Kristine Pierloot
Contact
Prof. Kristine Pierloot
Univ. of Leuven
Dept. of Chemistry
Celestijnenlaan 200 F
B-3001 Leuven
Belgium
website,
mail
Expertise
Metals: Fe,
Mn,
Ru,
Co,
Mo
Techniques: Multiconfigurational methods (CASPT2, RASPT2), DFT, CC methods
Resources: An in-house computer cluster (126 nodes, 900 cores), access to supercomputing: VSC (Tier-1, Tier-2), software: Molcas, Molpro, Gaussian, Turbomole
Recent publications
M. Radoń, E. Broclawik, and K. Pierloot
"DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?"
J. Chem. Theory Comput. 2011, 7, 898-908
[abstract]
DOI: 10.1021/ct1006168
K. Pierloot
"Transition metals compounds: Outstanding challenges for multiconfigurational methods"
Int. J. Quantum Chem. 2011, 111, 3291-3301
[abstract]
DOI: 10.1002/qua.23029
S. Vancoillie, H. Zhao, M. Radoń, and K. Pierloot
"Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models"
J. Chem. Theory Comput. 2010, 6, 576-582
[abstract]
DOI: 10.1021/ct900567c
S. Vancoillie, H. Zhao, V.T. Tran, M.F.A. Hendrickx, and K. Pierloot
"Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems"
J. Chem. Theory Comput. 2011, 7, 3961-3977
[abstract]
DOI: 10.1021/ct200597h
