Key publications

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
ChemPhysChem 2007, 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

Theoretical Chemistry / Density Functional Theory

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

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

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

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