Publications Remco Havenith

43S. 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
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Chem. Eur. J., 22, 331-3392016
42H.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
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J. Chem. Phys. A, 120, 4664-46712016
41H.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
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J. Chem. Theory Comput., 12, 5585-55952016
40R. Tempelaar, L.J.A. Koster, R.W.A. Havenith, J. Knoester, T.L.C. JansenCharge Recombination Suppressed by Destructive Quantum Interference in Heterojunction Materials
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J. Phys. Chem. Lett., 7, 198-2032016
39A. Sanz Matías, R.W.A. Havenith, M. Alcamí, A. CeulemansIs C50 a superaromat? Evidence from electronic structure and ring current calculations
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Phys. Chem. Chem. Phys., 18, 11653-116602016
38S. Van Damme, G. Acke, R.W.A. Havenith, P. Bultinck Can the current density map topology be extracted from the nucleus independent chemical shifts?
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Phys. Chem. Chem. Phys., 18, 11746-117552016
37H.T. Pham, K.Z. Lim, R.W.A. Havenith, M.T. Nguyen Aromatic character of planar boron-based clusters revisited by ring current calculations
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Phys. Chem. Chem. Phys., 18, 11919-119312016
36B.J. Duke, R.W.A. HavenithImplications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen
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Theor. Chem. Acc., 135, 822016
35S. 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
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Adv. Funct. Mater., 25, 150-1572015
34S. Radenković, J. Tošović, R. W. A. Havenith, P. BultinckRing Currents in Benzo- and Benzocyclobutadieno-Annelated Biphenylene Derivatives
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Chem. Phys. Chem., 16, 216-222 2015
33C.M. Gibson, R.W.A. Havenith, P.W. Fowler, L.W. JenneskensPlanar Homotropenylium Cation: A Transition State with Reversed Aromaticity
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J. Org. Chem., 80, 1395-14012015
32A. 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
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Phys. Rev. B, 91, 0541112015
31H.D. de Gier, R. Broer, R.W.A. HavenithOn the relation between local and charge-transfer exciton binding energies in organic photovoltaic materials
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Proc. of SPIE Vol. 9567, 9567ON-12015
30P. Th. van Duijnen, H.D. de Gier, R. Broer, R.W.A. HavenithThe behaviour of charge distributions in dielectric media
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Chem. Phys. Lett., 615, 83-882014
29H.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
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Comp. Theor. Chem., 1040-1041, 202-2112014
28A. Rudavskyi, C. Sousa, C. de Graaf, R.W.A. Havenith, R. BroerComputational approach to the study of thermal spin crossover phenomena
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J. Chem. Phys., 140, 1843182014
27T.P. Voortman, H.D. de Gier, R.W.A. Havenith, R.C. ChiechiStabilizing cations in the backbones of conjugated polymers
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J. Mater. Chem. C, 2, 3407-34152014
26M. Lillington, R.W.A. Havenith, P.W. Fowler, J. Baker, L.W. JenneskensThe homotropenylium cation: a system with a pinched π ring current
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Phys. Chem. Chem. Phys., 16, 11566-115722014
25H.D. de Gier, R. Broer, R.W.A. HavenithNon-innocent side-chains with dipole moments in organic solar cells improve charge separation
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Phys. Chem. Chem. Phys., 16, 12454-124612014
24D.-C. Sergentu, R. Maurice, R. W. A. Havenith, R. Broer, D. Roca-SanjuánComputational determination of the dominant triplet population mechanism in photoexcited benzophenone
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Phys. Chem. Chem. Phys., 16, 25393-254032014
23A. 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
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Phys. Rev. B, 89, 0243012014
22J. 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
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Biophys. Chem., 180-181, 76-852013
21A. Rudavskyi, R.W.A. Havenith, R. Broer, C. de Graaf, C. SousaExplanation of the site-specific spin crossover in Fe(mtz)6(BF4)2
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Dalton Trans., 42, 14702-147092013
20T. 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-
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Inorg. Chem., 52, 10595-106002013
19B. 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)
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Inorg. Chem., 52, 1424-14312013
18F. 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
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J. Chem. Phys., 139, 0141092013
17C.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)
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J. Mol. Structure, 1036, 115-1202013
16H. 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
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J. Phys. Chem. A, 117, 7904-79172013
15G. Piccini, R.W.A. Havenith, R. Broer, M. StenerGold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior
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J. Phys. Chem. C, 117, 17196-172042013
14L.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
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Macromol. Chem. Phys., 214, 967-9742013
13R.C. Chiechi, R.W.A. Havenith, J.C. Hummelen, L.J.A. Koster, M.A. LoiModern plastic solar cells: materials, mechanisms and modeling
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Mater. Today, 16, 281-2892013
12W. P. Oziminski, M. Palusiak, J. Dominikowska, T. M. Krygowski, R. W. A. Havenith, C. M. Gibsone, P. W. FowlerCapturing the elusive aromaticity of bicalicene
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Phys. Chem. Chem. Phys., 15, 3286-32932013
11J.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
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Vib. Spectrosc., 65, 132-1412013
10Zahid Rashid, Joop H. van Lenthe, Remco W.A. HavenithResonance and Aromaticity: An Ab Initio Valence Bond approach
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J. Phys. Chem. A, 116, 4778-47882012
9Remco W.A. Havenith, Hilde D. de Gier, Ria BroerExplorative computational study of the singlet fission process
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Mol. Phys., 110, 2445-24542012
8Remco 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
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Phys. Chem. Chem. Phys., 14, 9897-99052012
7Tim 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
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Catal. Today 177, 3-112011
6Layo 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
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J Solid State Electrochem 15:2107-21172011
5Mauro Del Ben, Remco W. A. Havenith, Ria Broer, and Mauro StenerDensity Functional Study on the Morphology and Photoabsorption of CdSe Nanoclusters
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J. Phys. Chem. C, 115, 16782-167962011
4Leonardus 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
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Phys. Chem. Chem. Phys., 13, 16861-168662011
3Marcin Zielinski, Remco W. A. Havenith, Leonardus W. Jenneskens, Joop H. van LentheA comparison of approaches to estimate the resonance energy
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Theor Chem Acc, 127:19-252010
2Havenith, 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
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Molecular Physics, 107: 23, 2591- 26002009
1Havenith, 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
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J. Phys. Chem. A, 112, 7734-77382008