Publications 2010

11Mulder, Frans A.A.; Filatov, Michael NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination
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Chem. Soc. Rev., 39, 578-5902010
10Gerrit-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
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Chemical Physics Letters 487, 220-2252010
9R. BroerThe Effects of Relativity in Materials Science: Core Electron Spectra
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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
8MARCEL SWART, PIET TH. VAN DUIJNENAtomic Radii in Molecules for Use in a Polarizable Force Field
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International Journal of Quantum Chemistry, accepted2010
7R. Maurice, A.M. Pradipto, N. Guihéry, R. Broer, and C. de GraafAntisymmetric magnetic interactions in oxo-bridged Copper (II) Bimetallic Systems
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J. Chem. Theory Comput. 2010, 6, 309231012010
6Kazaryan, 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
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J. Phys. Chem. A, 114, 5058-50672010
5Piet Th. van Duijnen and Marcel SwartOn the 'atomic' polarizabilities in small Sin clusters and the dielectric constant of 'bulk' silicon
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J.Phys.Chem.C, 114, 20547-205552010
4Kurian, Reshmi; Filatov, MichaelCalibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?
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Phys. Chem. Chem. Phys., 12, 2758-27622010
3Fernandez, Julio J.; Kollmar, Christian; Filatov, Michael Obtaining stable solutions of the optimized-effective-potential method in the basis set representation
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Phys. Rev. A 82, 0225082010
2Milan Remko, Piet Th. Van Duijnen, Ria BroerMolecular structure of basic oligomeric building units of heparan-sulfate glycosaminoglycans
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Struct. Chem., 21:965-976, DOI 10.1007/s11224-010-9633-72010
1Marcin 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