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K. Pierloot · SciRah

Researcher profile · Semantic Scholar

K. Pierloot

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K. Pierloot — researcher profile on SciRah

h-index: 45
Works: 176
Citations: 7,872

Most-cited papers

The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems.
P. Malmqvist, K. Pierloot, Abdul Rehaman Moughal Shahi, C. J. Cramer +1 more
2008Journal of Chemical Physics437 citations Open access
Semantic Scholar
Modern quantum chemistry with [Open]Molcas.
F. Aquilante, J. Autschbach, Alberto Baiardi, S. Battaglia +35 more
2020Journal of Chemical Physics387 citations Open access
Semantic Scholar
The active site of low-temperature methane hydroxylation in iron-containing zeolites
Benjamin E. R. Snyder, Pieter Vanelderen, Max L. Bols, Simon D Hallaert +6 more
2016Nature377 citations
Semantic Scholar
Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.
Mariusz Radoń, K. Pierloot
2008Journal of Physical Chemistry A208 citations Open access
Semantic Scholar
The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes*
K. Pierloot
2003189 citations
Semantic Scholar
Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study.
Vicenta Saurí, L. Serrano-Andrés, Abdul Rehaman Moughal Shahi, L. Gagliardi +2 more
2011Journal of Chemical Theory and Computation176 citations Open access
Semantic Scholar
Relative energy of the high-(5T2g) and low-(1A1g) 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
2006Journal of Chemical Physics165 citations
Semantic Scholar
Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models.
S. Vancoillie, Hailiang Zhao, Mariusz Radoń, K. Pierloot
2010Journal of Chemical Theory and Computation136 citations Open access
Semantic Scholar
Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study.
Mariusz Radoń, E. Broclawik, K. Pierloot
2010Journal of Physical Chemistry B133 citations Open access
Semantic Scholar
Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory.
K. Pierloot, Q. Phung, Alex Domingo
2017Journal of Chemical Theory and Computation128 citations Open access
Semantic Scholar
Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems.
S. Vancoillie, Hailiang Zhao, Van Tan Tran, M. Hendrickx +1 more
2011Journal of Chemical Theory and Computation118 citations
Semantic Scholar
Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.
K. Pierloot, S. Vancoillie
2008Journal of Chemical Physics114 citations
Semantic Scholar
Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach.
Q. Phung, Milica Feldt, J. Harvey, K. Pierloot
2018Journal of Chemical Theory and Computation113 citations Open access
Semantic Scholar
Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C-H Bond.
Max L. Bols, Simon D Hallaert, Benjamin E. R. Snyder, J. Devos +7 more
2018Journal of the American Chemical Society106 citations Open access
Semantic Scholar
Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study.
Q. Phung, S. Wouters, K. Pierloot
2016Journal of Chemical Theory and Computation105 citations Open access
Semantic Scholar
Electronic structure and spectrum of UO2 2+ and UO2Cl4 2-.
K. Pierloot, E. Van Besien
2005Journal of Chemical Physics104 citations
Semantic Scholar
Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2).
S. Vancoillie, P. Malmqvist, K. Pierloot
2007ChemPhysChem85 citations
Semantic Scholar
Transition metals compounds: Outstanding challenges for multiconfigurational methods
K. Pierloot
201181 citations Open access
Semantic Scholar
Copper corroles: the question of noninnocence.
K. Pierloot, Hailiang Zhao, S. Vancoillie
2010Inorganic Chemistry81 citations Open access
Semantic Scholar
Identification of Cu(II) coordination structures in Cu-ZSM-5, based on a DFT/ab initio assignment of the EPR spectra
Marijke H. Groothaert, K. Pierloot, A. Delabie, R. Schoonheydt
200377 citations
Semantic Scholar
A reinterpretation of the EPR spectra of Cu(II) in zeolites A, Y and ZK4, based on ab initio cluster model calculations
K. Pierloot, A. Delabie, Marijke H. Groothaert, R. Schoonheydt
200170 citations
Semantic Scholar
DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?
Mariusz Radoń, E. Broclawik, K. Pierloot
2011Journal of Chemical Theory and Computation68 citations
Semantic Scholar
Electronic spectrum of UO2(2+) and [UO2Cl4]2- calculated with time-dependent density functional theory.
K. Pierloot, E. Van Besien, E. Van Lenthe, E. Baerends
2007Journal of Chemical Physics62 citations Open access
Semantic Scholar
Reaction mechanisms for atomic layer deposition of aluminum oxide on semiconductor substrates
A. Delabie, S. Sioncke, J. Rip, S. Van Elshocht +4 more
201259 citations
Semantic Scholar
Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes.
Milica Feldt, Q. Phung, K. Pierloot, R. Mata +1 more
2019Journal of Chemical Theory and Computation53 citations Open access
Semantic Scholar
Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations.
S. Vancoillie, L. Rulíšek, F. Neese, K. Pierloot
2009Journal of Physical Chemistry A53 citations
Semantic Scholar
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase.
Mickaël G. Delcey, K. Pierloot, Q. Phung, S. Vancoillie +2 more
2014Physical Chemistry, Chemical Physics - PCCP49 citations Open access
Semantic Scholar
Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications.
B. Swerts, L. Chibotaru, R. Lindh, L. Seijo +4 more
2008Journal of Chemical Theory and Computation49 citations Open access
Semantic Scholar
Multiconfigurational g tensor calculations as a probe for the covalency of the copper-ligand bonds in copper(II) complexes: [CuCl4]2-, [Cu(NH3)4]2+, and plastocyanin.
S. Vancoillie, K. Pierloot
2008Journal of Physical Chemistry A47 citations
Semantic Scholar
Multinuclear diffusion NMR spectroscopy and DFT modeling: a powerful combination for unraveling the mechanism of phosphoester bond hydrolysis catalyzed by metal-substituted polyoxometalates.
T. K. P. Lương, P. Shestakova, Tzvetan Mihaylov, Gregory Absillis +2 more
2015Chemistry45 citations Open access
Semantic Scholar
Protein-Assisted Formation and Stabilization of Catalytically Active Polyoxometalate Species.
L. Vandebroek, E. De Zitter, H. G. T. Ly, D. Conic +6 more
2018Chemistry44 citations
Semantic Scholar
The Coordination of CuII in Zeolites − Structure and Spectroscopic Properties
A. Delabie, K. Pierloot, Marijke H. Groothaert, R. Schoonheydt +1 more
200244 citations
Semantic Scholar
Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity.
Sergio Augusto Venturinelli Jannuzzi, Q. Phung, Alex Domingo, A. Formiga +1 more
2016Inorganic Chemistry43 citations Open access
Semantic Scholar
Evaluating the Activation Barriers for Transition Metal N2O Reactions
A. Delabie, C. Vinckier, M. Flock, K. Pierloot
200141 citations
Semantic Scholar
A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row Metallocenes.
Q. Phung, S. Vancoillie, K. Pierloot
2012Journal of Chemical Theory and Computation40 citations
Semantic Scholar
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases
S. Vancoillie, Jakub Chalupský, U. Ryde, E. Solomon +3 more
2010Journal of Physical Chemistry B40 citations Open access
Semantic Scholar
Bis(mu-oxo)dicopper as key intermediate in the catalytic decomposition of nitric oxide.
Marijke H. Groothaert, K. Lievens, J. V. van Bokhoven, A. Battiston +3 more
2003ChemPhysChem39 citations Open access
Semantic Scholar
Glycolaldehyde as a Bio-Based C2 Platform Chemical: Catalytic Reductive Amination of Vicinal Hydroxyl Aldehydes
W. Faveere, Tzvetan Mihaylov, M. Pelckmans, K. Moonen +4 more
2020ACS Catalysis38 citations Open access
Semantic Scholar
The siting of Cu(II) in mordenite: a theoretical spectroscopic study
A. Delabie, K. Pierloot, Marijke H. Groothaert, B. Weckhuysen +1 more
200237 citations
Semantic Scholar
Low-Lying Electromeric States in Chloro-Ligated Iron(IV)-Oxo Porphyrin as a Model for Compound I, Studied with Second-Order Perturbation Theory Based on Density Matrix Renormalization Group.
Q. Phung, K. Pierloot
2019Journal of Chemical Theory and Computation33 citations Open access
Semantic Scholar
H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods.
G. Dong, Q. Phung, Simon D Hallaert, K. Pierloot +1 more
2017Physical Chemistry, Chemical Physics - PCCP31 citations Open access
Semantic Scholar
Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations.
Simon D Hallaert, Max L. Bols, Pieter Vanelderen, R. Schoonheydt +2 more
2017Inorganic Chemistry31 citations Open access
Semantic Scholar
Low-energy states of manganese-oxo corrole and corrolazine: multiconfiguration reference ab initio calculations.
Hailiang Zhao, K. Pierloot, E. Langner, J. Swarts +2 more
2012Inorganic Chemistry31 citations
Semantic Scholar
Theoretical Modelling of Photoswitching of Hyperpolarisabilities in Ruthenium Complexes
B. Coe, A. Avramopoulos, M. Papadopoulos, K. Pierloot +2 more
2013Chemistry29 citations Open access
Semantic Scholar
Hydrolytic activity of vanadate toward serine-containing peptides studied by kinetic experiments and DFT theory.
P. Ho, Tzvetan Mihaylov, K. Pierloot, T. Parac-Vogt
2012Inorganic Chemistry29 citations
Semantic Scholar
Phosphate Ester Bond Hydrolysis Promoted by Lanthanide-Substituted Keggin-type Polyoxometalates Studied by a Combined Experimental and Density Functional Theory Approach.
T. K. P. Lương, Tzvetan Mihaylov, Gregory Absillis, P. Shestakova +2 more
2016Inorganic Chemistry28 citations Open access
Semantic Scholar
Molecular Insight from DFT Computations and Kinetic Measurements into the Steric Factors Influencing Peptide Bond Hydrolysis Catalyzed by a Dimeric Zr(IV)-Substituted Keggin Type Polyoxometalate.
Tzvetan Mihaylov, H. G. T. Ly, K. Pierloot, T. Parac-Vogt
2016Inorganic Chemistry26 citations Open access
Semantic Scholar
Reactivity of Dimeric Tetrazirconium(IV) Wells-Dawson Polyoxometalate toward Dipeptide Hydrolysis Studied by a Combined Experimental and Density Functional Theory Approach.
H. G. T. Ly, Tzvetan Mihaylov, Gregory Absillis, K. Pierloot +1 more
2015Inorganic Chemistry26 citations
Semantic Scholar
Electronic spectra of uranyl chloride complexes in acetone: a CASSCF/CASPT2 investigation.
E. Van Besien, K. Pierloot, Christiane Görller-Walrand
2006Physical Chemistry, Chemical Physics - PCCP26 citations
Semantic Scholar
Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster.
Ngan Thi Vu, K. Pierloot, M. Nguyen
2013Physical Chemistry, Chemical Physics - PCCP25 citations
Semantic Scholar

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