Publications 2013

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
21C. 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+
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Chem. Eur. J., 19, 17541-175512013
20R. 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
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Chem. Eur. J., 19, 950-9562013
19Milan Remko, Ria Broer, Piet Th. van DuijnenHow acidic are monomeric structural units of heparin?
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Chem. Phys. Lett., 590, 187-1912013
18A. 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
17Zahid RashidVBSCF Methods. Classical Chemical Concepts and Beyond
Dissertation
Promotor: prof. dr. A. Meijerink
Co-promotor: dr. R.W.A. Havenith
2013
16Abdul Muizz PradiptoLocal Interactions in Magnetic and Ferroelectric Materials: Magnetic and Vibronic Couplings
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Dissertation
Promotores: prof. dr. R. Broer
prof. dr. C. de Graaf
2013
15T. 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
14B. 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
13R. 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
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J. Am. Chem. Soc., 135, 3017-30262013
12F. 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
11C.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
10H. 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
9G. 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
8L.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
7R.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
6W. 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
5J.J. Szymczak, F.D. Hofmann, M. MeuwlyStructure and dynamics of solvent shells around photoexcited metal complexes
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Phys. Chem. Chem. Phys., DOI: 10.1039/c3cp44465a2013
4N. 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
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Phys. Rev. Lett., 110, 1272062013
3Milan Remko, Piet Th. van Duijnen, Ria BroerStructure and stability of complexes of charged structural units of heparin with arginine and lysine
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RSC Adv., 3, 1789-17962013
2Milan 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
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RSC Adv., 3, 9843-9853 2013
1J.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