Publications 2014

12M. Remko, R. Broer, A. Remková, P. Th. van DuijnenAcidity and metal (Mg2+, Ca2+, Zn2+) affinity of L-γ-carboxyglutamic acid and its peptide analog
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Chem. Phys. Lett., 614, 214-2192014
11P. 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
10H.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
9Andrii RudavskyiSpin crossover mechanisms unraveled by theory
Towards the design of new materials

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Dissertation
Promotores: prof. dr. R. Broer
prof. dr. C. Sousa Romero
2014
8A. 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
7T.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
6S. 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
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Nature, 515, 379-3832014
5M. 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
4H.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
3D.-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
2A. 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
1M. 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
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RSC Adv., 4, 8072-80842014