Publications 2016

15S. 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
14Hilde D. de GierLow exciton binding energies from computational predictions
Towards the next generation of organic photovoltaics

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Dissertation
Promotores: prof. dr. R. Broer
prof. dr. J.C. Hummelen
Co-promotor: dr. R.W.A. Havenith
2016
13Gerrit-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
12R. 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
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Handbook of Relativistic Quantum Chemistry, W. Liu (ed.), Springer-Verlag Berlin Heidelberg2016
11M. Remko, A. Remková, R. BroerA Comparative Study of Molecular Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of Some Antiplatelet Drugs
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Int. J. Mol. Sci., 17, 3882016
10H.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
9H.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
8R. 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
7G.J. Linker, P. Th. van Duijnen, P.H.M. van Loosdrecht, R. BroerThe thermal metal-insulator phase transition in (EDO-TTF)2PF6
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Mol. Phys., http://dx.doi.org/10.1080/00268976.2016.12637652016
6M. 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
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Molecules, 21, 1852016
5A. 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
4S. 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
3H.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
2A.-M. Pradipto, R. Broer, S. PicozziAb initio modelling of magnetic anisotropy in Sr3NiPtO6
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Phys. Chem. Chem. Phys., in press, DOI:10.1039/C5CP05954B2016
1B.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