Publications 2012

12J.-P. Costes, R. Maurice, L. VendierPentacoordinate NiII Complexes: Preparation, Magnetic Measurements, and Ab Initio Calculations of the Magnetic Anisotropy Terms
Full article in pdf format
Chem. Eur. J., 18, 4031-40402012
11Rob Klooster, Ria Broer, Michael FilatovCalculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method
Full article in pdf format
Chemical Physics, 395, 122-1272012
10Marcin L. ZielinskiAtoms in Valence Bond. Method, implementation and application
Full article in pdf format
Dissertation
Promotores: prof. dr. R. Broer and prof. dr. A. Meijerink
2012
9Hinne HettemaReducing Chemistry to Physics
Limits, Models, Consequences

Dissertation
Promotores: prof. dr. T.A.F. Kuipers and prof. dr. R. Broer
2012
8J.H. van Lenthe, R. Broer, Z. RashidOn the Efficiency of VBSCF Algorithms, A Comment on "An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory"
Full article in pdf format
J. Comput. Chem., 33, 911-9132012
7Zahid Rashid, Joop H. van Lenthe, Remco W.A. HavenithResonance and Aromaticity: An Ab Initio Valence Bond approach
Full article in pdf format
J. Phys. Chem. A, 116, 4778-47882012
6Gerrit-Jan Linker, Piet Th. van Duijnen, Paul H.M. van Loosdrecht, Ria BroerOff-Planar Geometry and Structural Instability of EDO-TTF Explained by Using the Extended Debye Polarizability Model for Bond Angles
Full article in pdf format
J. Phys. Chem. A, 116, 7219-72272012
5Remco W.A. Havenith, Hilde D. de Gier, Ria BroerExplorative computational study of the singlet fission process
Full article in pdf format
Mol. Phys., 110, 2445-24542012
4Abdul-Muizz Pradipto, Remi Maurice, Nathalie Guihéry, Coen de Graaf, and Ria BroerFirst Principles Study of Magnetic Interactions in Cupric Oxide
Full article in pdf format
Phys Rev B, 85, 0144092012
3Remco W.A. Havenith, Frank De Proft, Leonardus W. Jenneskens, Patrick W. FowlerRelativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals
Full article in pdf format
Phys. Chem. Chem. Phys., 14, 9897-99052012
2Alex Domingo, Antonio Rodríguez-Fortea, Marcel Swart, Coen de Graaf, Ria BroerAb initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
Full article in pdf format
Phys. Rev. B, 85, 1551432012
1Rémi Maurice, Abdul-Muizz Pradipto, Coen de Graaf, Ria BroerMagnetic interactions in LiCu2O2: Single-chain versus double-chain models
Full article in pdf format
Phys. Rev. B, 86, 0244112012