All Publications Theoretical Chemistry

698D. Marchione, M. A. Izquierdo, G. Bistoni, R. W. A. Havenith, A. Macchioni, D. Zuccaccia, F. Tarantelli, L. Belpassi 13C NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes
Full article in pdf format
Chem. Eur. J., 23, 2722-27282017
697R. Alessandri, J. J. Uusitalo, A. H. de Vries, R. W. A. Havenith, and S. J. Marrink Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations
Full article in pdf format
J. Am. Chem. Soc., 139, 3697-37052017
696G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
Full article in pdf format
J. Chem. Phys., 146, 0641152017
695S. Zheng, N.R.M. Reintjes, M.A. Siegler, O. Roubeau, E. Bouwman, A. Rudavskyi, R.W.A. Havenith, S. BonnetStabilization of the Low-Spin State in a Mononuclear Iron(II) Complex and High-Temperature Cooperative Spin Crossover Mediated by Hydrogen Bonding
Full article in pdf format
Chem. Eur. J., 22, 331-3392016
694Hilde D. de GierLow exciton binding energies from computational predictions
Towards the next generation of organic photovoltaics

Full article in pdf format
Dissertation
Promotores: prof. dr. R. Broer
prof. dr. J.C. Hummelen
Co-promotor: dr. R.W.A. Havenith
2016
693Gerrit-Jan LinkerQuantum chemical studies of the physics around the metal-insulator transition in (EDO-TTF)2PF6
Full article in pdf format
Dissertation
Promotores: prof. dr. R. Broer
prof. dr. P. Th. van Duijnen
prof. dr. ir. P.H.M. van Loosdrecht
2016
692R. Maurice, R. Broer, N. Guihéry, C. de GraafZero-Field Splitting in Transition Metal Complexes: Ab Initio Calculations, Effective Hamiltonians, Model Hamiltonians, and Crystal-Field Models
Full article in pdf format
Handbook of Relativistic Quantum Chemistry, W. Liu (ed.), Springer-Verlag Berlin Heidelberg2016
691M. Remko, A. Remková, R. BroerA Comparative Study of Molecular Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of Some Antiplatelet Drugs
Full article in pdf format
Int. J. Mol. Sci., 17, 3882016
690H.D. de Gier, F. Jahani, R. Broer, J.C. Hummelen, R.W.A. HavenithPromising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues
Full article in pdf format
J. Chem. Phys. A, 120, 4664-46712016
689H.M. Khan, C. Grauffel, R. Broer, A.D. MacKerell, Jr., R.W.A. Havenith, N. ReuterImproving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)4+ Interactions
Full article in pdf format
J. Chem. Theory Comput., 12, 5585-55952016
688R. Tempelaar, L.J.A. Koster, R.W.A. Havenith, J. Knoester, T.L.C. JansenCharge Recombination Suppressed by Destructive Quantum Interference in Heterojunction Materials
Full article in pdf format
J. Phys. Chem. Lett., 7, 198-2032016
687G.J. Linker, P. Th. van Duijnen, P.H.M. van Loosdrecht, R. BroerThe thermal metal-insulator phase transition in (EDO-TTF)2PF6
Full article in pdf format
Mol. Phys., http://dx.doi.org/10.1080/00268976.2016.12637652016
686M. Remko, A. Remková, R. BroerTheoretical Study of Molecular Structure and Physicochemical Properties of Novel Factor Xa Inhibitors and Dual Factor Xa and Factor IIa Inhibitors
Full article in pdf format
Molecules, 21, 1852016
685A. Sanz Matías, R.W.A. Havenith, M. Alcamí, A. CeulemansIs C50 a superaromat? Evidence from electronic structure and ring current calculations
Full article in pdf format
Phys. Chem. Chem. Phys., 18, 11653-116602016
684S. Van Damme, G. Acke, R.W.A. Havenith, P. Bultinck Can the current density map topology be extracted from the nucleus independent chemical shifts?
Full article in pdf format
Phys. Chem. Chem. Phys., 18, 11746-117552016
683H.T. Pham, K.Z. Lim, R.W.A. Havenith, M.T. Nguyen Aromatic character of planar boron-based clusters revisited by ring current calculations
Full article in pdf format
Phys. Chem. Chem. Phys., 18, 11919-119312016
682A.-M. Pradipto, R. Broer, S. PicozziAb initio modelling of magnetic anisotropy in Sr3NiPtO6
Full article in pdf format
Phys. Chem. Chem. Phys., in press, DOI:10.1039/C5CP05954B2016
681B.J. Duke, R.W.A. HavenithImplications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen
Full article in pdf format
Theor. Chem. Acc., 135, 822016
680S. Torabi, F. Jahani, I. Van Severen, C. Kanimozhi, S. Patil, R. W. A. Havenith, R. C. Chiechi, L. Lutsen, D. J. M. Vanderzande, T. J. Cleij, J. C. Hummelen, L. J. A. KosterStrategy for Enhancing the Dielectric Constant of Organic Semiconductors Without Sacrificing Charge Carrier Mobility and Solubility
Full article in pdf format
Adv. Funct. Mater., 25, 150-1572015
679S. Radenković, J. Tošović, R. W. A. Havenith, P. BultinckRing Currents in Benzo- and Benzocyclobutadieno-Annelated Biphenylene Derivatives
Full article in pdf format
Chem. Phys. Chem., 16, 216-222 2015
678M. Remko, R. Broer, A. Remková, P. Th. Van DuijnenHow strong are Ca2+-heparin and Zn2+-heparin interactions?
Full article in pdf format
Chem. Phys. Lett., 621, 12-172015
677G.J. Linker, P. Th. van Duijnen, P.H.M. van Loosdrecht, R. BroerTheoretical study of the ground state of (EDO-TTF)2PF6
Full article in pdf format
Comp. Theor. Chem., 1069, 105-1112015
676Rob kloosterRelativity, correlation and core electron spectra
Full article in pdf format
Dissertation
Promotor: prof. dr. R. Broer
2015
675C.M. Gibson, R.W.A. Havenith, P.W. Fowler, L.W. JenneskensPlanar Homotropenylium Cation: A Transition State with Reversed Aromaticity
Full article in pdf format
J. Org. Chem., 80, 1395-14012015
674G.-J. Linker, P.H.M. van Loosdrecht, P. Th. van Duijnen, R. BroerPeriodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)2PF6
Full article in pdf format
Phys. Chem. Chem. Phys., 17, 30371-303772015
673A. Caretta, M.C. Donker, D.W. Perdok, D. Abbaszadeh, A.O. Polyakov, R.W.A. Havenith, T.T.M. Palstra, P.H.M. van LoosdrechtMeasurement of the acoustic-to-optical phonon coupling in multicomponent systems
Full article in pdf format
Phys. Rev. B, 91, 0541112015
672H.D. de Gier, R. Broer, R.W.A. HavenithOn the relation between local and charge-transfer exciton binding energies in organic photovoltaic materials
Full article in pdf format
Proc. of SPIE Vol. 9567, 9567ON-12015
671C. de Graaf, R. BroerTextbook in Theoretical Chemistry and Computational Modelling: Magnetic Interactions in Molecules and Solids
Springer, ISBN: 978-3-319-22950-82015
670M. Remko, R. Broer, A. Remková, P. Th. van DuijnenAcidity and metal (Mg2+, Ca2+, Zn2+) affinity of L-γ-carboxyglutamic acid and its peptide analog
Full article in pdf format
Chem. Phys. Lett., 614, 214-2192014
669P. Th. van Duijnen, H.D. de Gier, R. Broer, R.W.A. HavenithThe behaviour of charge distributions in dielectric media
Full article in pdf format
Chem. Phys. Lett., 615, 83-882014
668H.D. de Gier, B.J. Rietberg, R. Broer, R.W.A. HavenithInfluence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers
Full article in pdf format
Comp. Theor. Chem., 1040-1041, 202-2112014
667Andrii RudavskyiSpin crossover mechanisms unraveled by theory
Towards the design of new materials

Full article in pdf format
Dissertation
Promotores: prof. dr. R. Broer
prof. dr. C. Sousa Romero
2014
666A. Rudavskyi, C. Sousa, C. de Graaf, R.W.A. Havenith, R. BroerComputational approach to the study of thermal spin crossover phenomena
Full article in pdf format
J. Chem. Phys., 140, 1843182014
665T.P. Voortman, H.D. de Gier, R.W.A. Havenith, R.C. ChiechiStabilizing cations in the backbones of conjugated polymers
Full article in pdf format
J. Mater. Chem. C, 2, 3407-34152014
664S. Farokhipoor, C. Magén, S. Venkatesan, J. Íñiguez, C.J.M. Daumont, D. Rubi, E. Snoeck, M. Mostovoy, C. de Graaf, A. Müller, M. Döblinger, C. Scheu, B. NohedaArtificial chemical and magnetic structure at the domain walls of an epitaxial oxide
Full article in pdf format
Nature, 515, 379-3832014
663M. Lillington, R.W.A. Havenith, P.W. Fowler, J. Baker, L.W. JenneskensThe homotropenylium cation: a system with a pinched π ring current
Full article in pdf format
Phys. Chem. Chem. Phys., 16, 11566-115722014
662H.D. de Gier, R. Broer, R.W.A. HavenithNon-innocent side-chains with dipole moments in organic solar cells improve charge separation
Full article in pdf format
Phys. Chem. Chem. Phys., 16, 12454-124612014
661D.-C. Sergentu, R. Maurice, R. W. A. Havenith, R. Broer, D. Roca-SanjuánComputational determination of the dominant triplet population mechanism in photoexcited benzophenone
Full article in pdf format
Phys. Chem. Chem. Phys., 16, 25393-254032014
660A. Caretta, R. Miranti, R.W.A. Havenith, E. Rampi, M.C. Donker, G.R. Blake, M. Monagnese, A.O. Polyakov, R. Broer, T.T.M. Palstra, P.H.M. van LoosdrechtLow-frequency Raman study of the ferroelectric phase transition in a layered CuCl4-based organic-inorganic hybrid
Full article in pdf format
Phys. Rev. B, 89, 0243012014
659M. Remko, R. Broer, A. RemkovaA comparative study of the molecular structure, lipophilicity, solubility, acidity, absorption and polar surface area of coumarinic anticoagulants and direct thrombin inhibitors
Full article in pdf format
RSC Adv., 4, 8072-80842014
658J. Fischer, J.A. Lima, P.T.C. Freire, F.E.A. Melo, R.W.A. Havenith, J. Mendes Filho, R. Broer, J. Eckert, H.N. BordalloMolecular flexibility and structural instabilities in crystalline L-methionine
Full article in pdf format
Biophys. Chem., 180-181, 76-852013
657C. Sousa, C. de Graaf, A. Rudavskyi, R. Broer, J. Tatchen, M. Etinski, C.M. MarianUltrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2'-bipyridine)3]2+
Full article in pdf format
Chem. Eur. J., 19, 17541-175512013
656R. Ruamps, L.J. Batchelor, R. Maurice, N. Gogoi, P. Jiménez-Lozano, N. Guihéry, C. de Graaf, A.-L. Barra, J.-P. Sutter, T. MallahOrigin of the Magnetic Anisotropy in Heptacoordinate NiII and CoII Complexes
Full article in pdf format
Chem. Eur. J., 19, 950-9562013
655Milan Remko, Ria Broer, Piet Th. van DuijnenHow acidic are monomeric structural units of heparin?
Full article in pdf format
Chem. Phys. Lett., 590, 187-1912013
654A. Rudavskyi, R.W.A. Havenith, R. Broer, C. de Graaf, C. SousaExplanation of the site-specific spin crossover in Fe(mtz)6(BF4)2
Full article in pdf format
Dalton Trans., 42, 14702-147092013
653Zahid RashidVBSCF Methods. Classical Chemical Concepts and Beyond
Dissertation
Promotor: prof. dr. A. Meijerink
Co-promotor: dr. R.W.A. Havenith
2013
652Abdul Muizz PradiptoLocal Interactions in Magnetic and Ferroelectric Materials: Magnetic and Vibronic Couplings
Full article in pdf format
Dissertation
Promotores: prof. dr. R. Broer
prof. dr. C. de Graaf
2013
651T. Ba Tai, R.W.A. Havenith, J.L. Teunissen, A.R. Dok, S.D. Hallaert, M. Tho Nguyen, A. CeulemansParticle on a boron disk: ring currents and disk aromaticity in B202-
Full article in pdf format
Inorg. Chem., 52, 10595-106002013
650B. Mairychová, T. Svoboda, P. Štepnicka, A. Růzicka, R. W. A. Havenith, M. Alonso, F. De Proft, R. Jambor, L. DostálSynthesis and Structural Characterization of Heteroboroxines with MB2O3 Core (M = Sb, Bi, Sn)
Full article in pdf format
Inorg. Chem., 52, 1424-14312013
649R. Ruamps, R. Maurice, L.J. Batchelor, M. Boggio-Pasqua, R. Guillot, A.-L. Barra, J. Liu, E.-E. Bendeif, S. Pillet, S. Hill, T. Mallah, N. GuihéryGiant Ising-Type Magnetic Anisotropy in Trigonal Bipyramidal Ni(II) Complexes: Experiment and Theory
Full article in pdf format
J. Am. Chem. Soc., 135, 3017-30262013
648F. Vasconcelos, G. A. de Wijs, R. W. A. Havenith, M. Marsman, G. KresseFinite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods
Full article in pdf format
J. Chem. Phys., 139, 0141092013
647C.A. van Walree, R. Dabirian, M. Lutz, A.L. Spek, L.W. Jenneskens, R.W.A. HavenithMolecular and solid state structure of 4,4'-bis(tetrahydrothiopyranyl)
Full article in pdf format
J. Mol. Structure, 1036, 115-1202013
646H. Thi Nguyen, V. Son Nguyen, N. Tien Trung, R.W.A. Havenith, M. Tho NguyenDecomposition pathways of the neutral and protonated formamide in some lower-lying excited states
Full article in pdf format
J. Phys. Chem. A, 117, 7904-79172013
645G. Piccini, R.W.A. Havenith, R. Broer, M. StenerGold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior
Full article in pdf format
J. Phys. Chem. C, 117, 17196-172042013
644L.P. Lu, C. E. Finlayson, D. Kabra, S. Albert-Seifried, M. H. Song, R. W. A. Havenith, G. Tu, W. T. S. Huck, R. H. FriendThe Influence of Side-Chain Position on the Optoelectronic Properties of a Red-Emitting Conjugated Polymer
Full article in pdf format
Macromol. Chem. Phys., 214, 967-9742013
643R.C. Chiechi, R.W.A. Havenith, J.C. Hummelen, L.J.A. Koster, M.A. LoiModern plastic solar cells: materials, mechanisms and modeling
Full article in pdf format
Mater. Today, 16, 281-2892013
642W. P. Oziminski, M. Palusiak, J. Dominikowska, T. M. Krygowski, R. W. A. Havenith, C. M. Gibsone, P. W. FowlerCapturing the elusive aromaticity of bicalicene
Full article in pdf format
Phys. Chem. Chem. Phys., 15, 3286-32932013
641J.J. Szymczak, F.D. Hofmann, M. MeuwlyStructure and dynamics of solvent shells around photoexcited metal complexes
Full article in pdf format
Phys. Chem. Chem. Phys., DOI: 10.1039/c3cp44465a2013
640N. A. Bogdanov, R. Maurice, I. Rousochatzakis, J. van den Brink, L. HozoiMagnetic State of Pyrochlore Cd2Os2O7 Emerging from Strong Competition of Ligand Distortions and Longer-Range Crystalline Anisotropy
Full article in pdf format
Phys. Rev. Lett., 110, 1272062013
639Milan Remko, Piet Th. van Duijnen, Ria BroerStructure and stability of complexes of charged structural units of heparin with arginine and lysine
Full article in pdf format
RSC Adv., 3, 1789-17962013
638Milan Remko, Piet Th. Van Duijnen, Ria Broer Effect of metal ions (Li+, Na+, K+, Mg2+, and Ca2+) and water on the conformational changes of glycosidic bonds in heparin oligosaccharides
Full article in pdf format
RSC Adv., 3, 9843-9853 2013
637J.A. Lima Jr., P.T.C. Freire, F.E.A. Melo, J.M. Filho, J. Fischer, R.W.A. Havenith, R. Broer, H.N. BordalloUsing Raman spectroscopy to understand the origin of the phase transition observed in the crystalline sulfur based amino acid L-methionine
Full article in pdf format
Vib. Spectrosc., 65, 132-1412013
636J.-P. Costes, R. Maurice, L. VendierPentacoordinate NiII Complexes: Preparation, Magnetic Measurements, and Ab Initio Calculations of the Magnetic Anisotropy Terms
Full article in pdf format
Chem. Eur. J., 18, 4031-40402012
635Rob Klooster, Ria Broer, Michael FilatovCalculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method
Full article in pdf format
Chemical Physics, 395, 122-1272012
634Marcin L. ZielinskiAtoms in Valence Bond. Method, implementation and application
Full article in pdf format
Dissertation
Promotores: prof. dr. R. Broer and prof. dr. A. Meijerink
2012
633Hinne HettemaReducing Chemistry to Physics
Limits, Models, Consequences

Dissertation
Promotores: prof. dr. T.A.F. Kuipers and prof. dr. R. Broer
2012
632J.H. van Lenthe, R. Broer, Z. RashidOn the Efficiency of VBSCF Algorithms, A Comment on "An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory"
Full article in pdf format
J. Comput. Chem., 33, 911-9132012
631Zahid Rashid, Joop H. van Lenthe, Remco W.A. HavenithResonance and Aromaticity: An Ab Initio Valence Bond approach
Full article in pdf format
J. Phys. Chem. A, 116, 4778-47882012
630Gerrit-Jan Linker, Piet Th. van Duijnen, Paul H.M. van Loosdrecht, Ria BroerOff-Planar Geometry and Structural Instability of EDO-TTF Explained by Using the Extended Debye Polarizability Model for Bond Angles
Full article in pdf format
J. Phys. Chem. A, 116, 7219-72272012
629Remco W.A. Havenith, Hilde D. de Gier, Ria BroerExplorative computational study of the singlet fission process
Full article in pdf format
Mol. Phys., 110, 2445-24542012
628Abdul-Muizz Pradipto, Remi Maurice, Nathalie Guihéry, Coen de Graaf, and Ria BroerFirst Principles Study of Magnetic Interactions in Cupric Oxide
Full article in pdf format
Phys Rev B, 85, 0144092012
627Remco W.A. Havenith, Frank De Proft, Leonardus W. Jenneskens, Patrick W. FowlerRelativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals
Full article in pdf format
Phys. Chem. Chem. Phys., 14, 9897-99052012
626Alex Domingo, Antonio Rodríguez-Fortea, Marcel Swart, Coen de Graaf, Ria BroerAb initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
Full article in pdf format
Phys. Rev. B, 85, 1551432012
625Rémi Maurice, Abdul-Muizz Pradipto, Coen de Graaf, Ria BroerMagnetic interactions in LiCu2O2: Single-chain versus double-chain models
Full article in pdf format
Phys. Rev. B, 86, 0244112012
624Tim Fievez, Frank De Proft, Paul Geerlings, Bert M. Weckhuysen, Remco W.A. HavenithConceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts
Full article in pdf format
Catal. Today 177, 3-112011
623Reshmi KurianFirst principles theoretical modeling of the isomer shift of Mõssbauer spectra
Full article in pdf format
Dissertation
Promotor: prof. dr. M. Filatov
2011
622Andranik Koryunovich KazaryanTheoretical modeling of the dynamics of photo-excited states in light-driven molecular rotary motors
Full article in pdf format
Dissertation
Promotor: prof. dr. M. Filatov
2011
621Layo van het Goor, Piet Th. van Duijnen, Carola Koper, Leonardus W. Jenneskens, Remco W. A. Havenith, František Hartlπ-dimerization of pleiadiene radical cations at low temperatures revealed by UV-vis spectroelectrochemistry and quantum theory
Full article in pdf format
J Solid State Electrochem 15:2107-21172011
620Mauro Del Ben, Remco W. A. Havenith, Ria Broer, and Mauro StenerDensity Functional Study on the Morphology and Photoabsorption of CdSe Nanoclusters
Full article in pdf format
J. Phys. Chem. C, 115, 16782-167962011
619Leonardus W. Jenneskens, Remco W. A. Havenith, Alessandro Soncini and Patrick W. Fowler Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5]paracyclophane
Full article in pdf format
Phys. Chem. Chem. Phys., 13, 16861-168662011
618Mulder, Frans A.A.; Filatov, Michael NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination
Full article in pdf format
Chem. Soc. Rev., 39, 578-5902010
617Gerrit-Jan Linker, Paul H.M. van Loosdrecht, Piet van Duijnen, Ria BroerComparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF)2PF6 crystal
Full article in pdf format
Chemical Physics Letters 487, 220-2252010
616R. BroerThe Effects of Relativity in Materials Science: Core Electron Spectra
Full article in pdf format
in: M. Barysz and Y. Ishikawa (eds.), Relativistic Methods for Chemists, Challenges and Advances in Computational Chemistry and Physics 10, Ch. 8, Springer (2010) pp. 351-3712010
615MARCEL SWART, PIET TH. VAN DUIJNENAtomic Radii in Molecules for Use in a Polarizable Force Field
Full article in pdf format
International Journal of Quantum Chemistry, accepted2010
614R. Maurice, A.M. Pradipto, N. Guihéry, R. Broer, and C. de GraafAntisymmetric magnetic interactions in oxo-bridged Copper (II) Bimetallic Systems
Full article in pdf format
J. Chem. Theory Comput. 2010, 6, 3092–31012010
613Kazaryan, Andranik; Kistemaker, Jos C.M.; Schäfer, Lars V.; Browne, Wesley R.; Feringa, Ben L.; Filatov, MichaelUnderstanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor
Full article in pdf format
J. Phys. Chem. A, 114, 5058-50672010
612Piet Th. van Duijnen and Marcel SwartOn the 'atomic' polarizabilities in small Sin clusters and the dielectric constant of 'bulk' silicon
Full article in pdf format
J.Phys.Chem.C, 114, 20547-205552010
611Kurian, Reshmi; Filatov, MichaelCalibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?
Full article in pdf format
Phys. Chem. Chem. Phys., 12, 2758-27622010
610Fernandez, Julio J.; Kollmar, Christian; Filatov, Michael Obtaining stable solutions of the optimized-effective-potential method in the basis set representation
Full article in pdf format
Phys. Rev. A 82, 0225082010
609Milan Remko, Piet Th. Van Duijnen, Ria BroerMolecular structure of basic oligomeric building units of heparan-sulfate glycosaminoglycans
Full article in pdf format
Struct. Chem., 21:965-976, DOI 10.1007/s11224-010-9633-72010
608Marcin Zielinski, Remco W. A. Havenith, Leonardus W. Jenneskens, Joop H. van LentheA comparison of approaches to estimate the resonance energy
Full article in pdf format
Theor Chem Acc, 127:19-252010
607Filatov, M.First principles calculation of Mossbauer isomer shift
Full article in pdf format
Coordination Chemistry Reviews 253 (5-6) pp. 594-6052009
606Kraka, E., Filatov, M. & Cremer, D.Comparison of gold bonding with mercury bonding
Full article in pdf format
Croatica Chemica Acta 82 (1) pp. 233-2432009
605Adrian StanConserving Approximations in Nonequilibrium Green Function Theory
Full article in pdf format
Dissertation
Promotores: prof. dr. R. van Leeuwen en prof. dr. R. Broer
2009
604Kurian, R. & Filatov, M.Calibration of Sn-119 isomer shift using ab initio wave function methods
Full article in pdf format
Journal of Chemical Physics 130 (12) art. 124121 2009
603Adrian Stan, Nils Erik Dahlen and Robert van LeeuwenLevels of self-consistency in the GW approximation
Full article in pdf format
Journal of Chemical Physics, Volume 130, 1141052009
602Adrian Stan, Nils Erik Dahlen and Robert van LeeuwenTime-propagation of the Kadanoff-Baym equations for inhomogeneous systems
Full article in pdf format
Journal of Chemical Physics, Volume 130, 2241012009
601Andranik Kazaryan and Michael FilatovDensity functional study of the ground and excited state potential energy surfaces of a light-driven rotary molecular motor (3R,3 ' R)-(P,P)-trans-1,1 ',2,2 ',3,3 ',4,4 '-Octahydro-3,3 '-dimethyl-4,4 '-biphenanthrylidene
Full article in pdf format
Journal of Physical Chemistry A 113 (43) pp. 11630-116342009
600Havenith, Remco W. A., Meijer, Anthony J. H. M., Irving, Benjamin J. and Fowler, Patrick W.Comparison of ring currents evaluated consistently at density functional and Hartree-Fock levels
Full article in pdf format
Molecular Physics, 107: 23, 2591- 26002009
599Rubi, D., de Graaf, C., Daumont, C.J.M., Mannix, D., Broer, R. & Noheda, B.Ferromagnetism and increased ionicity in epitaxially grown TbMnO3 films
Full article in pdf format
Physical Review B 79 (1) art. 014416 2009
598Balzer, K., Bonitz, M., van Leeuwen, R., Stan, A. & Dahlen, N.E.Nonequilibrium Green's function approach to strongly correlated few-electron quantum dots
Full article in pdf format
Physical Review B 79 (24) art. 245306 2009
597Aymeric Sadoc, Ria Broer, Coen de GraafCASSCF study of the relation between the Fe charge and the Mössbauer isomer shift
Full article in pdf format
Chemical Physics Letters 454, 196-2002008
596Cremer, D., Kraka, E. & Filatov, M.Bonding in mercury molecules described by the normalized elimination of the small component and coupled cluster theory
Full article in pdf format
Chemphyschem 9 (17) pp. 2510-25212008
595Olena O. ButriyElectron-nuclear coupling in time-dependent multicomponent density functional theory
Full article in pdf format
Dissertation
Promotor: prof. dr. R. Broer Copromotores: dr. ir. P. L. de Boeij dr. R. van Leeuwen
2008
594Aymeric Gaël Jocelyn SadocCharge disproportionation in transition metal oxides
Full article in pdf format
Dissertation
Promotores: prof. dr. R. Broer and prof. C. de Graaf
2008
593A. Sadoc, C. de Graaf, R. BroerEmbedded Cluster Approach: 3d Perovskite Oxides
Full article in pdf format
Encyclopedia of Materials: Science and Technology, p. 1 - 62008
592Duijnen, P.Th.van, Swart M. and Jensen L.The discrete reaction field approach for calculating solvent effects
Full article in pdf format
In: Solvation effects on molecules and biomolecules, S. Canuto, Editor. Springer. p. 39-1032008
591Paul. S. Bagus, R. Broer and Eugene S. IltonAtomic Near-Degeneracy For Photoemission: Generality of 4f Excitations
Full article in pdf format
J. El. Spctr. Rel. Phen. 165, 46-492008
590Havenith, Remco W.A.; Wijs, Gilles A. de; Attema, Jisk J.; Niermann, Natascha; Speller, Sylvia; Groot, Robert A. deTheoretical Study of the Stable Radicals Galvinoxyl, Azagalvinoxyl and Wurster's Blue Perchlorate in the Solid State
Full article in pdf format
J. Phys. Chem. A, 112, 7734-77382008
589Javier Luzon, Miguel Castro, Esther J. M. Vertelman, Regis Y. N. Gengler, Petra J. van Koningsbruggen, Olga Molodtsova, Martin Knupfer, Petra Rudolf, Paul H. M. van Loosdrecht, and Ria BroerPrediction of the Equilibrium Structures and Photomagnetic Properties of the Prussian Blue Analogue RbMn[Fe(CN)6] by Density Functional Theory
Full article in pdf format
J. Phys. Chem. A, Vol. 112, No. 25, 5742-57482008
588Kollmar, C. & Filatov, M.The role of orbital products in the optimized effective potential method
Full article in pdf format
Journal of Chemical Physics 128 (6) art. 0641012008
587Reshmi Kurian and Michael FilatovDFT approach to the calculation of Mosssbauer isomer shifts
Full article in pdf format
Journal of Chemical Theory and Computation 4 (2) pp. 278-2852008
586Kazaryan, A., Heuver, J. & Filatov, M.Excitation energies from spin-restricted ensemble-referenced Kohn-Sham method: A state-average approach
Full article in pdf format
Journal of Physical Chemistry A 112 (50) pp. 12980-129882008
585Danovich, D. & Filatov, M.No-pair bonding in coinage metal dimers
Full article in pdf format
Journal of Physical Chemistry A 112 (50) pp. 12995-130012008
584Yunfang Yu, Yongqin Wei, Ria Broer, Rongjian Sa and Kechen WuMononuclear, trinuclear, and hetero-trinuclear supramolecular complexes containing a new tri-sulfonate ligand and cobalt(II)/copper(II)-(1,10-phenanthroline)2 building blocks
Full article in pdf format
Journal of Solid State Chemistry 181, 539-5512008
583Rob KloosterDensity matrix functional theory
Full article in pdf format
Colloquium, Rijksuniversiteit Groningen, supervisor dr.R. van Leeuwen2007
582Yongqin Wei, Kechen Wu, Ria Broer, Botao Zhuang, Yunfang YuA Polymeric Cobalt Compound [Co(DCNT)(H2O)]n with Novel Topology: Synthesis, Structure, Luminescence, and Magnetic Property
Full article in pdf format
Inorg. Chem. Comm. 10 910-9132007
581Yunfang Yu, Yongqin Wei, Ria Broer and Kechen WuSelf-assembly of novel supramolecular silver(I) compound based on mixed ligands bipy/TST3-, H3TST=2,4,6-tris (4-sulfophenylamino)-1,3,5-triazine
Full article in pdf format
Inorganic Chemistry Communications 10, 1289-12932007
580Aymeric Sadoc and Ria Broer, Coen de GraafThe role of charge transfer configurations in LaMnO3, CaMnO3 and CaFeO3
Full article in pdf format
J. Chem. Phys. 126, 1347092007
579Piet Th. van Duijnen, Shannon N. Greene, and Nigel G. J. RichardsTime-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]- in aqueous solution
Full article in pdf format
J. Chem. Phys. 127, 0451052007
578P. Romaniello and P. L. de BoeijRelativistic two-component formulation of time-dependent current-density functional theory: Application to the linear response of solids
Full article in pdf format
J. Chem. Phys. 127, 1741112007
577Kollmar, C. & Filatov, M.Optimized effective potential method: Is it possible to obtain an accurate representation of the response function for finite orbital basis sets?
Full article in pdf format
Journal of Chemical Physics 127 (11) art. 1141042007
576Filatov, M. On the calculation of Mossbauer isomer shift
Full article in pdf format
Journal of Chemical Physics 127 (8) art. 0841012007
575Moreira, I.P.R., Costa, R., Filatov, M. & Illas, F.Restricted ensemble-referenced Kohn-Sham versus broken symmetry approaches in density functional theory: Magnetic coupling in Cu binuclear complexes
Full article in pdf format
Journal of Chemical Theory and Computation 3 (3) pp. 764-7742007
574Milan Remko, Piet Th. Van Duijnen and Claus-Wilhelm von der LiethStructure and stability of Li(I) and Na(I) - Carboxylate, sulfate and phosphate complexes
Full article in pdf format
Journal of Molecular Structure: THEOCHEM 814 119-1252007
573Eugene S. Kadantsev, Rob Klooster, Paul L. de Boeij and Tom ZieglerThe Formulation and Implementation of Analytic Energy Gradients for Periodic Density Functional Calculations with STO/NAO Bloch Basis Set
Full article in pdf format
Molecular Physics2007
572J.A. Berger, P.L. de Boeij, and R. van LeeuwenAnalysis of the Vignale-Kohn current functional in the calculation of the optical spectra of semiconductors
Full article in pdf format
Phys. Rev. B 75, 0351162007
571Aymeric Sadoc, Coen de Graaf, and Ria BroerQuantum chemical study of the nature of the ground state and the pressure-induced spin transition in CaFeO3
Full article in pdf format
Phys. Rev. B 75, 1651162007
570Daniele Fausti, Tom T. A. Lummen, Cosmina Angelescu, Roberto Macovez, Javier Luzon, Ria Broer, Petra Rudolf, and Paul H.M. van Loosdrecht, Natalia Tristan and Bernd Büchner, Sander van Smaalen, Angela Möller, Gerd Meyer, and Timo TaetzSymmetry disquisition on the TiOX phase diagram
Full article in pdf format
Phys. Rev. B. 75 2451142007
569Michael Mundt, Stephan Kümmel, Robert van Leeuwen, Paul-Gerhard ReinhardViolation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation
Full article in pdf format
PHYSICAL REVIEW A 75, 0505012007
568O. Butriy, H. Ebadi, P. L. de Boeij, R. van Leeuwen, and E. K. U. GrossMulticomponent density-functional theory for time-dependent systems
Full article in pdf format
Physical Review A 76, 0525142007
567Roberto Macovez, Javier Luzon, Joachim Schiessling, Aymeric Sadoc, Lisbeth Kjeldgaard, Sander van Smaalen, Daniele Fausti, Paul H. M. van Loosdrecht, Ria Broer, and Petra RudolfHybridization, superexchange, and competing magnetoelastic interactions in TiOBr
Full article in pdf format
PHYSICAL REVIEW B 76 (20)2007
566M. Bonitz, K. Balzer, and R. van LeeuwenInvariance of the Kohn center-of-mass mode in a conserving theory
Full article in pdf format
Physical Review B 76, 0453412007
565Nils Erik Dahlen and Robert van LeeuwenSolving the Kadanoff-Baym Equations for Inhomogeneous Systems:
Application to Atoms and Molecules

Full article in pdf format
Physical Review Letters 98, 1530042007
564Filatov, M. & Dyall, K.G.On the convergence of the normalized elimination of the small component (NESC) method
Full article in pdf format
Theoretical Chemistry Accounts 117 (3) 333-3382007
563L.Hozoi, A.H. de Vries, R.Broer, C.de Graaf, P.S. BagusNi 3s-hole states in NiO by non-orthogonal configuration interaction
Full article in pdf format
Chemical Physics 331, 178-1852006
562Paul S. Bagus, Ria Broer and Fulvio ParmigianiAnomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar
Full article in pdf format
Chemical Physics Letters 421, 148-1512006
561Esther J.M. Vertelman, Enrico Maccallini, Dimitris Gournis, Petra Rudolf, Thomas Bakas, Javier Luzon, Ria Broer, Audrius Pugzlys, Tom T. A. Lummen, Paul H.M. van Loosdrecht, Petra J. van KoningsbruggenThe influence of defects on the electron transfer and magnetic properties of RbxMn[Fe(CN)6]y.zH2O
Full article in pdf format
Chemistry of Materials 18, 1951-19632006
560Alexandrina StoyanovaDelocalized and Correlated Wave Functions for Excited States in Extended Systems
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer2006
559Pina RomanielloTime-Dependent Current-Density-Functional Theory for Metals
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer, Copromotor: dr. ir. P. L. de Boeij2006
558Arjan BergerCurrent-Density Functionals in Extended Systems
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer, Copromotores: dr. R. van Leeuwen, dr. ir. P. L. de Boeij2006
557Adrian Stan, Nils Erik Dahlen and Robert van LeeuwenFully self-consistent GW calculations for atoms and molecules
Full article in pdf format
Europhys. Lett. 76, 2982006
556Jensen L. and Duijnen, P.Th. vanThe Discrete Solvent Reaction Field model: A Quantum mechanics/Molecular mechanics model for calculating nonlinear optical properties of molecules in the condensed phase
In: Atoms, molecules and clusters in electric fields. Theoretical approaches to the calculation of electric polarizability, G. Maroulis, Editor. Imperial College Press: London. p. 1-43. 2006
555L. Jensen, M.Swart, P.Th. van Duijnen, and J. AutschbachCircular Dichroism Spectrum of [Co(en)3]3+ in Water: A Discrete Solvent Reaction Field Study
Full article in pdf format
Int.J.Quantum Chem. Vol 106, 2479-24882006
554Ria Broer and Joop van LentheSpecial issue: Dedicated to the memory of Jaap G. Snijders - Preface
International Journal of Quantum Chemistry 106 (12) 24092006
553Ria Broer and Joop van LentheIn memory of Jaap G. Snijders (1951-2003)
Full article in pdf format
International Journal of Quantum Chemistry, Vol 106, 2410-24112006
552A. Stoyanova, C. Sousa, C. De Graaf, R. BroerHopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites
Full article in pdf format
International Journal of Quantum Chemistry, Vol 106, 2444-24572006
551C. Adamo, V. Barone, A. Bencini, R. Broer, M. Filatov, N.M. Harrison, F. Illas, J.P. Malrieu and I. de P.R. MoreiraComment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error"
Full article in pdf format
J. Chem. Phys. 123, 1641102006
550C. Adamo, V. Barone, A. Bencini, R. Broer and M. Filatov, N. M. Harrison, F. Illas, J. P. Malrieu, I. de P. R. MoreiraComment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)]
Full article in pdf format
J. Chem.Phys., 124 (107101)2006
549P. Th. van Duijnen and T.L. NetzelExplicit Solvent DRF INDOs/CIS Computations of Charge Transfer State Energetics in a Pyrenyldeoxyuridine Nucleoside Model
Full article in pdf format
J.Phys.Chem.A, 110, 2204-22132006
548Nils Erik Dahlen, Adrian Stan and Robert van LeeuwenNonequilibrium Green function theory for excitation and transport in atoms and molecules
Full article in pdf format
Journal of Physics, Conf.Ser. 35, p.324-3392006
547Nils Erik Dahlen, Robert van Leeuwen and Adrian StanPropagating the Kadanoff-Baym equations for atoms and molecules
Full article in pdf format
Journal of Physics, Conf.Ser. 35, p.340-3482006
546R.van Leeuwen and E.K.U.GrossMulticomponent Density-Functional Theory
Chapter 6 in "Time-Dependent Density Functional Theory"

Full article in pdf format
Lectures Notes in Physics vol. 706 (Springer)2006
545G.Stefanucci, C.-O.Almbladh, S.Kurth, E.K.U.Gross, A.Rubio, R.van Leeuwen, N.E.Dahlen and U.von BarthTime-Dependent Transport Through Single Molecules: Nonequilibrium Green's Functions
Chapter 32 in "Time-Dependent Density Functional Theory"

Full article in pdf format
Lectures Notes in Physics vol. 706 (Springer)2006
544R.van LeeuwenBeyond the Runge-Gross Theorem
Chapter 2 in "Time-Dependent Density Functional Theory"

Full article in pdf format
Lectures Notes in Physics vol. 706 (Springer)2006
543R.van Leeuwen, N.E.Dahlen, G.Stefanucci, C.-O.Almbladh and U.von BarthIntroduction to the Keldysh Formalism
Chapter 3 in "Time-Dependent Density Functional Theory"

Full article in pdf format
Lectures Notes in Physics vol. 706 (Springer)2006
542P.L. de BoeijLinear Response Calculations for Polymers
Chapter 21 in "Time-Dependent Density Functional Theory"

Full article in pdf format
Lectures Notes in Physics vol. 706 (Springer)2006
541P.L. de BoeijSolids from Time-Dependent Current DFT
Chapter 19 in "Time-Dependent Density Functional Theory"

Full article in pdf format
Lectures Notes in Physics vol. 706 (Springer)2006
540P.L. de BoeijSolution of the Linear-Response Equations in a Basis Set
Chapter 13 in "Time-Dependent Density Functional Theory"

Full article in pdf format
Lectures Notes in Physics vol. 706 (Springer)2006
539Rob KloosterGradients of the Kohn-Sham energy in crystals
Full article in pdf format
Master Thesis Theoretical Chemistry, Rijksuniversiteit Groningen, supervisor dr.ir.P.L.de Boeij2006
538 M.Swart, P.Th. van DuijnenDRF90: a Polarizable Force Field.
Full article in pdf format
Molec. Simul. Vol. 32, No. 62006
537J.A. Berger, P. Romaniello, R. van Leeuwen, and P.L. de BoeijPerformance of the Vignale-Kohn functional in the linear response of metals
Full article in pdf format
Phys. Rev. B 74, 2451172006
536T.Torsti, T.Eirola, J.Enkovaara, T.Hakala, P.Havu, V.Havu, T.Höynälänmaa, J.Ignatius, M.Lyly, I.Makkonen, T.T.Rantala, J.Ruokolainen, K.Ruotsalainen, E.Räsänen, H.Saarikoski, and M.J.PuskaThree real-space discretization techniques in electronic structure calculations
Full article in pdf format
Phys. Stat. Sol. (b) 243, No. 5, 1016-10532006
535Nils Erik Dahlen, Robert van Leeuwen and Ulf von BarthVariational energy functionals of the Green function and of the density tested on molecules
Full article in pdf format
Physical Review A 73, 0125112006
534P. Romaniello and P. L. de Boeij, F. Carbone and D. van der MarelOptical properties of bcc transition metals in the range 0-40 eV
Full article in pdf format
Physical Review B., 73, 0751152006
533Robert van Leeuwen, Nils Erik Dahlen and Adrian StanTotal energies from variational functionals of the Green function and the renormalized four-point vertex
Full article in pdf format
Physical Review B74, 1951052006
532J.H. van LiendenCharge transport in trans-polyacetylene
Full article in pdf format
Scriptie Theoretical Chemistry, Rijksuniversiteit Groningen, supervisor dr. R. van Leeuwen2006
531Illas, F., Moreira, I.D.R., Bofill, J.M. & Filatov, M.Spin symmetry requirements in density functional theory: The proper way to predict magnetic coupling constants in molecules and solids
Full article in pdf format
Theoretical Chemistry Accounts 116 (4-5) 587-5972006
530M. van den Bosch, M. Swart, J.G. Snijders, H.J.C. Berendsen, A.E. Mark, C. Oostenbrink, W.F. van Gunsteren, and G.W. CantersCalculation of the redox potential of the protein azurin and some mutants
Full article in pdf format
ChemBioChem, 6 (2005) p. 738-7462005
529Meta van FaassenTime-Dependent Current-Density-Functional Theory for Molecules
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer, Copromotores: dr. ir. P. L. de Boeij, dr. R. van Leeuwen2005
528L. Jensen and P.Th. van DuijnenThe refractive index and third-order nonlinear susceptibility of C60 in the condensed phase, calculated with the Discrete Reaction Field solvent model
Full article in pdf format
Int. J. Quantum Chem., 2005. 102(1): p. 612-6192005
527N.E. Dahlen, R.van Leeuwen and U. von BarthVariational energy functionals of the Green function tested on molecules
Full article in pdf format
International Journal of Quantum Chemistry 101: 512-5192005
526L. Jensen, M.Swart, and P.Th. van DuijnenMicroscopic and macroscopic polarization witin a combined quantum mechanics and molecuar mechanics model
Full article in pdf format
J. Chem.Phys., 2005. 122: p. 034103/142005
525F. C. Grozema, M. Swart, R.W.J. Zijlstra, J. J. Piet, L. D.A. Siebbeles, and P.Th. van DuijnenQM/MM study of the role of the solvent in the formation of the charge separated excited state in 9, 9'-bianthryl.
Full article in pdf format
J.Am.Chem.Soc., 2005. 127: p. 11019-110282005
524N.E.Dahlen and R.van LeeuwenSelf-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation
Full article in pdf format
J.Chem.Phys. 122, 1641022005
523P. Romaniello and P. L. de BoeijThe role of relativity in the optical response of gold within the time-dependent current-density-functional theory
Full article in pdf format
J.Chem.Phys. 122, 1643032005
522L. Jensen and P.Th. van DuijnenThe second-harmonic generation of p-nitroaniline in 1,4-dioxane: A quantum mechanical/molecular mechanics study
Full article in pdf format
J.Chem.Phys., 123, 074307 (2005)2005
521Michael Filatov and Dieter CremerA gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian-Formulation and applications
Full article in pdf format
Journal of chemical physics 122, 0441042005
520Michael Filatov and Dieter CremerConnection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory
Full article in pdf format
Journal of chemical physics 122, 0641042005
519Michael Filatov and Dieter CremerCalculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional
Full article in pdf format
Journal of chemical physics 123, 1241012005
518K. Satitkovitchai, Y. Pavlyukh, and W. HübnerAb initio study of spin-orbit coupling effects on the low-lying excited states of NiO
Full article in pdf format
Phys. Rev. B 72, 0451162005
517J.A.Berger, P.L.de Boeij, and R.van LeeuwenAnalysis of the viscoelastic coefficients in the Vignale-Kohn functional: The cases of one- and three-dimensional polyacetylene
Full article in pdf format
Phys.Rev.B 71, 1551042005
516P. Romaniello and P.L.de BoeijTime-dependent current-density-functional theory for the metallic response of solids
Full article in pdf format
Physical Review B 71 (15): 1551082005
515Ulf von Barth, Nils Erik Dahlen, Robert van Leeuwen and Gianluca StefanucciConserving approximations in time-dependent density functional theory
Full article in pdf format
Physical Review B72, p.2351092005
514J. A. Berger, P. L. de Boeij, and R. van LeeuwenA physical model for the longitudinal polarizabilities of polymer chains
Full article in pdf format
THE JOURNAL OF CHEMICAL PHYSICS 123, 1749102005
513Paul. S. Bagus, R. Broer, and Eugene S. IltonA New Near Degeneracy Effect For Photoemission In Transition Metals
Full article in pdf format
Chem. Phys. Lett. 394 (1-3): 150-1542004
512M. van Faassen, L. Jensen, J. A. Berger, P. L. de BoeijSize-scaling of the polarizability of tubular fullerenes investigated with time-dependent (current)-density-functional theory
Full article in pdf format
Chemical Physics Letters 395 (4-6): 274-2782004
511Elfi Kraka, Josep Anglada, Angelica Hjerpe, Michael Filatov and Dieter Cremerm-Benzyne and bicyclo[3.1.0]hexatriene – which isomer is more stable? – a quantum chemical investigation
Full article in pdf format
Chemical Physics Letters, Volume 348, Pages 115-1252004
510T. Kreibich, R.van Leeuwen and E.K.U. GrossTime-dependent variational approach to molecules in strong laser fields
Full article in pdf format
Chemical Physics, vol.304, p.183-2022004
509Michael Filatov and Dieter CremerRevision of the Dissociation Energies of Mercury Chalcogenides - Unusual Types of Mercury Bonding
Full article in pdf format
ChemPhysChem 5, 1547 – 15572004
508L.JensenModelling of optical response properties: Application to nanostructures
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotores prof.dr. J. Knoester, prof.dr.ing. P. Th. van Duijnen2004
507R.-H. Xie, Q.Rao, L.JensenOptical nonlinearities of fullerenes and carbon nanotubes
in "Encyclopedia of Nanoscience and Nanotechnology", American Scientific Publisher; Vol 8, 67-992004
506R.van Leeuwen and N.E. DahlenConserving approximations in nonequilibrium Green function and density functional theory.
Full article in pdf format
In: "The Electron Liquid Model in Condensed Matter Physics", Volume 157 of the International School of Physics "Enrico Fermi"; Edited by: G.F. Giuliani and G. Vignale2004
505Nils Erik Dahlen and Ulf von BarthVariational second-order Møller-Plesset theory based on the Luttinger-Ward functional
Full article in pdf format
J. Chem. Phys. 120 (15)2004
504C.de Graaf , L.Hozoi and R.BroerMagnetic interactions in calcium and sodium ladder vanadates
Full article in pdf format
J. Chem. Phys. 120 (2), 961-9672004
503M.van Faassen and P.L.de BoeijErratum: Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional
Full article in pdf format
J. Chem. Phys. 120 (24): 11967-119672004
502M.van Faassen and P.L.de BoeijExcitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional
Full article in pdf format
J. Chem. Phys. 120, 8353-83632004
501M. van den Bosch, M. Swart, W.F. van Gunsteren and G.W. CantersSimulation of the Substrate Cavity Dynamics of Quercetinase
Full article in pdf format
J. Mol. Biol.,344, p. 725-7382004
500B.Rizzuti, M.Swart, L.Sportelli, R.GuzziActive site modeling in copper azurin molecular dynamics simulations
Full article in pdf format
J. Mol. Mod. 10, 25-312004
499L.Jensen, P.-O.Åstrand, K.V.MikkelsenThe Static Polarizability and Second Hyperpolarizability of Fullerenes and Carbon Nanotubes
Full article in pdf format
J. Phys. Chem. A, ASAP Article2004
498F.C. Grozema, P. Th. van Duijnen, L.D.A. Siebbeles, A. Goossens, S.W. de LeeuwElectronic structure of thienylene vinylene oligomers: singlet excited sates, triplet excited states, cations, and dications
Full article in pdf format
J. Phys. Chem. B, 108, 16139-161462004
497L.Jensen, P.-O.Åstrand, K.V.MikkelsenMicroscopic and Macroscopic Polarization in C60 Fullerene Clusters as Calculated by an Electrostatic Interaction Model
Full article in pdf format
J. Phys. Chem. B, 108(24) 8226-82332004
496M.Swart, J.G.Snijders, P.Th.van DuijnenPolarizabilities of amino acid residues
Full article in pdf format
JCSME 4 (2004) 419-4252004
495Michael Filatov and Dieter CremerCalculation of indirect nuclear spin–spin coupling constants within the regular approximation for relativistic effects
Full article in pdf format
Journal of chemical physics 120, 242004
494M.van Faassen and P.L.de BoeijExcitation energies of π-conjugated oligomers within time-dependent current-density functional theory
Full article in pdf format
Journal of Chemical Physics 121 (21): 10707-107142004
493Michael Filatov and Dieter CremerRelativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory
Full article in pdf format
Journal of chemical physics 121, 122004
492Rob KloosterApplication of time-dependent current-density-functional theory to excitations in atoms
Full article in pdf format
Master Thesis Theoretical Chemistry, Rijksuniversiteit Groningen, supervisors dr.ir.P.L.de Boeij and dr. R. van Leeuwen2004
491R. Gómez-Abal, O. Ney, K. Satitkovitchai, W. HübnerAll-Optical Subpicosecond Magnetic Switching in NiO(001)
Full article in pdf format
Phys. Rev. Lett. 92, 227402 (2004)2004
490R.van LeeuwenFirst-principles approach to the electron-phonon interaction
Full article in pdf format
Physical Review B 69, 1151102004
489Nils Erik Dahlen and Ulf von BarthVariational energy functionals tested on atoms
Full article in pdf format
Physical Review B 69, 1951022004
488C. de Graaf, C. Sousa, R. BroerAb initio study of the charge order and Zener polaron formation in half doped manganites
Full article in pdf format
Physical Review B 70, 2351042004
487M.Swart, J.G.SnijdersErratum: Accuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections
Full article in pdf format
Theor. Chem. Acc. 111 (2004) p. 56-562004
486R.van LeeuwenDensity functional approach to the many-body problem:
key concepts and exact functionals

Full article in pdf format
Advances in Quantum Chemistry Vol.43, p.24-942003
485T.la Cour Jansen, K.Duppen, J.G.SnijdersThe effect of induced multipoles on the fifth-order Raman response
Full article in pdf format
Bull. Kor. Chem. Soc. 24, 1102-11062003
484R.-H. Xie, L.Jensen, G.W.Bryant, J.Zhao, V.H.Smith Jr.Structural, electronic, and magnetic properties of heterofullerene C48B12
Full article in pdf format
Chem. Phys. Lett. 375, 445-4512003
483Michael Filatov and Dieter CremerRelativistically corrected geometries obtained with analytical gradients: normalized elimination of the small component using an effective potential
Full article in pdf format
Chemical Physics Letters, Volume 370, Pages 647 - 6532003
482Michael FilatovOn the binding of carbonyl to a single palladium atom
Full article in pdf format
Chemical Physics Letters, Volume 373, Pages 131 - 1352003
481L.HozoiLocalized States in Transition Metal Oxides
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.J.G.Snijders, copromotor dr. R. Broer2003
480T.la Cour Jansen, K.Duppen, J.G.SnijdersThe finite field approach to the third- and fifth-order Raman response of liquids
Full article in pdf format
In "Nonlinear Optical Responses of Molecules, Solids and Liquids: Methods and Applications, 2003: 151-178", M.Papadopoulos editor, Research Signpost Trivandrum, India, ISBN: 81-7736-163-52003
479R.van LeeuwenNonequilibrium Green Functions in Time-Dependent Current-Density-Functional Theory
Full article in pdf format
In "Progress in Nonequilibrium Green's Functions II", Michael Bonitz and Dirk Semkat (Eds.), World Scientific, Singapore, p. 427-435 2003
478R.van LeeuwenThe Keldysh Formalism Applied to Time-Dependent Current-Density-Functional Theory
Full article in pdf format
In "The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State", eds. N.I.Gidopoulos and S.Wilson, Book series: Progress in Theoretical Chemistry and Physics, Vol.24, Kluwer2003
477T.Kreibich, N.I.Gidopoulos, R.van Leeuwen and E.K.U.GrossTowards time-dependent density-functional theory for molecules in strong laser pulses
In "The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State", eds. N.I.Gidopoulos and S.Wilson, Book series: Progress in Theoretical Chemistry and Physics, Vol.24, Kluwer2003
476X.Chen, K.Wu, J.G.Snijders, C.LinElectronic Structures and Nonlinear Optical Properties of A Series of Trinuclear Metal Clusters M1-(m-S)s-M2 (M1=Mo, W; M2=Cu, Ag, Au)
Full article in pdf format
Inorg. Chem. 42, 532-5402003
475 M.SwartAddRemove: A New Link Model for Use in QM/MM studies
Full article in pdf format
Int. J. Quant. Chem. 91, 177-1832003
474A.H.de Vries, L.Hozoi, R.BroerOn the origin of the chemical shift in X-ray-absorption near-edge spectroscopy at the Mn K edge in manganese oxide compounds
Full article in pdf format
Int. J. Quant. Chem. 91, 57-612003
473M.van Faassen, P.L.de Boeij, R.van Leeuwen, J.A.Berger, J.G.SnijdersApplication of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers
Full article in pdf format
J. Chem. Phys. 118, 1044-10532003
472L.Jensen, P.Th. van Duijnen, J.G.SnijdersA Discrete Solvent Reaction field Model within Density Functional Theory
Full article in pdf format
J. Chem. Phys. 118, 514-5212003
471R.-H. Xie, G.W.Bryant, L.Jensen, J.Zhao, V.H.Smith Jr.First-principles calculations of structural, electronic, vibrational and magnetic properties of C60 and C48N12: a comparative study
Full article in pdf format
J. Chem. Phys. 118, 8621-86352003
470F.C.Grozema, R.Telesca, J.G.Snijders, L.SiebelesTuning of the Excited State properties of Phenylene Oligomers:
A Time Dependent Density Functional Theory Study

Full article in pdf format
J. Chem. Phys. 118, 9441-94462003
469L.Jensen, P.Th. van Duijnen, J.G.SnijdersA discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution
Full article in pdf format
J. Chem. Phys. 119 (24) 12998-130062003
468L.Jensen, P.Th. van Duijnen, J.G.SnijdersA Discrete Solvent Reaction Field Model for calculating molecular linear response properties in solution
Full article in pdf format
J. Chem. Phys. 119, 3800-38092003
467L.Jensen, K.O.Sylvester-Hvid, P.-O.Åstrand, K.V.MikkelsenA dipole interaction model for the molecular second hyperpolarizability
Full article in pdf format
J. Phys. Chem. A 107, 2270-22762003
466M.Remko, P.Th.van Duijnen, M.SwartTheoretical study of molecular structure, tautomerism, and geometrical isomerism of N-methyl and N-phenyl substituted cyclic imidazolines, oxazolines and thiazolines
Full article in pdf format
J. Struct. Chem. 14, 271-2782003
465Michael Filatov and Dieter CremerAnalytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections
Full article in pdf format
Journal of chemical physics 118, 12003
464Michael Filatov and Dieter CremerRelativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten
Full article in pdf format
Journal of chemical physics 119, 22003
463Michael Filatov and Dieter CremerRepresentation of the exact relativistic electronic Hamiltonian within the regular approximation
Full article in pdf format
Journal of chemical physics 119, 222003
462Michael Filatov and Dieter CremerCalculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO4 , OsO4 , and HsO4 (Z108)
Full article in pdf format
Journal of chemical physics 119, 32003
461 R.Broer, L.Hozoi, W.C.NieuwpoortNon-Orthogonal Approaches to the Study of Magnetic Interactions.
Full article in pdf format
Mol. Phys. 101, 233-2402003
460Michael Filatov and Dieter CremerOn the physical meaning of the ZORA Hamiltonian
Full article in pdf format
Molecular physics 101, 14, 2295-23022003
459L.Jensen, P.-O.Åstrand, K.V.MikkelsenSaturation of the third-order polarizability of carbon nanotubes characterized by a Dipole Interaction Model
Full article in pdf format
Nanoletters 3, 661-6652003
458Michael Filatov and Dieter CremerBonding in radon hexafluoride: An unusual relativistic problem?
Full article in pdf format
PCCP 5, 1103-11052003
457K. Satitkovitchai, Y. Pavlyukh, and W. HübnerAb initio embedded cluster study of optical second-harmonic generation below the gap of a NiO(001) surface
Full article in pdf format
Phys. Rev. B 67, 165413 (2003)2003
456L.Hozoi, C.Presura, C.de Graaf, R.BroerElectronic structure alpha'-NaV2O5: Wave-function-based embedded-cluster calculations
Full article in pdf format
Phys. Rev. B. 67, 035117, 1-72003
455T.la Cour Jansen, K.Duppen, J.G.SnijdersClose collisions in the 2D Raman response of liquid Carbon disulfide
Full article in pdf format
Phys. Rev. B. 67, 134206-1-62003
454M.Swart, J.G.SnijdersAccuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections
Full article in pdf format
Theor. Chem. Acc. 110 (2003) p. 34-412003
453C.Lin, K.Wu, J.G.Snijders, R.Sa, X.ChenTDDFT and ab initio Study on the Quadratic Hyperpolarizabilities of trans-Tetra-ammineruthenium(II) Complexes
Full article in pdf format
Acta Chimica Sinica 60, 664-6682002
452L.Jensen, P.Th. van Duijnen, J.G.Snijders, D.P.ChongTime-Dependent Density Functional study of the second hyperpolarizability of BB-, NN- and BN-substituted C60
Full article in pdf format
Chem. Phys. Lett. 359, 524-5292002
451Michael Filatov and Dieter CremerA new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component
Full article in pdf format
Chemical Physics Letters, Volume 351, Pages 259-2662002
450Michael FilatovOn representation of the Hamiltonian matrix elements in relativistic regular approximation
Full article in pdf format
Chemical Physics Letters, Volume 356, Pages 222 - 2312002
449 X.Chen, K.Wu, J.G.Snijders,C.LinNonlinear Optical Properties of Tri-nuclear Transition Metal Clusters
Full article in pdf format
Chinese Chem. Lett. 13, 893-8962002
448C.Fonseca Guerra, F.M.Bickelhaupt, J.G.Snijders, E.J.BaerendsTackling DNA with Density Functional Theory: Development and Application of Parallel and Order-N DFT Methods
Comput. Chem.: Rev. Curr. Trends, vol 7, J. Leszczynski ed.,World Scientific (Singapore), p 17-61.2002
447M.SwartDensity Functional Theory Applied to Copper Proteins
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.J.G.Snijders, prof.dr.H.J.C.Berendsen, prof.dr.G.Canters2002
446T.la Cour JansenTheoretical Simulation of Nonlinear Spectroscopy in the Liquid Phase
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.J.G.Snijders, prof.dr.K.Duppen2002
445Dieter Cremer, Michael Filatov, Victor Polo, Elfi Kraka and Sason ShaikImplicit and explicit coverage of multi-reference effects by density functional theory
Full article in pdf format
Int. J. Mol. Sci.2002
444F.Grozema, P.Th..van Duijnen, Y. A. Berlinc, M.A. Ratner,L.D.A.SiebbelesIntramolecular Charge Transport Along Isolated Chains of Conjugated Polymers:
Effect of Torsional Disorder and Polymerization Defects

Full article in pdf format
J. Phys. Chem. B, 7791-77952002
443T.la Cour Jansen, M.Swart, L.Jensen, P.Th.van Duijnen, J.G.Snijders, K.DuppenCollision effects in the nonlinear Raman response of liquid carbon disulfide
Full article in pdf format
J. Chem. Phys. 116, 3277-32852002
442C.M.J.Wijers, P.L.de BoeijNonlocality and Inhomogeneous Optics: the role of Quantum Induction
Full article in pdf format
J. Chem. Phys. 116, 328-3412002
441L.Jensen, P.-O.Åstrand, A.Osted, J.Kongsted, K.V.MikkelsenPolarizability of molecular clusters as calculated by a dipole interaction model
Full article in pdf format
J. Chem. Phys. 116, 4001-40102002
440T.la Cour Jansen, A.Pugzlys, G.G.Cringus, J.G.Snijders, K.DuppenMany-body effects in the stimulated Raman response of binary mixtures: Theory and Experiment
Full article in pdf format
J. Chem. Phys. 116, 9383-93912002
439F.C.Grozema, L.P.Candeias, M.Swart, P.Th.van Duijnen, J.Wildeman, G.Hadziioanou, L.D.A.Siebbeles, J M.WarmanTheoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution
Full article in pdf format
J. Chem. Phys. 117, 11366-113782002
438N.H.Boeijenga, A.Pugzlys, T.la Cour Jansen, J.G.Snijders, K.DuppenCollision induced effects in the nonlinear Raman response of liquid xenon
Full article in pdf format
J. Chem. Phys. 117, 1181-11872002
437L.Jensen, M.Swart, P.Th. van Duijnen, J.G.SnijdersMedium perturbations on the molecular polarizability calculated within a localized dipole interaction model
Full article in pdf format
J. Chem. Phys. 117, 3316-33202002
436P.Th..van Duijnen, A.H.de Vries, M.Swart, F.GrozemaPolarizabilities in the Condensed Phase and the Local Fields Problem.
A Direct Reaction Field formulation.

Full article in pdf format
J. Chem. Phys. 117, 8442-84532002
435K.Wu, X.Chen, J.G.Snijders, R.Sa, C.Lin, B.ZhuangTheoretical Studies of Nonlinear Optical Crystals in Metal Cluster Compounds
Full article in pdf format
J. Cryst. Growth 237, 663-6672002
434R. Hania, R.Telesca, L.N.Lucas, A.Pugzlys, J.van Esch, B.L.Feringa, J.G.Snijders, K.DuppenOptical properties of a (BTE)-based photochromic switch studied by means of non linear optical spectroscopy and time-dependent density functional theory
Full article in pdf format
J. Phys. Chem. A 106, 8498-85072002
433K.Wu, J.G.Snijders, C.LinRe-Investigation of Hydrogen Bond Effects On Polarizability and Hyperpolarizability Of Urea Molecular Cluster
Full article in pdf format
J. Phys. Chem. B, 106, 8954-89582002
432A.H.de Vries, L.Hozoi, P.S.Bagus, R.Broer Importance of Interatomic Hole Screening in Core-Level Spectroscopy of Transition Metal Oxides: Mn 3s-Hole States in MnO.
Full article in pdf format
Phys. Rev. B 66, 35108 1-82002
431M.van Faassen, P.L.de Boeij, R.van Leeuwen, J.A.Berger, J.G.SnijdersUltra nonlocality in Time-Dependent Current-Density Functional Theory:Applications to conjugated polymers
Full article in pdf format
Phys. Rev. Lett. 88, 186401-1-42002
430L.Hozoi, A.H. de Vries, A.B.van Oosten, R.Broer, J.Cabrero, C.de GraafTheoretical Characterization of the Ground and Optically Excited States of a-NaV2O5
Full article in pdf format
Phys. Rev. Lett. 89, 76407-764102002
429G.Groenhof, M.F.Lensink, H.J.C.Berendsen, J.G.Snijders, A.E.MarkSignal transduction in the Photoactive Yellow Protein. I:
Photon Absorption and the Isomerization of the Chromophore

Full article in pdf format
Proteins: Structure, Function, and Genetics, 48, 202-2112002
428F.Kootstra, P.L.de Boeij, R.van Leeuwen, J.G.SnijdersTime Dependent (Current) Density Functional Theory of Solids
Full article in pdf format
Reviews in Modern Quantum Chemistry: A celebration of the contributions of Robert Parr, Editor: K.D. Sen , World Scientific, Singapore, 1155-11852002
427N.Maitra, K.Burke, H.Appel, E.K.U.Gross, R.van LeeuwenTen Topical Questions in Time Dependent Density Functional Theory
Full article in pdf format
Reviews in Modern Quantum Chemistry: A celebration of the contributions of Robert Parr, Editor: K.D. Sen , World Scientific, Singapore. 1186-12252002
426R.ZijlstraCharge Separation in the Excited States of Symmetrical Alkenes
Full article in pdf format
Dissertation Rijksuniversiteit Groningen,
promotor prof.dr.B.Feringa, supervisor dr.P.Th.van Duijnen
2001
425F. KootstraTime-Dependent Density Functional Theory for Periodic Systems
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.J.G.Snijders, referent dr.P.L. de Boeij2001
424M.J.L.de Lange, S.Lambrechts, J.J.van Leuken, M.Drabbels, J.Bulthuis, J.G.Snijders, S.StolteOrientation of parity-selected NO and its steric asymmetry in rotational energy transfer collisions
Full article in pdf format
In "Atomic and Molecular Beams, The State of the Art 2000", p 528-542. Ed. R. Campargue, Springer Verlag, Heidelberg2001
423P.L.de Boeij, C.M.J.WijersRole of Wave Functions in Electromagnetism: RAS from GaAs (110)
Full article in pdf format
In "Quantum Optics of Small Structures", p 159-166, Ed. D.Lenstra, T.D.Visser, K.A.H. van Leeuwen, KNAW, Amsterdam2001
422R.van LeeuwenKey concepts of time-dependent density-functional theory
Full article in pdf format
Int. J. Mod. Phys. B 15 , 1969--20232001
421P.L.de Boeij, F.Kootstra, J.G.SnijdersRelativistic effects in the optical response of HgSe usingtime-dependent density-functional theory
Full article in pdf format
Int. J. Quantum Chem. 85, 449-4542001
420T.la Cour Jansen, J.G.Snijders, K.DuppenInteraction induced effects in the nonlinear Raman response of liquid CS2 :A finite field nonequilibrium molecular dynamics approach
Full article in pdf format
J. Chem. Phys. 114, 10910-109212001
419F.Kootstra, P.L.de Boeij, H.Aissa, J.G.SnijdersRelativistic Effects on the Optical Response of InSb by Time-Dependent Density Functional Theory
Full article in pdf format
J. Chem. Phys. 114, 1860-18652001
418F.C.Grozema, R.Telesca, H.T.Jonkman, L. Siebeles, J.G.SnijdersExcited State Polarizabilities of Conjugated Molecules Calculated Using Time Dependent Density Functional Theory
Full article in pdf format
J. Chem. Phys. 115, 10014-100212001
417P.L.de Boeij, F.Kootstra, J.A.Berger, R.van Leeuwen, J.G.SnijdersCurrent density functional theory for optical spectra; a polarization functional
Full article in pdf format
J. Chem. Phys. 115, 1995-19992001
416M.Puranik, S.Umapathy, J.G.Snijders, J.ChandrasekharResonance Raman Studies on the Triplet Excited State of Bromanil :
Experiment and Simulation

Full article in pdf format
J. Chem. Phys. 115, 6106-61142001
415M.Swart, P.Th.van Duijnen, J.G.SnijdersA charge analysis derived from an atomic multipole expansion
Full article in pdf format
J. Comput. Chem. 22, 79-882001
414G.te Velde, F.M.Bickelhaupt, E.J.Baerends, S.J.A.van Gisbergen, C.Fonseca Guerra, J.G.Snijders, T.ZieglerChemistry with ADF
Full article in pdf format
J. Comput. Chem. 22, 931-9672001
413M.Swart, M.van de Bosch, H.J.C.Berendsen, G.W.Canters, J.G.SnijdersDensity functional theory and molecular dynamics results for copper proteins
Full article in pdf format
J. Inorg. Biochem. 86, 4452001
412J.Kongsted, A.Osted, L.Jensen, P.-O.Åstrand, K.V.MikkelsenFrequency-dependent polarizability of boron nitride nanotubes: A theoretical study
Full article in pdf format
J. Phys. Chem B 105, 10243-10248.2001
411M.Puranik, J.Chandrasekhar, J.G.Snijders, S.UmapathyTime-Resolved resonance Raman and Density Functional Studies on the ground and triplet excited state of tetrabromo-p-benzoquinone
Full article in pdf format
J. Phys. Chem. A 105, 10562-105692001
410R.W.J.Zijlstra, F.C.Grozema, M.Swart, B.L.Feringa, P.Th.van Duijnen Solvent induced charge separation in the excited states of symmetrical ethylene:
A Direct Reaction Field study

Full article in pdf format
J. Phys. Chem. A 105, 3583-35902001
409N.E. Dahlen, R.van LeeuwenDouble ionization of a two-electron system in the time-dependent extended Hartree-Fock approximation
Full article in pdf format
Phys. Rev. A 64, 023405, 1-72001
408R.Telesca, H.Bolink, S.Yunoki, G.Hadziioannou, P.Th.van Duijnen, H.T.Jonkman, J.G.Snijders, G.A.SawatzkyA Density Functional Study of the Evolution of the Electronic Structure of Oligomers of Thiophene
Towards a Model Hamiltonian

Full article in pdf format
Phys. Rev. B 63, 155112, 1-112001
407L.Hozoi, A.H.de Vries, R.BroerX-ray Spectroscopy at the Mn K-edge in LaMnO3; An Ab-initio study
Full article in pdf format
Phys. Rev. B 64, 165104, 1-42001
406P.S.Bagus, R.Broer, W.A.de Jong, W.C.Nieuwpoort, F.Parmigiani, L.SangalettiReply to Comment by Taguchi et al. on "Atomic Many-Body Effects For the p-shell Photo-electron Spectra of Transition Metals"
Full article in pdf format
Phys. Rev. Lett. 86, 36932001
405C.M.J.Wijers, P.L.de BoeijNonlocality and Discrete Cellular Methods:
Theory

Full article in pdf format
Physica B 305, 220-2322001
404M.Pernpointner, P.SchwerdtfegerExtension of the PCNQM Model for the Calculation of Electric Field Gradient Tensors in Asymmetric Molecules. The Carbon Electric Field Gradient in CH3CHFCl
Full article in pdf format
Chem. Phys. Lett. 316, 141-1452000
403J.H.van Lenthe, S.Faas, J.G.SnijdersNon-Relativistic Gradients in the Ab Initio Scalar ZORA Approach
Full article in pdf format
Chem. Phys. Lett. 328, 107-1122000
402J.G.SnijdersChemische Binding 2
Full article in pdf format
Collegedictaat Rijksuniversiteit Groningen2000
401S.FaasThe ZORA approach in ab initio Quantum Chemistry
Full article in pdf format
Dissertation Universiteit Utrecht, promotores prof.dr.F.B. van Duijneveldt, prof.dr.J.G.Snijders, copromotor dr.J.H.van Lenthe2000
400C. Fonseca GuerraStructure and Bonding of DNA
Development and Application of Parallel and Order-N DFT Methods

Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.J.G.Snijders, prof.dr.E.J.Baerends, copromotor dr.F.M.Bickelhaupt2000
399C.Fonseca Guerra, F.M.Bickelhaupt, J.G.Snijders, E.J.BaerendsHydrogen Bonding in DNA Base Pairs: Reconciliation of Theory andExperiment
Full article in pdf format
J. Am. Chem. Soc. 122, 4117-41282000
398C.A.Biesheuvel, J.Bulthuis, M.H.M.Janssen, S.Stolte, J.G.SnijdersHigh-resolution laser spectroscopy of NO2 just above the X2A1 - A2B2 conical intersection. Transitions of K_ = 1 stacks
Full article in pdf format
J. Chem. Phys. 112, 3633-36422000
397F.Kootstra, P.L.de Boeij, J.G.SnijdersEfficient Real-Space Approach to Time-Dependent Density Functional Theory for the Dielectric Response of Non-Metallic Crystals
Full article in pdf format
J. Chem. Phys. 112, 6517-65312000
396L.Garnier, B.Gauthier-Manuel, V.Koutsos, E.W.der Vegte, G.Hadziioannou, J.G.SnijdersCovalent bond force profile and cleavage in a single polymer chain
Full article in pdf format
J. Chem. Phys. 113, 2497-25032000
395T.la Cour Jansen, J.G.Snijders, K.DuppenThird and Fifth order non-linear off-resonant Raman response of liquid CS2 calculated using a finite field non-equilibrium MD method
Full article in pdf format
J. Chem. Phys. 113, 307-3112000
394S.Faas, J.H.van Lenthe, A.C.Hennum, J.G.SnijdersAn Ab Initio Two Component Relativistic Method including Spin Orbit Coupling using the Regular Approximation
Full article in pdf format
J. Chem. Phys. 113, 4052-40592000
393M.Pernpointner, W.A.de Jong, L.Visscher, R.BroerThe Parallelization of four-component Calculations. I.
Integral generation, SCF and four-index transformation in the Dirac-Fock package MOLFDIR

Full article in pdf format
J. Comput. Chem. 21, 1176-11862000
392S.Faas, J.H.van Lenthe, J.G.SnijdersRegular Approximated Scalar Relativistic Correlated Ab Initio Schemes
Full article in pdf format
Mol. Phys. 98, 1467-14722000
391M.Remko, M.Smieko, P.Th.van DuijnenSubstituent Effects on Gas-Phase Acidities of Formic Acid and Its Silicon and Sulfur Derivatives R-M(=X)XH (M = C, Si; X = O, S; R = H, F, Cl, OH, NH2, and CH3)
Full article in pdf format
Mol. Phys. 98, 709-7142000
390P.L.de Boeij, C.M.J.WijersAb Initio Calculation of the Reflectance Anisotropy of GaAs (110): The Role of Nonlocal Polarizability and Local Fields
Full article in pdf format
Phys. Lett. A 272, 264-2702000
389C.de Graaf, R.BroerThe mid-infrared spectrum of undoped cuprates: d-d transitions studied by ab initio methods
Full article in pdf format
Phys. Rev. B 62, 702-7092000
388F.Kootstra, P.L.de Boeij, J.G.SnijdersApplication of Time-Dependent Density Functional Theory to the Dielectric Function of various Non-Metallic Crystals
Full article in pdf format
Phys. Rev. B 62, 7071-70832000
387P.S.Bagus, R.Broer, W.A.de Jong, W.C.Nieuwpoort, F.Parmigiani, L.SangalettiAtomic Many-Body Effects For the p-shell Photo-electron Spectra of Transition Metals
Full article in pdf format
Phys. Rev. Lett. 84, 2259-22622000
386S.Faas, J.G.Snijders, J.H.van LentheAb initio ZORA Calculations
Full article in pdf format
Quantum Systems in Chemistry and Physics, Vol 1: Basic Problems and Model Systems, p. 251-261 Eds. A.Hernández-Laguna, J.Maruani, R.McWeeny, S.Wilson (UK, Kluwer Academic Publishers)2000
385P.Th.van Duijnen, M.Swart, F.C.GrozemaQM/MM calculations of (hyper-)polarizabilities with the Direct Reaction Field approach
Full article in pdf format
ACS Symposium Series 712, 220-2321999
384C.Fonseca Guerra, F.M.Bickelhaupt, J.G.Snijders, E.J.BaerendsThe Nature of the Hydrogen Bond in DNA Base Pairs: the Role of Charge-Transfer and Resonance-Assistance
Full article in pdf format
Chem. Eur. J. 5, 3581-35951999
383F.C.Grozema, R.W.J.Zijlstra, P.Th.van DuijnenMany-Body Interactions Calculated with the Direct Reaction Field Model
Full article in pdf format
Chem. Phys. 246, 217-2271999
382M.Remko, P.Th.van DuijnenThe gas-phase acidities of substituted dithiosilanoic acids
Full article in pdf format
Chem. Phys. Lett. 308, 242-2481999
381M.de Lange, M.Drabbels, P.T.Griffiths, J.Bulthuis, S.Stolte, J.G.SnijdersSteric asymmetry in state-resolved NO-Ar collisions
Full article in pdf format
Chem. Phys. Lett. 313, 491-4981999
380S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsImplementation of time-dependent density functional response equations
Full article in pdf format
Comp. Phys. Commun. 118, 119-1381999
379C-.O.Almbladh, U.von Barth, R.van LeeuwenVariational total energies from Phi-and Psi- derivable theories
Full article in pdf format
Int. J. Mod. Phys. B 13, 535-5411999
378T.la Cour Jansen, S.Rettrup, C.R.Sarma, J.G.Snijders, P.PalmieriOn the Evaluation of Spin-Orbit Coupling Matrix Elements in a Spin Adapted Basis
Full article in pdf format
Int. J. Quant. Chem. 73, 23-271999
377F.C.Grozema, R.W.Zijlstra, M.Swart, P.Th.van DuijnenOn the Iodine-Benzene complex. Potential energy surface and transition probabilities studied at several levels of theory
Full article in pdf format
Int. J. Quant. Chem. 75, 709-7231999
376A.Rosa, E.J.Baerends, S.J.A.van Gisbergen, E.van Lenthe, J.G.SnijdersElectronic Spectra of M(CO)6 (M = Cr, Mo, W) Revisited by Relativistic TDDFT Approach
Full article in pdf format
J. Am. Chem. Soc. 121(44), 10356-103651999
375B.Champagne, E.A.Perpète, S.J.A.van Gisbergen, E.J.Baerends, J.G.Snijders, C.Soubra-Ghaoui, K.Robins, B.KirtmanErratum on Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
Full article in pdf format
J. Chem. Phys. 110, 116641999
374S.J.A.van Gisbergen, J.G.Snijders,E.J.BaerendsErratum: "Calculating frequency-dependent hyperpolarizabilitiesusing time-dependent density functional theory"[J. Chem. Phys. 109, 10644 (1998)]
Full article in pdf format
J. Chem. Phys. 111, 66521999
373P.S.Bagus, R.Broer, C.de Graaf, W.C.NieuwpoortThe electronic structure of NiO for Ni 3s-Hole States Including Full Orbital Relaxation and Localization
Full article in pdf format
J. El. Spectr. Rel. Phen. 98-99, 303-3191999
372M.Swart, P.Th.van Duijnen, J.G.SnijdersMean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results
Full article in pdf format
J. Mol. Struct. (THEOCHEM) 458, 11-171999
371R.Broer, W.C.NieuwpoortHole localization and symmetry breaking
Full article in pdf format
J. Mol. Struct. (THEOCHEM) 458, 19-251999
370W.A.de Jong, L.Visscher, W.C.NieuwpoortOn the bonding and the electric field gradient of the uranyl ion
Full article in pdf format
J. Mol. Struct. (THEOCHEM) 458, 41-521999
369C.de Graaf, C.Sousa, R.BroerIonization and excitation energies in CuCl and NiO within different embedding schemes
Full article in pdf format
J. Mol. Struct. (THEOCHEM) 458, 53-601999
368P.Th.van Duijnen, F.C.Grozema, M.SwartSome applications of the Direct Reaction Field approach
Full article in pdf format
J. Mol. Struct. (THEOCHEM) 464, 193-2001999
367R.W.J.Zijlstra, W.F.Jager, B.de Lange, P.Th.van Duijnen, B.L.Feringa, H.Goto, A.Saito, N.Koumura, N.HaradaChemistry of Unique Chiral Olefins. 4. Theoretical Studies of the Racemization Mechanism of trans- and cis- 1,1',2,2',3,3',4,4'-Octahydro-4,4'-biphenanthrylidenes
Full article in pdf format
J. Org. Chem. 64, 1667-16741999
366S.J.A.van Gisbergen, J.A.Groeneveld, A.Rosa, J.G.Snijders, E.J.BaerendsExcitation energies for transition metal compounds from time dependent density functional theory. The assignments for MnO4-, Ni(CO)4 and Mn2(CO)10 revisited.
Full article in pdf format
J. Phys. Chem. A 103, 6835-68441999
365A.H.de Vries, P.Sherwood, S.J.Collins, A.M.Rigby, M.Rigutto, G.J.KramerZeolite Structure and Reactivity by Combined Quantum Chemical-Classical Calculations
Full article in pdf format
J. Phys. Chem. B 103, 6133-61411999
364Michael Filatov and Sason ShaikApplication of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states
Full article in pdf format
Journal of chemical physics 110, 11999
363R.van LeeuwenMapping from densities to potentials in time-dependent density-functional theory
Full article in pdf format
Phys. Rev. Lett. 82, 3863-38661999
362S.J.A.van Gisbergen, P.R.T.Schipper, O.V.Gritsenko, E.J.Baerends, J.G.Snijders, B.Champagne, B.KirtmanElectric field dependence of the exchange correlation potential in molecular chains
Full article in pdf format
Phys. Rev. Lett. 83, 694-6971999
361J.G.Snijders, I.P.Grant, J.J.HeijnenRelativistic effects in Heavy-Element Chemistry and Physics
Full article in pdf format
Proceedings European Research Conference, Acquafredda di Maratea, Italy1999
360M.Geleijns, C.de Graaf, R.Broer, W.C.NieuwpoortTheoretical Study of Local Electronic Transitions in the NiO (100) Surface
Full article in pdf format
Surface Science 421, 106-1151999
359J.G.SnijdersQuantum Statistical Response Functions
Full article in pdf format
AIO course in Theoretical Chemistry, Han sur Lesse, Belgium1998
358C.de Graaf, W.A.de Jong, R.Broer, W.C.NieuwpoortTheoretical study of the crystal field excitations in CoO
Full article in pdf format
Chem. Phys. 237, 59-651998
357M.J.L.de Lange, J.J.van Leuken, M.M.J.E.Drabbels, J.Bulthuis, J.G.Snijders, S.StolteDirect Spectroscopic determination of the degree of orientation of parity-selected NO
Full article in pdf format
Chem. Phys. Lett. 294, 332-3381998
356W.A.de JongRelativistic quantum chemistry applied
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1998
355C.de GraafLocal excitations and magnetism in late transition metal oxides
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, copromotor dr.R.Broer1998
354S.J.A.van Gisbergen Molecular Response Property Calculations using Time-dependent Density Functional Theory
Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.J.G.Snijders, prof.dr.E.J.Baerends1998
353C.A.BiesheuvelHigh-resolution laser spectroscopy of nitrogen dioxide
Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.S.Stolte, prof.dr.J.G.Snijders1998
352C-.O.Almbladh, U.von Barth, R.van LeeuwenVariational total energies from Phi- and Psi-derivable theories
Full article in pdf format
in Proceedings of the 9th International Conference on Recent Progressin Many-Body Theories, ed. D.Neilson (World Scientific)1998
351W.A.de Jong, J.Styszynski, L.Visscher, W.C.NieuwpoortRelativistic and correlation effects on molecular properties. III. The interhalogens ClF, BrF, BrCl, IF, ICl and IBr.
Full article in pdf format
J. Chem. Phys. 108, 5177-51841998
350B.Champagne, E.A.Perpète, S.J.A.van Gisbergen, E.J.Baerends, J.G.Snijders, C.Soubra-Ghaoui, K.Robins, B.KirtmanAssessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
Full article in pdf format
J. Chem. Phys. 109, 10489-104981998
349S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsCalculating frequency-dependent hyperpolarizabilities with density functional theory
Full article in pdf format
J. Chem. Phys. 109, 10644-106561998
348S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsAccurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules
Full article in pdf format
J. Chem. Phys. 109, 10657-106681998
347C.A.Biesheuvel, J.Bulthuis, M.H.M.Janssen, S.Stolte, J.G.SnijdersHigh-resolution laser spectroscopy of NO2 just above the X2A1 - A2B2 conical intersection. Transitions of K = 0 stacks
Full article in pdf format
J. Chem. Phys. 109, 9701-97121998
346D.G.Lappas, R.van LeeuwenElectron correlation effects in the double ionization of He
Full article in pdf format
J. Phys. B 31, L249-L2561998
345P.Th.van Duijnen, M.SwartMolecular and atomic polarizabilities : Thole's model Revisited
Full article in pdf format
J. Phys. Chem. A 102, 2399-24071998
344F.C.Grozema, P.Th.van DuijnenSolvent effects on the n to p* transition of acetone in various solvents
Full article in pdf format
J. Phys. Chem. A 102, 7984-79891998
343S.J.A.van Gisbergen, F.Kootstra, P.R.T.Schipper, O.V.Gritsenko, J.G.Snijders, E.J.BaerendsDensity functional theory response property calculations with accurate exchange-correlation potentials
Full article in pdf format
Phys. Rev. A 57, 2556-25711998
342R.van LeeuwenCausality and symmetry in time-dependent density functional theory
Full article in pdf format
Phys. Rev. Lett. 80, 1280-12831998
341A.C.Dros, R.W.J.Zijlstra, P.Th.van Duijnen, A.L.Spek, H.Kooijman, R.M.KelloggUnusual Conformational Aspects of some Novel Chiral Non-racemic Pyridinyl-2-Phosphonates
Full article in pdf format
Tetrahedron 54, 7787-78121998
340C.Fonseca Guerra, J.G.Snijders, G.te Velde, E.J.BaerendsTowards an order-N DFT method
Full article in pdf format
Theor. Chem. Acc. 99 6, 391-4031998
339C.A.Biesheuvel, D.H.A.ter Steege, J.Bulthuis, M.H.M.Janssen, J.G.Snijders, S.StolteHigh-resolution bolometric spectroscopy of NO2 in the region of 13352 cm-1
Full article in pdf format
Chem. Phys. Lett. 269, 515-5221997
338C.de Graaf, R.Broer, W.C.NieuwpoortComparison of the superexchange interaction in NiO and in a NiO [100] surface
Full article in pdf format
Chem. Phys. Lett. 271, 372-3761997
337C.de Graaf, R.Broer, W.C.Nieuwpoort, P.S.BagusOn the role of relaxed charge transfer excitations: Ni-3s hole states in NiO
Full article in pdf format
Chem. Phys. Lett. 272, 341-3461997
336O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsDirect approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential
Full article in pdf format
Int. J. Quant. Chem. 61, 231-2431997
335M.Barysz, A.J.Sadlej, J.G.SnijdersNonsingular Two/One-Component Relativistic Hamiltonians Accurate Through Arbitrary High Order in a2
Full article in pdf format
Int. J. Quant. Chem. 65, 225-2391997
334C.de Graaf, F.Illas, R.Broer, W.C.NieuwpoortOn the magnetic coupling in NiO
Full article in pdf format
J. Chem. Phys. 106, 3287-32911997
333V.P.Osinga, S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsDensity functional results for isitropic and anisotropic multipole polarizabilities and C6, C7 and C8 Van der Waals dispersion coefficients for molecules
Full article in pdf format
J. Chem. Phys. 106, 5091-51011997
332C.Sousa, W.A.de Jong, R.Broer, W.C.NieuwpoortTheoretical Characterization of the Low-lying Excited States of the CuCl Molecule
Full article in pdf format
J. Chem. Phys. 106, 7162-71691997
331W.A.de Jong, L.Visscher, W.C.NieuwpoortRelativistic and correlated calculations on the ground, excited, and ionizedstates of iodine
Full article in pdf format
J. Chem. Phys. 107, 90461997
330J.M.Dyke, D.Haggerston, A.E.Wright, E.van Lenthe, J.G.SnijdersA Study of the transition metal tetrafluorides (TiF4, ZrF4, HfF4) using high temperature ultraviolet photoelectron spectroscopy
Full article in pdf format
J. El. Spectr. Rel. Phen. 85, 23-331997
329P.Th.van DuijnenTheo Thole as a Ph.D. "student"
Full article in pdf format
J. El. Spectr. Rel. Phen. 86, 17-211997
328A.H.de Vries, P.Th.van Duijnen, R.W.J.Zijlstra, M.SwartThole's interacting polarizability model in computational chemistry practice
Full article in pdf format
J. El. Spectr. Rel. Phen. 86, 49-561997
327W.C.NieuwpoortTheo Thole, an unusual man
Full article in pdf format
J. El. Spectr. Rel. Phen. 86, 9-121997
326M.Y.Nguyen, G.Raspoet, L.G.Vanquickenborne, P.Th.van DuijnenHow many water molecules are involved in the neutral hydration of carbon oxide?
Full article in pdf format
J. Phys. Chem. A 101, 7379-73881997
325R.W.J.Zijlstra, P.Th.van Duijnen, B.L.Feringa, T.Steffen, K.Duppen, D.A.WiersmaExcited state dynamics of tetraphenylethene: ultrafast Stoke shift, isomerization and charge separation
Full article in pdf format
J. Phys. Chem. A 101, 9828-98361997
324C.Sousa, W.A.de Jong, R.Broer, W.C.NieuwpoortCharge Transfer and Relativistic Effects in the Low-lying Electronic States of CuCl, CuBr and CuI
Full article in pdf format
Mol. Phys. 92, 677-6861997
323R.Duchateau, T.Tuinstra, E.A.C.Brusee, A.Meetsma, P.Th.van Duijnen, J.H.TeubenAlternatives for Cyclopentadienyl Ligands in Organometallic Chemistry: Bis(N,O-Bis(tert-Butyl)Alkoxydiethylsilylamido) Yttrium compounds
Full article in pdf format
Organometallics 16, 3511-35221997
322P.H.T.Philipsen, E.van Lenthe, J.G.Snijders, E.J.BaerendsRelativistic calculations on the adsorption of CO on the (111) surfaces of NI, Pd, and Pt within the zeroth order regular approximation
Full article in pdf format
Phys. Rev. B 56, 13556-135621997
321F.Illas, I.de P.R.Moreira, C.de Graaf, O.Castell, J.CasanovasAbsence of collective effects in Heisenberg systems with localized magnetic moments
Full article in pdf format
Phys. Rev. B 56, 5069-50721997
320S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsTime-dependent Density Functional results for the Dynamic Hyperpolarizability of C60
Full article in pdf format
Phys. Rev. Lett. 78, 3097-31001997
319M.J.de Groot, G.J.Bijloo, F.A.A.van Acker, C.Fonseca Guerra, J.G.Snijders, N.P.E.VermeulenExtension of a predictive substrate model for human cytochrome P450 2D6
Full article in pdf format
Xenobiotica 27, 357-3681997
318R.W.J.Zijlstra, P.Th.van Duijnen, A.H.de VriesPolarization of the excited states of twisted ethylene in a non-symmetrical environment
Full article in pdf format
Chem. Phys. 204, 439-461996
317C.de Graaf, R.Broer, W.C.NieuwpoortElectron correlation effects on the d-d excitations in NiO
Full article in pdf format
Chem. Phys. 208, 35-431996
316J.G.Snijders, A.J.SadlejPerturbation vs. variation treatment of regular relativistic hamiltonians
Full article in pdf format
Chem. Phys. Lett. 252, 51-611996
315L.VisscherOn the construction of double group molecular symmetry functions
Full article in pdf format
Chem. Phys. Lett. 253, 20-261996
314A.B.van Oosten, R.Broer, W.C.NieuwpoortHeisenberg exchange enhancement by orbital relaxation in cuprate compounds
Full article in pdf format
Chem. Phys. Lett. 257, 207-2121996
313S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsApplication of time-dependent density functional response theory to Raman scattering
Full article in pdf format
Chem. Phys. Lett. 259, 599-6041996
312J.J.van Leuken, J.Bulthuis, S.Stolte, J.G.SnijdersSteric asymmetry in rotationally inelastic state-resolved NO-Ar collisions
Full article in pdf format
Chem. Phys. Lett. 260, 595-6031996
311E.J.Baerends, O.V.Gritsenko, R.van LeeuwenThe effective one-electron potential in the Kohn-Sham molecularorbital theory
Chemical Applications of Density Functional Theory, (eds.)B.B.Laird, T.Ziegler and R.Ross, ACS Symposium Series No.269, 201996
310E.van LentheThe ZORA Equation
Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.E.J.Baerends, prof.dr.J.G.Snijders1996
309E.J.Baerends, O.V.Gritsenko, R.van LeeuwenElectron correlation and the structure of the exchange-correlation potential and the exchange-correlation energy density in density functional theory
in New Methods in Quantum Theory (eds.) C.A.Tsipis, V.S.Popov, D.R.Herschbach and J.S.Avery, NATO ASI Series1996
308R.van Leeuwen, O.V.Gritsenko, E.J.BaerendsAnalysis and modelling of atomic and molecular Kohn-Sham potentials
in Topics in current chemistry 180, p.107-168, (ed.) R.Nalewajski,Springer-Verlag, Berlin1996
307A.H.de Vries, P.Th.van DuijnenSolvatochromism of the p*<n transition of acetone by combined quantum mechanical-classical mechanical calculations
Int. J. Quant. Chem. 57, 1067-10761996
306O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsStructure of the optimized Kohn-Sham exchange potential and its gradient approximations
Int. J. Quant. Chem. 57, 17-331996
305E.van Lenthe, R.van Leeuwen, E.J.Baerends, J.G.SnijdersRelativistic Regular two-component Hamiltonians
Int. J. Quant. Chem. 57, 281-2931996
304W.A.de Jong, W.C.NieuwpoortRelativity and the Chemistry of UF6: A Molecular Dirac-Hartree-Fock-CI Study
Int. J. Quant. Chem. 58, 203-2161996
303P.Th.van Duijnen, A.H.de VriesDirect reaction field force field: a consistent way to connect and combine quantum-chemical and classical descriptions of molecules
Full article in pdf format
Int. J. Quant. Chem. 60, 1111-11321996
302O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsOn the optimal mixing of the exchange energy and the electron-electron interaction part of the exchange-correlation energy
Int. J. Quant. Chem. S 30, 1631996
301O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsMolecular exchange-correlation Kohn-Sham potential and energy density from ab initio first- and second-order density matrices: examples for XH (X=Li,B,F)
Full article in pdf format
J. Chem. Phys. 104, 8535-85451996
300L.Visscher, K.G.DyallRelativistic and correlation effects on molecular properties.I. The dihalogens F2, Cl2, Br2, I2 and At2
Full article in pdf format
J. Chem. Phys. 104, 9040-90461996
299L.Visscher, J.Styszynski, W.C.NieuwpoortRelativistic and correlation effects on molecular properties.II. The hydrogen halides HF, HCl, HBr, HI and HAt
Full article in pdf format
J. Chem. Phys. 105, 1987-19941996
298E.van Lenthe, E.J.Baerends, J.G.SnijdersConstruction of the Foldy-Wouthuysen transformation and solution of the Dirac equation using large components only
Full article in pdf format
J. Chem. Phys. 105, 2373-23771996
297S.J.A.van Gisbergen, V.Osinga, O.Gritsenko, R.van Leeuwen, J.G.Snijders, E.J.BaerendsImproved density functional theory results for frequency dependent polarizabilities, by the use of an exchange correlation potential with correct asymptotic behaviour
Full article in pdf format
J. Chem. Phys. 105, 3142-31511996
296E.van Lenthe, J.G.Snijders, E.J.BaerendsThe zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules
Full article in pdf format
J. Chem. Phys. 105, 6505-65161996
295L.L.Visscher, T.J.Lee, K.G.DyallFormulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples
Full article in pdf format
J. Chem. Phys. 105, 8769-87761996
294G.J.Linker, R.Broer, W.C.NieuwpoortHartree-Fock study on the lower excited states of a Cu+ impurity in NaF using large embedded clusters
Full article in pdf format
J. El. Spectr. Rel. Phen. 77, 143-1481996
293A.Rosa, A.W.Ehlers, E.J.Baerends, J.G.Snijders, G.te VeldeBasis Set Effects in Density Functional Calculations on the Metal-Ligand and Metal-Metal Bonds of Cr(CO)5-CO and (CO)5Mn-Mn (CO)5
Full article in pdf format
J. Phys. Chem. 100, 5690-56961996
292P.L.de Boeij, C.M.J.Wijers, E.ZoethoutAnisotropic Optical Reflection by Stepped Surfaces
J. Vac. Sci. Technol. B 14, 3080-30881996
291R.Duchateau, C.T.van Wee, A.Meetsma, P.Th.van Duijnen, J.H.TeubenAncillary ligand effects in Organoyttrium chemistry: Synthesis,Characterization and electronic strcture of Bis(benzamidinato)yttrium compounds.
Full article in pdf format
Organometallics 15, 2279-22901996
290R.van LeeuwenThe Sham-Schlüter equation in time-dependent density functional theory
Full article in pdf format
Phys. Rev. Lett. 76, 3610-36131996
289J.G.SnijdersInleiding Verstrooiingstheorie
Full article in pdf format
AIO Cursus Quantumtheoretische Chemie, Han sur Lesse, België1995
288E.van Lenthe, E.J.Baerends, J.G.SnijdersSolving the Dirac equation , using the large component only, in a Dirac type Slater orbital basis
Full article in pdf format
Chem. Phys. Lett. 236, 235-2411995
287S.Faas, J.G.Snijders, J.H.van Lenthe, E.van Lenthe, E.J.BaerendsThe ZORA formalism applied to the Dirac-Fock equation
Full article in pdf format
Chem. Phys. Lett. 246, 632-6401995
286A.de VriesModelling condensed phase systems. From quantum chemistry to molecular models
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, supervisor dr.P.Th.van Duijnen1995
285A.B.van Oosten, R.Broer, W.C.NieuwpoortHeisenberg exchange in La2CuO4
Int. J. Quant. Chem. S29, 241-2431995
284P.Th.van Duijnen, A.H.de VriesUtopia dielectrica
Full article in pdf format
Int. J. Quant. Chem. S29, 523-5311995
283F.Dijkstra, W.A.de Jong, W.C.NieuwpoortElectron Correlation Effects on the f6-Manifold of the Eu3+ Impurity in Ba2GdNbO6
Int. J. Quant. Chem. S29, 609-6131995
282M.Nooijen, J.G.SnijdersSecond order MBPT approximations to the Coupled Cluster Green's Function
Full article in pdf format
J. Chem. Phys. 102, 1681-16881995
281A.J.Sadlej, J.G.Snijders, E.van Lenthe, E.J.BaerendsFour component regular relativistic Hamiltonians and the perturbational treatment of Dirac's equation
Full article in pdf format
J. Chem. Phys. 102, 1758-17661995
280G.J.Kroes, J.G.Snijders, R.C.MowreyPerformance of a fully closed-coupled wave packet method for the H2+LiF(001) model problem
Full article in pdf format
J. Chem. Phys. 102, 5512-55241995
279G.J.Kroes, J.G.Snijders, R.C.MowreyPerformance of close-coupled wave packet methods for molecule-corrugated surface scattering
Full article in pdf format
J. Chem. Phys. 103, 5121-51361995
278S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsA Density Functional Theory study of frequency-dependent polarizabilities and van der Waals dispersion coefficients for polyatomic molecules
Full article in pdf format
J. Chem. Phys. 103, 9347-93541995
277A.H.de Vries, P.Th.van Duijnen, A.H.Juffer, J.A.C.Rullmann, J.P.Dijkman, H.Merenga, B.T.TholeImplementation of reaction field methods in quantum chemistry computer codes
J. Comput. Chem. 16, 37-551995
276J.J.van Leuken, F.H.W.van Amerom, J.Bulthuis, J.G.Snijders, S.StolteParity resolved rotationally inelastic collisions of hexapole state-selected NO (2P1/2, J=1/2 -) with Ar
J. Phys. Chem. 99, 15573-155791995
275L.Visscher, W.A.de Jong, O.Visser, P.J.C.Aerts, H.Merenga, W.C.NieuwpoortRelativistic Quantum Chemistry. The MOLFDIR Program Package
Methods and Techniques for Computational Chemistry, METECC-5, E. Clementi and G. Corongiu, eds, p. 169-218, STEF, Cagliari1995
274C.Fonseca Guerra, O.Visser, J.G.Snijders, G.te Velde, E.J.BaerendsParallelisation of the Amsterdam Density Functional Programme
Full article in pdf format
Methods and Techniques for Computational Chemistry, METECC-5, E. Clementi and G. Corongiu, eds, p. 303-395, STEF, Cagliari1995
273R.van Leeuwen, E.J.BaerendsEnergy expressions in density functional theory using line integrals
Full article in pdf format
Phys. Rev. A 51, 170-1781995
272O.V.Gritsenko, R.van Leeuwen, E.van Lenthe, E.J.BaerendsSelf-consistent approximation to the Kohn-Sham exchange potential
Full article in pdf format
Phys. Rev. A 51, 1944-19541995
271O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsMolecular Kohn-Sham exchange-correlation potential from correlated ab initio electron density
Full article in pdf format
Phys. Rev. A 52, 1870-18741995
270C.M.J.Wijers, P.L.de BoeijSSHG of Uniaxial Molecules: Phenomena near Brewster's Angle
Physica status solidi 152, 237-2481995
269C.M.J.Wijers, P.L.de Boeij, C.W.van Hasselt, Th.Rasing,The effect of linear polarisability and local fields on surface SHG
Solid State Commun. 93, 17-20 1995
268C.M.J.Wijers, R.Lantinga, P.L.de BoeijInfluence on SSHG of the orientation of uniaxial molecules on surfaces
Surf. Sci. 331-333, 1329-13341995
267R.van Leeuwen, O.V.Gritsenko, E.J.BaerendsStep structure in the atomic Kohn-Sham potential
Full article in pdf format
Z. Phys. D 33, 2291995
266L.Visscher, H.de Raedt, W.C.NieuwpoortA new configuration selection method for configuration interaction calculations
Chem. Phys. Lett. 227, 327-3361994
265A.J.Sadlej, J.G.SnijdersSpin separation in the regular Hamiltonian approach to solutions if the Dirac equation
Chem. Phys. Lett. 229, 435-4381994
264L.Visscher, O.Visser, P.J.C.Aerts, H.Merenga, W.C.NieuwpoortRelativistic quantum chemistry: the MOLFDIR program package
Comp. Phys. Commun. 81, 120-1441994
263R.van LeeuwenKohn-Sham potentials in density functional theory
Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends1994
262E.van Lenthe, R.van Leeuwen, E.J.Baerends, J.G.SnijdersRelativistic Regular two-component Hamiltonians
Full article in pdf format
in "New Challenges in Computational Quantum Chemistry", eds. R.Broer, P. Aerts, P.S.Bagus (Groningen) 93-1111994
261W.C.NieuwpoortChallenges...
in: "New Challenges in Computational Quantum Chemistry", R. Broer, P. J. C. Aerts and P.S. Bagus (editors) Dept. of Chemical Physics and Materials Science Centre, Univerity of Groningen, The Netherlands1994
260L.VisscherRelativity and Electron Correlation in Chemistry
in: "New Challenges in Computational Quantum Chemistry", R. Broer, P. J. C. Aerts and P.S. Bagus (editors) Dept. of Chemical Physics and Materials Science Centre, Univerity of Groningen, The Netherlands 134-1441994
259W.A.de Jong, L.Visscher, O.Visser, P.J.C.Aerts, W.C.NieuwpoortMOLFDIR: A Program Package for Molecular Dirac-Fock-CI Calculations
in: "New Challenges in Computational Quantum Chemistry", R. Broer, P.J.C. Aerts and P.S. Bagus (editors) Dept. of Chemical Physics and Materials Science Centre, Univerity of Groningen, The Netherlands1994
258W.C.Nieuwpoort, P.J.C.Aerts, L.VisscherMolecular electronic structure calculations based on the Dirac-Coulomb-(Breit) Hamiltonian
in: Relativistic and Correlation effects in Molecules and Solids, G. Malli ed, NATO ASI Series B, Physics Vol. 318, Plenum Press (New York), p.59-701994
257R.van Leeuwen, E.J.BaerendsAn analysis of nonlocal density functionals in chemical bonding
Int. J. Quant. Chem. 52, 7111994
256R.van Leeuwen, E.van Lenthe, E.J.Baerends, J.G.SnijdersExact solutions of regular approximate relativistic wave equations for hydrogen-like atoms
Full article in pdf format
J. Chem. Phys. 101, 1272-12811994
255O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsAnalysis of electron interaction and atomic shell structure in terms of local potentials
Full article in pdf format
J. Chem. Phys. 101, 8955-89631994
254E.van Lenthe, E.J.Baerends, J.G.SnijdersRelativistic total energy using regular approximations
Full article in pdf format
J. Chem. Phys. 101, 9783-97921994
253R.Broer, W.C.Nieuwpoort, J.H.van der WaalsThe lower excited states of a Cu+ impurity in NaF: localized or not?
J. El. Spectr. Rel. Phen. 69, 73-791994
252J.G.SnijdersLicht op Materie I
Full article in pdf format
Natuur en Techniek 62-6, 416-4251994
251J.G.SnijdersLicht op Materie II
Full article in pdf format
Natuur en Techniek 62-6, 466-4751994
250P.Th.van DuijnenEmbedding in quantum chemistry: the direct recationfield approach
New challenges in computional quantum chemistry, R. Broer, P. J. C. Aerts and P. S. Bagus(Ed.) Dept. of Chemical Physics andMaterials Science, Groningen1994
249R.van Leeuwen, E.J.BaerendsAn exchange-correlation potential with correct asymptotic behavior
Full article in pdf format
Phys. Rev. A 49, 2421-24311994
248R.Broer, P.J.C.Aerts, P.S.Bagus (editors)New Challenges in Computational Quantum Chemistry
Rijksuniversiteit Groningen, Groningen1994
247L.Visscher, W.C.NieuwpoortRelativistic and electron correlation effects on the d-d spectrum of transition metal fluorides
Theor. Chim. Acta 88, 447-4721994
246L.VisscherRelativity and electron correlation in chemistry
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1993
245J.G.SnijdersLicht op de Materie
Full article in pdf format
Inaugural address, Vrije Universiteit1993
244R.BroerOn the use of corresponding orbitals for the orthogonalization of subspaces
Int. J. Quant. Chem. 45, 587-5901993
243M.Nooijen, J.G.SnijdersDiagrammatic analysis and application of the Coupled Cluster Response approach to ground state expectation values
Int. J. Quant. Chem. 47, 3-471993
242M.Nooijen, J.G.SnijdersCoupled Cluster Green's function method. Working equations and applications
Int. J. Quant. Chem. 48, 15-481993
241A.H.de Vries, P.Th.van Duijnen, A.H.JufferSuccess and pitfalls of the dielectric continuum model in quantum chemical calculations
Int. J. Quant. Chem. S27, 451-4661993
240C.A.Taatjes, J.W.G.Mastenbroek, G.van den Hoek, J.G.Snijders, S.StoltePolarization-resolved (2+1) REMPI spectroscopy of CF3I (6s) Rydberg States
Full article in pdf format
J. Chem. Phys. 98, 4355-43711993
239E.van Lenthe, E.J.Baerends, J.G.SnijdersRelativistic Regular two-component Hamiltonians
Full article in pdf format
J. Chem. Phys. 99, 4597-46101993
238L.Visscher, T.Saue, W.C.Nieuwpoort, K.Faegri, O.GropenThe electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states
Full article in pdf format
J. Chem. Phys. 99, 6704-67151993
237H.Wormeester, D.J.Wentink, P.L.de Boeij, C.M.J.Wijers, A.van SilfhoutSurface states of the clean and oxidized Ge(001) surface studied withnormal-incidence ellipsometry
Full article in pdf format
Phys. Rev. B 47, 12663-126711993
236H.Wormeester, D.J.Wentink, P.L.de Boeij, A.van SilfhoutOptical anisotropy of Ge(001)
Thin Solid Films 233, 14-181993
235C.M.J.Wijers, G.P.M.Poppe, P.L.de Boeij, H.G.Bekker, D. J.WentinkFull microscopic treatment of the optical response of the Si(100) 2'1 surface
Thin Solid Films 233, 28-311993
234A.H.de Vries, P.Th.van DuijnenTheoretical calculation of tautomer equilibria of 4-substituted imidazoles in the gas phase and in solution
Biophys. Chem. 43, 139-1471992
233O.VisserRelativity in quantum chemistry
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1992
232E.M.van WezenbeekRelativistic effects in atoms and in uranium compounds
Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends, copromotor prof.dr.J.G.Snijders1992
231M.NooijenThe Coupled Cluster Green's function
Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.J.G.Snijders, prof.dr.E.J.Baerends1992
230W.C.Nieuwpoort, R.BroerCluster Approaches to Solid State Problems: Necessary Complements to Band Structure Considerations
in: "Cluster Models for Surface and Bulk Phenomena", G. Pacchioni et al., eds., Plenum Press, New York, pp. 505-5141992
229R.Broer, A.B.van Oosten, W.C.NieuwpoortNonorthogonal CI Description of Localized Excitations in Ionic Transition Metal Compounds
in: "Quantum Mechanical Cluster Calculations in Solid State Studies", R.W. Grimes, C.R.A. Catlow and A.L. Schluger, eds., World Scientific, Singapore, p. 19 - 301992
228L.J.Holleboom, J.G.SnijdersGreen's function calculations using non-Hartree-Fock reference states
Int. J. Quant. Chem. 43, 259-2721992
227M.Nooijen, J.G.SnijdersCoupled Cluster approach to the single particle Green's function
Int. J. Quant. Chem. S26, 55-831992
226O.Visser, L.Visscher, P.J.C.Aerts, W.C.NieuwpoortMolecular open shell configuration interaction calculations using the Dirac-Coulomb Hamiltonian: The f6-manifold of an embedded EuO49-cluster
Full article in pdf format
J. Chem. Phys. 96, 2910-29191992
225M.Remko, S.Scheiner, P.Th.van DuijnenAb initio investigations of interactions between models of local anesthetics and polar groups of membranes
QSAR in design of bioacitve compounds, A. J. Hopfinger(Ed.), J.R.Prous Science Publishers, Barcelona, p.831992
224R.Broer, A.B.van Oosten, W.C.NieuwpoortNonorthogonal CI Description of Localized Excitations in Ionic Transition Metal Compounds
Review of Solid State Science 5, 79-901992
223D.J.Wentink, H.Wormeester, P.L.de Boeij, C.M.J. Wijers, A.van SilfhoutOptical anisotropy of Ge(001) 2'1
Surf. Sci. 274, 270-2761992
222P.Th.van Duijnen, A.H.Juffer, H.P.DijkmanQuantum chemistry in the condensed phase: an extended direct reaction field approach
THEOCHEM 92, 195-2051992
221O.Visser, L.Visscher, P.J.C.Aerts, W.C.NieuwpoortRelativistic all-electron molecular hartree-Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, PbH4
Theor. Chim. Acta 81, 405-4161992
220M.A.BuijseElectron Correlation: Fermi and Coulomb holes, dynamical and nondynamical correlation
Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends, copromotor dr.J.G.Snijders1991
219L.Visscher, P.J.C.Aerts, O.VisserGeneral contraction in four-component relativistic Hartree-Fock calculations
Eff. Relativ. At., Mol., Solid State, 197-205. Editor(s): Wilson, Stephen; Grant, I. P.; Gyorffy, B. L. Publisher: Plenum, New York, N. Y.1991
218O.Visser, P.J.C.Aerts, L.VisscherOpen-shell relativistic molecular Dirac-Hartree-Fock SCF program
Eff. Relativ. At., Mol., Solid State, 85-95. Editor(s): Wilson, Stephen; Grant, I. P.; Gyorffy, B. L. Publisher: Plenum, New York, N. Y.1991
217J.P.Dijkman, P.Th.van DuijnenPapain in aqueous solution and the role of Asp-158 in the mechanism: an ab initio SCF + DRF + BEM study
Int. J. Quant. Chem. S18, 49-591991
216L.Visscher, P.J.C.Aerts, O.Visser, W.C.NieuwpoortKinetic balance in contracted basis sets for relativistic calculations
Int. J. Quant. Chem. S25, 131-1391991
215E.M.van Wezenbeek, E.J.Baerends, J.G.SnijdersOn the relativistic expansion of UO22+ and UO2
Theor. Chim. Acta 81, 139-1551991
214L.J.HolleboomThe Molecular Electron Propagator, a Greens function approach to correlation.
Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends, copromotor dr.J.G.Snijders1990
213P.Th.van Duijnen, J.A.C.RullmannIntermolecular interactions with the direct reaction field method
Int. J. Quant. Chem. 38, 181-1891990
212L.J.Holleboom, J.G.SnijdersA comparison between the Møller-Plesset and Greens function perturbational approaches to the calculation of the correlation energy in the many-electron problem
Full article in pdf format
J. Chem. Phys. 93, 5826-58371990
211A.B.van Oosten, R.Broer, W.C.NieuwpoortCluster calculations on localized holes in La2CuO4
J. of Less-Common Metals 164-165, 1514-15201990
210E.J.Baerends, W.H.E.Schwarz, P.Schwerdtfeger, J.G.SnijdersOn the magnitude and origin of relatistivistic atomic orbital contraction and expansion
J. Phys. B, At. Mol. Opt. Phys. 23, 3225-32401990
209H.van der Werff, P.Th.van Duijnen, A.J.PenningsDeformation energetics of chain defects of polyethylene
Macromolecules 23, 2935-29401990
208J.A.C.Rullmann, P.Th.van DuijnenPotential energy models of biological macromolecules: a case for ab initio quantum chemistry
Rep. Mol. Theory 1, 1-211990
207J.P.DijkmanSome quantum chemical aspects of enzymology
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.H.Weinstein, referent dr.P.Th.van Duijnen1989
206T.Ziegler, J.G.Snijders, E.J.BaerendsRelativistic effects on compounds containing heavy elements. The influence of kinetic energy on chemical bonds
in "The challenge of d and f electrons, theory and computation", ACS Symposion Series 394, D.R.Salahub, M.C.Zerner eds, Washington, p322-338.1989
205J.P.Dijkman, R.Osman, H.WeinsteinA theoretical study of the effect of primary and secondary structure elements on the proton transfer in papaine
Int. J. Quant. Chem. 35, 241-2521989
204T.Ziegler, J.K.Nagle, J.G.Snijders, E.J.BaerendsTheoretical study of the electronic structures and absorption spectra of Pt(CN)42- and Tl2Pt(CN)4 based on density functional theory including relativistic effects
J. Am. Chem. Soc. 111, 5631-56351989
203M.N.Bellido, J.A.C.RullmannAtomic charge models for polypeptides derived from ab initio calculations
J. Comput. Chem. 10, 479-4871989
202J.A.C.Rullmann, M.N.Bellido, P.Th.van DuijnenThe active site of papaine: all-atom study of interactions with protein matrix and solvent
J. Mol. Biol. 206, 101-1181989
201W.H.E.Schwarz, E.M.van Wezenbeek, E.J.Baerends, J.G.SnijdersThe origin of relativistic effects of atomic orbitals
J. Phys. B, At. Mol. Opt. Phys. 22, 1515-15301989
200T.Ziegler, E.J.Baerends, J.G.Snijders, W.RavenekOn the calculation of bond energies in compounds of heavy elements by a quasi relativistic approach
J. Phys. Chem. 93, 3050-30561989
199S.J.Picken, W.F.van Gunsteren, P.Th.van Duijnen, W.H.de JeuA molecular dynamics study of the nematic phase of 4-n-pentyl-4'-cyanobiphenyl
Liq. Cryst. 6, 357-3711989
198A.B.van Oosten, N.T.Son, L.S.Vlasenko, C.A.J.AmmerlaanThe electronic structure of Platinum, Palladium and Nickel in Silicon
Mat. Sci. Forum 38-41, 355-3591989
197M.A.Buijse, E.J.Baerends, J.G.SnijdersAnalysis of correlation in terms of exact local potentials. Application to two electron systems
Full article in pdf format
Phys. Rev. A 40, 4190-42021989
196J.W.Richardson, G.J.M.JanssenTheoretical analysis of orbital - and correlation effects on the electronic absorption spectrum of the MnS4 center zinc-blende crystals
Full article in pdf format
Phys. Rev. B 39, 4958-49771989
195A.Kotani, H.Ogasawara, K.Okada, B.T.Thole, G.A.SawatzkyTheory of multiplet structure in 4d core photoabsorption spectra of CeO2
Full article in pdf format
Phys. Rev. B 40, 65-731989
194C.A.J.Ammerlaan, A.B.van OostenElectronic structure of Platinum in Silicon
Phys. Scr. T25, 342-3471989
193J.P.DijkmanSome quantum chemical aspects of enzymology
Report, Order No. PB90-191453, 104 pp. Avail.: NTIS From: Gov. Rep. Announce. Index (U. S.) 1990, 90(11), Abstr. No. 027, 3091989
192P.M.Boerrigter, E.J.Baerends, J.G.SnijdersA relativistic LCAO Hartree-Fock-Slater investigation of the electronic structure of the actinocenes M(COT)2, M = Th, Pa, U and Pu
Chem. Phys. 122, 357-3741988
191B.T.Pickup, J.G.SnijdersOn the exactness of Extended Koopmans' eigenvalues
Chem. Phys. Lett. 153, 69-751988
190G.AissingInterstitial transition metals in silicon
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, copromotor dr.R.Broer1988
189J.A.C.RullmannModelling molecular interactions in proteins and water; betweenquantum chemistry and classical electrostatics
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.H.J.C.Berendsen, referent dr.P.Th.van Duijnen1988
188L.J.Holleboom, J.G.Snijders, E.J.BaerendsNatural Energy Orbitals and the one particle Green's function
Int. J. Quant. Chem. 34, 289-3001988
187R.Broer, G.Aissing, W.C.NieuwpoortTitanium in large silicon clusters
Int. J. Quant. Chem. S22, 297-3081988
186G.J.M.Janssen, W.C.NieuwpoortOn the ab-initio calculation of d-d spectra in transition metal compounds: the importance of relaxed charge transfer states
Int. J. Quant. Chem. S22, 679-6961988
185J.B.Goedkoop, J.C.Fuggle, B.T.Thole, G.van der Laan, G.A.SawatzkyMagnetic X-ray dichroism of rare-earth materials
J. Appl. Phys. 64, 5595-55971988
184L.J.Holleboom, J.G.Snijders, E.J.Baerends, M.A.BuijseCorrelation potential for molecular systems from the single particle Green's function
Full article in pdf format
J. Chem. Phys. 89, 3638-36531988
183A.J.van der Est, E.E.Burnell, J.B.S.Barnhoorn, C.A.de Lange, J.G.SnijdersAcetylene in nematic liquid crystals. A vibrational analysis of the observed dipole couplings
Full article in pdf format
J. Chem. Phys. 89, 4657-46651988
182G.van der Laan, B.T.TholeAngular dependent photoelectric yield. Measurement of the La 3d Auger and autoionisation life time widths
J. El. Spectr. Rel. Phen. 46, 123-1291988
181P.M.Boerrigter, J.G.Snijders, J.M.DykeA Reassignment of the Gas-Phase Photoelectron Spectra of the Actinide Tetrahalides UF4, UCl4, ThF4 and ThCl4 by Relativistic Hartree-Fock-Slater Calculations
J. El. Spectr. Rel. Phen. 46, 43-531988
180F.U.Hillebrecht, V.Sechovsky, B.T.TholeDilute Uranium alloys: test cases for 5f electronic structure
J. Magn. Magn. Mater. 76-77, 353-3551988
179J.A.C.Rullmann, P.Th.van DuijnenA polarizable water model for calculation of hydration energies
Mol. Phys. 63, 451-4751988
178J.B.Goedkoop, J.C.Fuggle, B.T.Thole, G.van der Laan, G.A.SawatzkyCircularly polarisation line filters in the soft X-ray range
Nucl. Instr. and Meth. A 273, 429-4351988
177B.T.Thole, G.van der LaanLinear relation between X-ray absorption branching ratio and valence bond spin-orbit expectation value
Full article in pdf format
Phys. Rev. A 38, 1943-19471988
176J.B.Goedkoop, B.T.Thole, G.van der Laan, G.A.Sawatzky, F.M.F.de Groot, J.C.FuggleCalculations of magnetic X-ray dichroism in the 3d absorption spectra of rare-earth compounds
Full article in pdf format
Phys. Rev. B 37, 2086-20931988
175G.van der Laan, B.T.Thole, G.A.Sawatzky, M.VerdaguerMultiplet structure in the L2,3 X-ray absorption spectra: a fingerprint for high- and low spin Ni2+ compounds
Full article in pdf format
Phys. Rev. B 37, 6587-65891988
174B.T.Thole, G.van der LaanBranching ratio in X ray absorption spectroscopy
Full article in pdf format
Phys. Rev. B 38, 3158-31711988
173G.J.M.Janssen, W.C.NieuwpoortBand gap in NiO: a cluster study
Full article in pdf format
Phys. Rev. B 38, 3449-34581988
172G.van der Laan, B.T.TholeLocal probe for spin-orbit interaction
Full article in pdf format
Phys. Rev. Lett. 60, 1977-19801988
171R.Broer, W.C.NieuwpoortBroken orbital symmetry and the description of valence hole states in the tetrahedral [CrO4]2- anion
Full article in pdf format
Theor. Chim. Acta 73, 405-4181988
170E.E.Burnell, A.J.van der Est, G.N.Patey, C.A.de Lange, J.G.SnijdersNMR of Solutes in Liquid Crystalline Solvents: Mechanisms of Orientational Order
Bull. Magn. Res. 9, 4-191987
169P.M.Boerrigter, M.A.Buijse, J.G.SnijdersSpin-Orbit Interaction in the excited states of the dihalogen ions F2+, Cl2+ and Br2+
Chem. Phys. 111, 47-531987
168O.Visser, P.J.C.Aerts, D.Hegarty, W.C.NieuwpoortThe use of gaussian nuclear charge distributions for the calculation of relativistic electronic wavefunctions using basis set expansions
Chem. Phys. Lett. 134, 34-381987
167P.M.Boerrigter Spectroscopy and bonding of heavy element compounds.
Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends, copromotor dr.J.G.Snijders1987
166J.G.Snijders, W.RavenekThe Macintosh in Chemistry
Inside VAMP (orgaan van de Vereniging van Apple Macintosh Programmeurs) 1, 291987
165J.A.C.Rullmann, P.Th.van DuijnenAnalysis of discrete and continuum dielectric models; application to the calculation of protonation energies in solution
Mol. Phys. 61, 293-3111987
164D.Hegarty, P.J.C.AertsVariational solutions of the Dirac equation for atoms and molecules
Phys. Scr. 36, 432-4351987
163J.G.Snijders, W.RavenekThe Macintosh in Chemistry
Wheels for the Mind (American Apple University Consortium) 3-4, 421987
162J.G.Snijders, W.RavenekThe Macintosh in Chemistry
Wheels for the Mind Europe (European Apple University Consortium) 1, 261987
161R.Broer, W.J.A.MaaskantAb initio study of the singlet-triplet splitting in simple models for dichloro and difluoro - bridged Cu(II) dimers
Chem. Phys. 102, 103-1111986
160P.J.C.Aerts, W.C.NieuwpoortOn the optimization of Gaussian basis sets for Hartree-Fock-Dirac calculations
Chem. Phys. Lett. 125, 831986
159P.J.C.AertsTowards relativistic quantum chemistry
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1986
158G.J.M.Janssen Localized 3d-like states in transition metal compounds
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1986
157M.Remko, P.Th.van Duijnen, I.Sekerka, J.Cizmárik,Ab initio and PCILO investigations of local anaesthetic-model membrane interactions
Drugs Exptl. Clin. Res. 21, 7131986
156P.Th.van DuijnenQuantum chemistry and enzymes: a next step
Enzyme 36, 93-1001986
155R.Broer, G.Aissing, W.C.Nieuwpoort, L.F.FeinerHartree-Fock cluster study of interstitial transition metals in silicon
Int. J. Quant. Chem. 29, 1059-10661986
154P.J.C.Aerts, W.C.NieuwpoortOn the use of Gaussian basis sets to solve the Hartree-Fock-Dirac equation. II. Application to many-electron atomic and molecular systems
Int. J. Quant. Chem. S19, 267-2771986
153G.Aissing, R.Broer, W.C.Nieuwpoort, L.F.FeinerInterstitial 3d transition metal impurities in silicon: An ab initio cluster study
Mat. Sci. Forum 10-12, 711-7161986
152D.HegartyOn the Dirac equation in the algebraic approximation
Theor. Chim. Acta 70, 351-3561986
151P.Th.van DuijnenComputed structure/function realtionships of proteins and their possible model dependence
Theoretical chemistry of biological systems., G. Naray-Szabo (Ed.) Elsevier, Amsterdam, p.1011986
150P.Th.van Duijnen, J.C.de Jager, B.T.TholeDo parallel b-strands have dipole moments? An ab initio molecular-orbital-direct reaction field study
Biopolymers 24, 735-451985
149P.J.C.Aerts, W.C.NieuwpoortOn the use of Gaussian basis sets to solve the Hartree-Fock-Dirac equation.I. Application to one-electron atomic systems
Chem. Phys. Lett. 113, 165-1721985
148W.C.NieuwpoortScience, Simulation and Supercomputers
in: Supercomputers in theoretical and experimental science, J.T. Vreese and P. van Camp (Eds.), Plenum Publ. Corp. New York-London, p. 31985
147C.A.de Lange, J.G.Snijders, E.E.BurnellOn the orientation of small molecules in anisotropic solvents
J.W. Emsley (ed.), Nuclear Magnetic Resonance of Liquid Crystals, 181-205, by D. Reidel Publishing Company.1985
146A.J.van der Est, P.B.Barker, E.E.Burnell, C.A.de Lange, J.G.SnijdersNMR of methanes in liquid crystal mixtures
Mol. Phys. 56, 161-1691985
145G.J.M.Janssen, W.C.NieuwpoortHole localisation in ionized and bound excitation states of monovalent copper halides
Phil. Mag. B 51, 127-1351985
144R.Broer, I.P.Batra, P.S.BagusAb initio cluster study of the chemisorption of oxygen on an aluminum (111) surface
Phil. Mag. B 51, 243-2541985
143G.J.M.Janssen, W.C.NieuwpoortLocalized versus delocalized treatments of excitations in cuprous halides. Ab initio calculations on CuCl and CuBr clusters
Solid State Ionic 16, 29-321985
142R.J.van der Wal, P.Th.van Duijnen, A.VosNote on the oxygen lone-pair densities observed in trans-2,5 diehtyl-3-hexene-2,5 diolhemihydrate, C8H16O2.1/2H2O
Acta Cryst. B 39, 646-6471984
141M.Remko, I.Sekerka, P.Th.van DuijnenQuantum-chemical study of phenylcarbamates with local anesthetic activity
Arch. Pharm. 31, 45-531984
140J.M.Dyke, G.D.Josland, J.G.Snijders, P.M.BoerrigterIonization Energies of the Diatomic Halogens and Interhalogens Studied with Relativistic Hartree-Fock-Slater Calculations
Chem. Phys. 91, 419-4241984
139P.J.C.AertsUse of molecular symmetry in Hartree-Fock-Dirac SCF calculations
Chem. Phys. Lett. 104, 28-301984
138R.L.DeKock, E.J.Baerends, P.M.Boerrigter, J.G.SnijdersOn the nature of the first excited states of the uranyl ion
Chem. Phys. Lett. 105, 308-3161984
137P.B.Barker, A.J.van der Est, E.E.Burnell, G.N.Patey, C.A.de Lange, J.G.SnijdersNMR of Deuterium in Liquid Crystal Mixtures
Chem. Phys. Lett. 107, 426-4301984
136E.J.Baerends, J.G.Snijders, C.A.de Lange, G.JonkersApplication of the Hartree-Fock-Slater method in photoelectron spectroscopy
in "Local density approximations in Quantum Chemistry and Solid State Physics", J.P.Dahl, J.Avery Eds. (Plenum) p. 415-4851984
135P.J.C.Aerts, W.C.NieuwpoortHartree-Fock-Dirac Calculations on closed shell atoms and molecules using GTO expansions
in: Proc. Computational Methods in Chemistry, Max-Planck-Institute Physik and Astrophysik, W.P. Kramer (ed.), Garching, p. 131984
134G.J.M.Janssen, W.C.NieuwpoortHole localization in Ionized and Bound Excitation States of Ordered Solids
in: Proc. Computational Methods in Chemistry, Max-Planck-Institute Physik and Astrophysik, W.P. Kramer (ed.), Garching, p. 1121984
133D.HegartyEvaluation and processing of integrals
NATO ASI Ser., Ser. C, 133(Adv. Theor. Comput. Approaches Electron. Struct. Mol.), 39-661984
132B.T.Thole, P.Th.van DuijnenReaction field effects on proton transfer in the active site of actinidin
Biophys. Chem. 18, 53-91983
131G.Jonkers, S.M.van der Kerk, R.Mooyman, C.A.de Lange, J.G.SnijdersUV photoelectron spectroscopy of transient species: Germanium Diiodide (GeI2)
Chem. Phys. Lett. 94, 585-5881983
130G.N.Patey, E.E.Burnell, J.G.Snijders, C.A.de LangeMolecular solutes in nematic liquid crystals: oriental order and electric field gradients
Chem. Phys. Lett. 99, 271-2741983
129D.Hegarty, G.van der VeldeIntegral evaluation algorithms and their implementation
Int. J. Quant. Chem. 23, 1135-531983
128J.G.Snijders, C.A.de Lange, E.E.BurnellOn the orientation mechanism of small molecules in liquid crystalline environments
Israel J. of Chem. 23, 269-2811983
127J.G.Snijders, C.A.de Lange, E.E.BurnellVibration-rotation coupling in anisotropic environments. II. Quadrupolar couplings of methanes in liquid crystals
Full article in pdf format
J. Chem. Phys. 79, 2964-29691983
126J.G.Snijders, W.van der Meer, E.J.Baerends, C.A.de LangeHartree-Fock and Hartree-Fock-Slater electric field gradients (H2,CH4) and their symmetry mode derivatives (CH4)
Full article in pdf format
J. Chem. Phys. 79, 2970-29741983
125P.S.Bagus, I.P.Batra, R.Broer, C.W.BauschlicherTheoretical calculation of vibrations of absorbed species
J. El. Spectr. Rel. Phen. 29, 225-2321983
124B.T.Thole, P.Th.van Duijnen, J.C.de JagerAb initio calculations with the direct reaction field Hamiltonian
Struct. Dyn.: Nucleic Acids Proteins, Proc. Int. Symp., Meeting Date 1982, 95-105. Editor(s): Clementi, Enrico; Sarma, Ramaswamy H. Publisher: Adenine Press, Guilderland, N. Y.1983
123M.Remko, P.Th.van DuijnenAb initio investigations of local anesthetic-phospholipid model membrane interactions
THEOCHEM 13, 451-4571983
122M.Remko, P.Th.van DuijnenAb initio investigations on the local anesthetics procaine, lidocaine and heptacaine
THEOCHEM 14, 1-101983
121B.T.Thole, P.Th.van DuijnenA general population analysis preserving the dipole moment
Theor. Chim. Acta 63, 209-2211983
120P.Th.van Duijnen, B.T.TholeCooperative effects in a-helixes: An ab initio molecular orbital study
Biopolymers 21, 1748-17611982
119J.M.Dyke, A.Morris, A.M.A.Ridha, J.G.SnijdersGas phase high temperature photoelectron spectroscopy: The tin monoxide molecule
Chem. Phys. 67, 245-2531982
118G.Jonkers, C.A.de Lange, J.G.SnijdersEffects of relativity in the He(I) photoelectron spectrum of CI4
Chem. Phys. 69, 109-1141982
117G.Jonkers, S.M.van der Kerk, R.Mooyman, C.A.de Lange, J.G.SnijdersHe(I) photoelectron spectroscopy of tetraiodoethylene (C2I4)
Chem. Phys. 69, 115-1191982
116B.T.Thole, P.Th.van DuijnenThe direct reaction-field Hamiltonian: analysis of the dispersion term and application to the water dimer
Chem. Phys. 71, 211-2201982
115R.G.Egdell, M.Hotokka, L.Laaksonen, P.Pyykkö, J.G.SnijdersPhotoelectron spectra and their relativistic interpretation for gaseous bismuth trihalides
Chem. Phys. 72, 237-247.1982
114B.T.TholeAll but tedious. Quantum chemistry and biomolecules
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, copromotor dr.P.Th.van Duijnen1982
113J.G.Snijders, E.J.BaerendsThe influence of relativity on molecular properties: A review of the relativistic Hartree-Fock-Slater method
in: Electron Distribution and the Chemical Bond, p. 111-130 Eds. P. Coppens, M.B. Hall, Plenum Publ. Corp.1982
112J.G.Snijders, C.A.de Lange, E.E.BurnellVibration-rotation coupling in anisotropic environments: I. NMR of methanes in liquid crystals
Full article in pdf format
J. Chem. Phys. 77, 5386-53951982
111G.de Brouckère, W.C.Nieuwpoort, R.Broer, G.BerthierAb initio one-electron properties calculations.III. Pentacyclic molecules: cyclopentadiene, pyrrolidine, THF, thiophene, and dihydrothiophene
Mol. Phys. 45, 649-6611982
110E.E.Burnell, C.A.de Lange, J.G.SnijdersNuclear magnetic resonance study of H2, HD, and D2 in nematic solvents
Full article in pdf format
Phys. Rev. A 25, 2339-23561982
109P.Th.van Duijnen, B.T.TholeEnvironmental effects on proton transfer. Ab initio calculations on systems in a semiclassical, polarizable environment
Quantum Theory Chem. React., Volume 3, 85-95. Editor(s): Daudel, Raymond. Publisher: Reidel, Dordrecht, Neth.1982
108P.Th.van Duijnen, B.T.TholeElectric field of a-helices
Stud. Phys. Theor. Chem. 18 (Steric Eff. Biomol.), 347-3581982
107J.G.Snijders, P.Vernooijs, E.J.BaerendsRoothaan-Hartree-Fock-Slater Atomic Wave Functions. Single-Zeta, Double-Zeta, and Extended Slater-Type Basis Sets for 87Fr-103Lr
At. Data Nucl. Data Tables 26, 483-5091981
106P.Th.van DuijnenOn the inactivity of thiol-subtilisin. The role of the intramolecular electric field
Biophys. Chem. 13, 133-91981
105R.Broer, W.C.NieuwpoortBroken orbital-symmetry and the description of hole states in the tetrahedral [CrO4]2- anion. I. Introductory considerations and calculations on oxygen 1s hole states
Chem. Phys. 54, 291-3031981
104B.T.TholeMolecular polarizabilities calculated with a modified dipole interaction
Chem. Phys. 59, 341-3501981
103P.Th.van Duijnen, B.T.TholeThe a-helix as an ion channel. An ab initio molecular orbital study
Chem. Phys. Lett. 83, 129-331981
102P.Pyykkö, J.G.Snijders, E.J.BaerendsOn the effect of d-orbitals on relativistic bond-length contractions
Chem. Phys. Lett. 83, 432-4371981
101W.C.NieuwpoortRekenen in de Chemie
Chemisch Magazine, 3991981
100P.Th.van DuijnenAb initio calculations as a numerical experiment
Chemisch Magazine, 401-4031981
99R.J.van der WalLimitations in accurate electron density studies
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.A.Vos referent dr.P.Th.van Duijnen1981
98R.BroerLocalized orbitals and broken symmetry in molecules. Theory and applications to the chromate ion and para-benzoquinone
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, referent dr.P.Th.van Duijnen1981
97J.D.Zeinstra Structure and bonding in some organotitanium and related compounds
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.F.Jellinek1981
96T.Graafland, W.C.Nieuwpoort, J.B.F.N.EngbertsSteric effects in Intramolecular Carboxyl Catalyzed Hydrolysis of Sulfonamides. Ab initio quantum chemical studies of the penta coordinated sulfur intermediate
J. Am. Chem. Soc. 103, 4490-44941981
95T.Ziegler, J.G.Snijders, E.J.BaerendsRelativistic Effects on Bonding
Full article in pdf format
J. Chem. Phys. 74, 1271-12841981
94J.B.W.Morsink, J.A.C.Rullmann, D.A.WiersmaLaser-induced energy transfer in solids
J. Lumin. 24-25, 767-7711981
93P.Th.van DuijnenQuantum chemistry and enzymes
J. Mol. Catal. 11, 263-2731981
92R.Broer, G.de BrouckèreAb initio one-electron property calculations. II. C3H6O, C4H6O and C3H6S
Mol. Phys. 43, 1139-11501981
91W.F.van Gunsteren, H.J.C.Berendsen, J.A.C.RullmannStochastic dynamics for molecules with constraints. Brownian dynamics of n-alkanes
Mol. Phys. 44, 69-951981
90B.T.Thole, P.Th.van DuijnenQuantum mechanics of solvent effects
Proc. - Semin. Comput. Methods Quantum Chem., 5th, 326-30 Publisher: Max-Planck-Inst. Phys. Astrophys. Inst. Astrophys., Garching, Fed. Rep. Ger.1981
89P.Th.van Duijnen, B.T.TholeDerivation of a new and general population analysis preserving at least the dipole moment
Proc. - Semin. Comput. Methods Quantum Chem., 5th, 332-40 Publisher: Max-Planck-Inst. Phys. Astrophys. Inst. Astrophys., Garching, Fed. Rep. Ger.1981
88D.HegartyA table-look-up CI method
Proc. - Semin. Comput. Methods Quantum Chem., 5th, 65-98 Publisher: Max-Planck-Inst. Phys. Astrophys. Inst. Astrophys., Garching, Fed. Rep. Ger.1981
87H.Teeninga, W.C.Nieuwpoort, J.B.F.N.EngbertsAb initio MO calculations on sulfonyl and carbonyl substituted aminyl radicals
Z. Naturforsch. B 36, 279-2811981
86P.J.M.Geurts, J.W.Gosselink, A.van der Avoird, E.J.Baerends, J.G.SnijdersHartree-Fock-Slater LCAO calculations on [Fe4S4(SH)4]0,2-,3- : a model for the 4-Fe active site in high potential iron protein and ferredoxin
Chem. Phys. 46, 133-1481980
85G.Jonkers, C.A.de Lange, J.G.SnijdersEffects of relativity in the He(I) photoelectronspectroscopy of the transient species TeCl2 en TeBr2
Chem. Phys. 50, 11-20.1980
84P.Ros, J.G.Snijders, T.ZieglerRelativistic effects on deformation densities
Chem. Phys. Lett. 69, 297-3001980
83T.Ziegler, J.G.Snijders, E.J.BaerendsOn the origin of relativistic bond contraction
Chem. Phys. Lett. 75, 1-41980
82J.G.Snijders, P.PyykköIs the relativistic contraction of bondlengths an orbital-contraction effect?
Chem. Phys. Lett. 75, 5-81980
81P.Th.van Duijnen, P.J.C.AertsChemical bonding without orbitals
Chemisch Magazine, 302-3061980
80J.Th.van Montfort Photoelectron spectroscopy. General theoretical aspects and the calculation of peak positions and intensities in some simple systems
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1980
79P.Th.van Duijnen, B.T.Thole, R.Broer, W.C.NieuwpoortActive site a-helix in papain and the stability of the ion pair RS-...ImH+
Int. J. Quant. Chem. 17, 651-6711980
78T.Ziegler, J.G.Snijders, E.J.BaerendsRelativistic Effects on Bonding
Int. J. Quant. Chem. S14, 393-3941980
77H.U.van Piggelen, W.C.Nieuwpoort, G.A.van der VeldeGaussian basis sets for the rare earths
Full article in pdf format
J. Chem. Phys. 72, 3727-37301980
76G.de Brouckère, R.Broer, W.C.Nieuwpoort, G.BerthierAb initio one-electron property calculations.I. Molecules carbonyl fluoride, sulfuryl fluoride, and thionyl fluoride
Mol. Phys. 41, 729-7451980
75B.T.Thole, P.Th.van DuijnenOn the quantum mechanical treatment of solvent effects
Theor. Chim. Acta 55, 307-181980
74P.Th.van Duijnen, B.T.Thole, W.G.J.HolOn the role of the active site helix in papain, an ab initio molecular orbital study
Biophys. Chem. 9, 273-2801979
73J.G.SnijdersRelativity and pseudopotentials in the Hartree-Fock-Slater method
Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.P.Ros, copromotor dr.E.J.Baerends1979
72J.G.Snijders, E.J.Baerends, P.RosA perturbation theory approach to relativistic calculations. II. Molecules
Mol. Phys. 38, 1909-19291979
71W.J.Broer, W.D.Weringa, W.C.NieuwpoortRearrangements and fragmentations of [C2H5S]+ ions
Org. Mass. Spectrometry 14, 543-5491979
70D.M.Silver, W.C.NieuwpoortUniversal Atomic Basis Sets
Chem. Phys. Lett. 57, 421-4221978
69G.J.H.van NesSingle crystal structures and charge distribution of ethane,ethylene and acetylene
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.A.Vos, referent dr.P.Th.van Duijnen1978
68H.U.V.van PiggelenAb initio calculations on the electronic states of 4fn ions with applications to [EuO6]9-
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1978
67W.F.van Gunsteren, H.J.C.Berendsen, J.A.C.RullmannInclusion of reaction fields in molecular dynamics: application to liquid water
Faraday Discuss. Chem. Soc. 66, 58-701978
66J.D.Zeinstra, W.C.NieuwpoortCharge distribution and chemical bonding in mixed-ring sandwich compounds: ab initio calculations on some neutral and charged cyclopentadienylcycloheptatrienyl metal compounds
Inorg. Chim. Acta 30, 103-1171978
65D.M.Silver, S.Wilson, W.C.NieuwpoortUniversal Basis Sets and Transferability of Integrals
Int. J. Quant. Chem. 14, 635-6391978
64T.J.M.Smit, W.C.Nieuwpoort, C.HaasThe electronic structure of CuCl: an ab initio Hartree-Fock SCF-MO study of the CuCl43- cluster
J. Phys. Chem. Solids 39, 1095-10981978
63J.G.Snijders, E.J.BaerendsA perturbation theory approach to relativistic calculations. I. Atoms
Mol. Phys. 36, 1789-18041978
62W.G.J.Hol, P.Th.van Duijnen, H.J.C.BerendsenThe a-helix dipole and the properties of proteins
Nature 273 (5662), 443-4461978
61W.C.Nieuwpoort, D.Post, P.Th.van DuijnenCalibration constant for 57Fe Mössbauer isomer shifts derived from ab initio selfconsistent-field calculations on octahedral FeF6 and Fe(CN)6clusters
Full article in pdf format
Phys. Rev. B 17, 91-981978
60W.C.NieuwpoortCalculations on Electronic States of Transition Metal and Rare Earth Compounds
Proc. Fourth Seminar on Computational Methods in Quantum Chemistry, Örenas, p. 2511978
59H.Ronde, J.G.SnijdersThe position of the VO43- charge-tranfer transition as a function of the V-O distance
Chem. Phys. Lett. 50, 282-2831977
58H.U.van PiggelenThe quality of average of configuration wavefunctions. Intermediate coupling properties for atoms and ions
Chem. Phys. Lett. 52, 327-3321977
57A.J.NoorduinBonding in thiirene dioxides
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.M.J.Janssen, referent dr.P.Th.van Duijnen1977
56J.G.Snijders, E.J.BaerendsA non-parametrized pseudopotential scheme adapted to the Hartree-Fock-Slater model
Mol. Phys. 33, 1651-16621977
55H.U.van PiggelenThe spectrum of promethium(3+): comparison of experimental data and Hartree-Fock results
Physica B + C (Amsterdam) 90, 297-3021977
54T.J.Smit, C.Haas, W.C.NieuwpoortAb initio calculation of the charge distribution and the ligand field splitting in the tetrahedral halo complexes CuCl42- and NiCl42-
Theor. Chim. Acta 43, 277-2861977
53P.R.Boudewijn, W.C.Nieuwpoort, P.J.ZandstraElectronic transitions and magnetic circular dichroism of the naphtalene mononegative ion
Chem. Phys. Lett. 37, 123-1261976
52R.Broer, P.Th.van Duijnen, W.C.NieuwpoortAb Initio molecular orbital studies on the active site of papain
Chem. Phys. Lett. 42, 525-5291976
51C.Th.KiersStructural aspects of compounds containing sulfur-sulfur bonds
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.A.Vos, referent dr.P.Th.van Duijnen1976
50R.A.de Groot On the electronic structure of some transition metal compounds
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.C.Haas1976
49H.Th.Jonkman Broken orbital symmetry in excited and ionized states of molecules
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1975
48T.J.M.Smit The electronic structure of some tetrachloro transition metal clusters. An application of quantum chemistry
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.C.Haas1975
47W.C.NieuwpoortThe ionic model and the origin of ligand fields
in: "Crystal Structure and Chemical Bonding in Inorganic Chemistry", C.J.M. Rooymans and A. Rabenau, eds., North Holland, p. 197-2041975
46E.L.Mehler, G.A.van der Velde, W.C.NieuwpoortOrbital Correlation Effects.II. Potential curve and ionization potential of boron hydride
Int. J. Quant. Chem. S9, 245-2541975
45P.Th.van Duijnen, P.van der Ploeg, H.Hogeveen, W.F.J.HuurdemanDiels-Alder reactivity of hydrocarbons containing unsaturatively bridged small rings
Tetrahedron Lett. 8, 573-5761975
44H.T.Jonkman, G.A.van der Velde, W.C.NieuwpoortAb Initio SCF-MO calculations of ionization energies and charge distributions of TCNQ and its mono- and divalent anions
Chem. Phys. Lett. 25, 62-651974
43W.C.NieuwpoortMeer weten of beter weten: de rol van de computer in de kwantumchemie
Chemisch Weekblad 70, V121974
42G.A.van der VeldeElectron correlations in molecules
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1974
41P.Th.van DuijnenMolecular integrals over generalized Gaussian basis sets
Int. J. Quant. Chem. 8, 179-1911974
40H.T.Jonkman, G.A.van der Velde, W.C.NieuwpoortLocalized vs. Delocalized Descriptions of the n-p* Excitations in p-Benzoquinone
Quantum Chemistry, The State of the Art, Proc. SRC Atlas Symp. 4, 2431974
39G.A.van der Velde, W.C.NieuwpoortElectron Correlation in BH and H4
Quantum Chemistry, The State of the Art, Proc. SRC Atlas Symp. 4, 871974
38H.Hogeveen, P.W.Kwant, J.Postma, P.Th.van DuijnenElectronic spectra of pyramidal dications. (CCH3)62+ and (CH)62+
Tetrahedron Lett. 49/50, 4351-43541974
37D.Kracht The approximate treatment of core-electrons in quantum chemistry. Applications to someinterhalogen compounds
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1973
36H.T.Jonkman, W.C.NieuwpoortStructure and Charge Distribution of the (CH)62+ Dication
Tetrahedron Lett. 19, 1671-16741973
35H.Wijnberg, W.C.Nieuwpoort, H.T.JonkmanFlexible Aromatic Rings
Tetrahedron Lett. 46, 4623-46281973
34G.A.van der Velde, W.C.NieuwpoortGeneralised Bethe-Goldstone Calculations on molecules
Chem. Phys. Lett. 13, 409-4121972
33P.Th.van Duijnen Ellipsoidal gaussian orbitals
Dissertation Universiteit van Amsterdam, promotor prof.dr.W.C.Nieuwpoort1972
32A.J.H.Wachters, W.C.NieuwpoortAb Initio Calculations on KNiF3: Ligand-Field Effects
Full article in pdf format
Phys. Rev. B 5, 4291-43011972
31A.J.H.Wachters, W.C.NieuwpoortCrystal Field Splitting and Magnetic Interactions in KNiF3
Selected Topics in Molecular Physics, E. Clementi Ed., Verlag Chemie, Weinheim, p. 1351972
30D.B.Cook, P.Th.van DuijnenMolecular integrals in terms of ellipsoidal Gaussian-type orbitals
Chem. Phys. Lett. 8, 201-2071971
29D.Kracht, W.C.NieuwpoortOn a relation proposed by Linderberg for the resonance integral in semi-empirical theories
Chem. Phys. Lett. 9, 48-501971
28W.C.NieuwpoortComputers in de Theoretische Chemie
Chemisch Weekblad 67, C51971
27A.J.H.WachtersLigand and magnetic exchange interactions in KNiF3
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1971
26A.J.H.Wachters, W.C.NieuwpoortCrystal Field Splitting and Born Repulsion in KNiF3
Int. J. Quant. Chem. S5, 391-3961971
25P.Th.van Duijnen, D.B.CookAb initio calculations with small ellipsoidal gaussian basis sets. I
Mol. Phys. 21, 475-4831971
24P.Th.van Duijnen, D.B.CookAb initio calculations with small ellipsoidal gaussian basis sets. II
Mol. Phys. 22, 637-6471971
23W.C.Nieuwpoort, R.BleekrodeIntensity alterations in C2 "Swan" emission spectra
J. Chem. Phys. 51, 2051-20551969
22W.C.NieuwpoortAb Initio Investigations into Ligand Field Theory, Model Calculations on the TiF2+ ion
Proc. First Seminar on Computational Methods in Quantum Chemistry, Strassbourg1969
21G.A.van der Velde, W.C.NieuwpoortSelf Consistent Pair Calculations on the H2O molecule
Proc. First Seminar on Computational Methods in Quantum Chemistry, Strassbourg,1969
20D.A.Wiersma, W.C.NieuwpoortElectron Spin Resonance of Photochromic b-tetrachloro-a- ketonaphthalene[2,3,4,4-tetrachloro-1(4H)-naphthalenone]
Chem. Phys. Lett. 2, 637-6391968
19W.C.Nieuwpoort, G.BlasseCalculation of cohesion energies using the ionic model
J. Inorg. Nucl. Chem. 30, 1635-16371968
18G.Blasse, A.Bril, W.C.NieuwpoortEuropium(III) ion fluorescence in several mixed metal oxides
Proc. Int. Conf. Lumin., Meeting Date 1966, Volume 2, 1646-50. Editor(s): Szigeti, G.. Publisher: Akad. Kiado, Budapest, Hungary1968
17A.Bril, W.C.Nieuwpoort, W.L.Wanmaker, G.Blasse, C.D.J.C.de LaatTransfer of energy in europium-activated phosphors
Proc. Int. Conf. Lumin., Meeting Date 1966, Volume 2, 1689-1693. Editor(s): Szigeti, G.. Publisher: Akad. Kiado, Budapest, Hungary1968
16W.C.Nieuwpoort, G.BlasseModel for ionogenic bonds
Chemisch Weekblad 63, 497-5011967
15W.C.Nieuwpoort, G.Blasse, A.BrilSome aspects of the Eu3+ fluorescence in metal oxide host lattices
Opt. Properties Ions Cryst., Conf., Baltimore, Volume Date 1966 161-1681967
14G.Blasse, A.Bril, W.C.NieuwpoortOn the Eu3+ Fluorescence in Mixed Metal Oxides
J. Phys. Chem. Solids 27, 15871966
13G.Blasse, A.Bril, W.C.NieuwpoortThe Eu3+ Fluorescence in several Mixed metal Oxides
Proc. Int. Conf. on Luminescence, Budapest, p. 16461966
12A.Bril, W.C.Nieuwpoort, W.L.Wanmaker, G.A.Blasse, C.D.J.C.de LaatOn the Transfer of Energy in Europium Activated Phosphors
Proc. Int. Conf. on Luminescence, Budapest, p. 16891966
11W.C.Nieuwpoort, G.A.Wesselink, E.H.A.M.van der WeeThermochromic and Solvochromic Behaviour of Cobalt(II) Cloride Solution in Various Solvents
Rec. Trav. Chim. 85, 3971966
10W.C.Nieuwpoort, G.BlasseLinear Crystal Field Terms and the 5D0-7F0 Transition of the Eu3+ Ion
Solid State Commun. 4, 2271966
9R.Bleekrode, W.C.NieuwpoortFlame Laser: Model and some Preliminary Experimental Results
Appl. Optics Suppl. 2, 1791965
8W.C.NieuwpoortCharge Distribution and Chemical Bonding in the Metal Carbonyls Ni(CO)4, Co(CO)4-, Fe(CO)42-: A Non-Empirical approach
Dissertation Universiteit van Amsterdam, promotores prof.dr.H.Gerding, prof.dr.J.Colpa1965
7W.C.Nieuwpoort, R.BleekrodeChemical Lasers I
J. Appl. Math. and Phys. 16, 1011965
6R.Bleekrode, W.C.NieuwpoortChemical Lasers II
J. Appl. Math. and Phys. 16, 1071965
5R.Bleekrode, W.C.NieuwpoortAbsorption and Emission Meausurements of C2 and CH Electronic bands in Low Pressure Oxyacetylene Flames
J. Chem. Phys. 43, 36801965
4W.C.NieuwpoortCharge Distribution and Chemical Bonding in the Metal Carbonyls Ni(CO)4, Co(CO)4-, Fe(CO)42-: A Non-Empirical approach
Philips Res. Repts. 20, Suppl. 61965
3R.Bleekrode, W.C.NieuwpoortOn the Feasibility Flame Lasers
Phys. Lett. 12, 2041964
2J.W.Richardson, R.R.Powell, W.C.NieuwpoortApproximate Radial Functions for First-Row Transition-Metal Atoms and Ions.
II. Inner Shell 4p and 4d Atomic Orbital

J. Chem. Phys. 38, 7961963
1J.W.Richardson, W.C.Nieuwpoort, R.R.Powell, W.F.EdgellApproximate Radial Functions for First-Row Transition-Metal Atoms and Ions.
I. Inner Shell 3d and 4s Atomic Orbital

J. Chem. Phys. 36, 10571962