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Kristine Pierloot
Kristine Pierloot
hoogleraar chemie, KU Leuven
Verified email at kuleuven.be
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Cited by
Year
OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
7372019
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: IV. Medium size basis sets for the atoms H-Kr
K Pierloot, B Dumez, PO Widmark, BO Roos
Theoretica chimica acta 90, 87-114, 1995
6721995
Multiconfigurational perturbation theory: Applications in electronic spectroscopy
BO Roos, K Andersson, MP Fulscher, PA Malmqvist, L Serrano Andres, ...
Advances in Chemical Physics 93, 219-331, 1996
5221996
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
PÅ Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi
The Journal of chemical physics 128 (20), 2008
5092008
The active site of low-temperature methane hydroxylation in iron-containing zeolites
BER Snyder, P Vanelderen, ML Bols, SD Hallaert, LH Böttger, L Ungur, ...
Nature 536 (7616), 317-321, 2016
3922016
Modern quantum chemistry with [Open] Molcas
F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of chemical physics 152 (21), 2020
3352020
Binding of CO, NO, and O2 to Heme by Density Functional and Multireference ab Initio Calculations
M Radon, K Pierloot
The Journal of Physical Chemistry A 112 (46), 11824-11832, 2008
2532008
The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes∗
K Pierloot
Molecular physics 101 (13), 2083-2094, 2003
2412003
Applications of level shift corrected perturbation theory in electronic spectroscopy
BO Roos, K Andersson, MP Fülscher, L Serrano-Andrés, K Pierloot, ...
Journal of Molecular Structure: THEOCHEM 388, 257-276, 1996
2331996
Relative energy of the high-(T2g5) and low-(A1g1) spin states of [Fe (H2O) 6] 2+,[Fe (NH3) 6] 2+, and [Fe (bpy) 3] 2+: CASPT2 versus density functional theory
K Pierloot, S Vancoillie
The Journal of chemical physics 125 (12), 2006
2242006
The cupric geometry of blue copper proteins is not strained
U Ryde, MHM Olsson, K Pierloot, BO Roos
Journal of molecular biology 261 (4), 586-596, 1996
1941996
Multiconfigurational second-order perturbation theory restricted active space (RASPT2) method for electronic excited states: A benchmark study
V Sauri, L Serrano-Andrés, ARM Shahi, L Gagliardi, S Vancoillie, ...
Journal of chemical theory and computation 7 (1), 153-168, 2011
1932011
Relation between the structure and spectroscopic properties of blue copper proteins
K Pierloot, JOA De Kerpel, U Ryde, MHM Olsson, BO Roos
Journal of the American Chemical Society 120 (50), 13156-13166, 1998
1831998
Electronic Structure of Selected {FeNO}7 Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study
M Radon, E Broclawik, K Pierloot
The Journal of Physical Chemistry B 114 (3), 1518-1528, 2010
1742010
Performance of CASPT2 and DFT for relative spin-state energetics of heme models
S Vancoillie, H Zhao, M Radon, K Pierloot
Journal of chemical theory and computation 6 (2), 576-582, 2010
1632010
Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe (L)(NHS4)]: CASPT2 versus density functional theory
K Pierloot, S Vancoillie
The Journal of chemical physics 128 (3), 2008
1532008
Multiconfigurational second-order perturbation theory restricted active space (RASPT2) studies on mononuclear first-row transition-metal systems
S Vancoillie, H Zhao, VT Tran, MFA Hendrickx, K Pierloot
Journal of Chemical Theory and Computation 7 (12), 3961-3977, 2011
1442011
Spin state energetics in first-row transition metal complexes: Contribution of (3s3p) correlation and its description by second-order perturbation theory
K Pierloot, QM Phung, A Domingo
Journal of chemical theory and computation 13 (2), 537-553, 2017
1422017
Electronic structure and spectrum of UO22+ and UO2Cl42−
K Pierloot, E van Besien
The Journal of chemical physics 123 (20), 2005
1372005
Theoretical study of the electronic spectrum of plastocyanin
K Pierloot, JOA De Kerpel, U Ryde, BO Roos
Journal of the American Chemical Society 119 (1), 218-226, 1997
1341997
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