Key Publications

Theoretical Chemistry / Density Functional Theory

P. H. T. Philipsen, E. J. Baerends
The role of the Fermi surface in adsorbate-metal interaction: an energy decomposition analysis
J. Phys. Chem. B 110 (2006) 12470-12479

P. Gori-Giorgi, M. Seidl, G. Vignale
Density functional theory for strongly interacting electrons
Phys. Rev. Lett., 103 (2009) 166402 / 1-4

K. J. H. Giesbertz, O. V. Gritsenko and E. J. Baerends
Response calculations with an independent particle system with an exact one-particle density matrix
Phys. Rev. Lett. 105 (2010) 013002 / 1-4

L. Bernasconi, P. Belanzoni , E. J. Baerends
An abiotic analogue of the diiron(IV)oxo "diamond core" of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(II) / EDTA solutions: thermodynamics and electronic structure
Phys. Chem. Chem. Phys. 13 (2011) 15272-15282

V. P. Nicu, M. Heshmat, E. J. Baerends
Signatures of counterion association and hyrogen bonding in vibrational circular dichroism
Phys. Chem. Chem. Phys. 13 (2011) 8811-8825

Theoretical Organic Chemistry and Biocatalysis

T. van der Wijst, C. Fonseca Guerra, M. Swart, F.M. Bickelhaupt, B. Lippert
Ditopic Ion-Pair Receptors Based on Stacked Nucleobase Quartets
Angew. Chem.2009, 121, 3335-3337
Angew. Chem. Int. Ed.2009, 48, 3285-3287

S.C.A.H. Pierrefixe, C. Fonseca Guerra, F.M. Bickelhaupt
Hypervalent Silicon versus Carbon: Ball-in-a-Box Model
Chem. Eur. J.2008, 14, 819-828

G.Th. de Jong, F.M. Bickelhaupt
Transition-State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model
ChemPhysChem2007, 8, 1170-1181

M.A. van Bochove, M. Swart, F.M. Bickelhaupt
Nucleophilic Substitution at Phosphorus (SN2@P). Disappearance and Reappearance of Reaction Barriers
J. Am. Chem. Soc.2006, 128, 10738-10744

F.M. Bickelhaupt, E.J. Baerends
Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry 
Rev. Comput. Chem.2000, 15, 1-86

Quantum Chemistry and Multiscale Modeling

C.R. Jacob, L. Visscher
A subsystem density-functional theory approach for the quantum chemical treatment of proteins
J. Chem. Phys.2008, 128, 155102

L. Belpassi L, I. Infante, F. Tarantelli, L. Visscher
The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu(+) (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods
J. Am. Chem. Soc.2008, 130, 1048

C.R. Jacob, L. Visscher,
Calculation of nuclear magnetic resonance shieldings using frozen density embedding
J. Chem. Phys.2006, 125, 194104

P. Schwerdtfeger, T. Saue, J.N.P. van Stralen and L. Visscher
Relativistic Second-Order Many-Body and Density Functional Theory for the Parity-Violation Contribution to the C-F Stretching Mode in CHFClBr
Phys Rev. A 2005, 71, 012103

L. Visscher, O. Visser, P.J.C. Aerts, H. Merenga, and W.C. Nieuwpoort
Relativistic quantum chemistry : the MOLFDIR program package
Comp. Phys. Comm. 1994, 81, 120