List of works - Kristine Pierloot

A Density Functional Study of the Structure and Stability of CrF(4), CrF(5), and CrF(6)

scientific article published on 01 February 1996

A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row Metallocenes

scientific article published on 02 March 2012

A computational study of the glycylserine hydrolysis at physiological pH: a zwitterionic versus anionic mechanism

scientific article published on 01 March 2014

A mechanistic study of the spontaneous hydrolysis of glycylserine as the simplest model for protein self-cleavage

scientific article

Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase

scientific article published in 2014

Atomic Layer Deposition of Tantalum Oxide and Tantalum Silicate from Chloride Precursors

scholarly article by Christoph Adelmann et al published 25 July 2012 in Chemical Vapor Deposition

Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.

scientific article

Bis(mu-oxo)dicopper as key intermediate in the catalytic decomposition of nitric oxide

scientific article published on 01 June 2003

Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2).

scientific article published in August 2007

Copper corroles: the question of noninnocence.

scientific article published on 21 October 2010

Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study

scientific article published on 22 August 2016

DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

scientific article published on 23 March 2011

Electronic Structure of N-Bridged High-Valent Diiron-Oxo

scientific article published on 05 September 2019

Electronic Structure of Neutral and Anionic Iron-Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation

scientific article published on 27 July 2020

Electronic spectra of N-heterocyclic pentacyanoferrate(II) complexes in different solvents, studied by multiconfigurational perturbation theory

scientific article published on 30 August 2013

Electronic spectra of uranyl chloride complexes in acetone: a CASSCF/CASPT2 investigation

scientific article published on 23 August 2006

Electronic spectrum of UO2(2+) and [UO2Cl4]2- calculated with time-dependent density functional theory

scientific article published on 01 May 2007

Electronic structure and spectrum of UO2 2+ and UO2Cl4 2-.

scientific article published in November 2005

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

scientific article published on 01 January 2010

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

scientific article published on 5 March 2008

Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

scientific article published on 12 December 2018

Fourteen-electron ring model and the anomalous magnetic circular dichroism of meso-triarylsubporphyrins

scientific article published on 09 April 2012

H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods

scientific article published on 01 April 2017

Hydrolytic activity of vanadate toward serine-containing peptides studied by kinetic experiments and DFT theory.

scientific article published on 30 July 2012

Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations.

scientific article

Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes

scientific article published on 16 January 2019

Low-Energy States of Manganese–Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio Calculations

scientific article published on 20 March 2012

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

scientific article published on 26 April 2019

Mechanism of the highly effective peptide bond hydrolysis by MOF-808 catalyst under biologically relevant conditions

scientific article published on 29 October 2020

Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster

scientific article published on 01 April 2013

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

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.

scientific article

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

scientific article published on 8 December 2010

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems

scientific article published on 09 November 2011

Multinuclear diffusion NMR spectroscopy and DFT modeling: a powerful combination for unraveling the mechanism of phosphoester bond hydrolysis catalyzed by metal-substituted polyoxometalates

scientific article

Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases

scientific article published in June 2010

Nitrosyl isomerism in amorphous Mn(TPP)(NO) solids

scientific article published on 12 November 2012

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

scientific article published on 01 February 2010

Phosphate Ester Bond Hydrolysis Promoted by Lanthanide-Substituted Keggin-type Polyoxometalates Studied by a Combined Experimental and Density Functional Theory Approach.

scientific article published on 22 September 2016

Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods

scientific article published on 30 November 2018

Reactivity of Dimeric Tetrazirconium(IV) Wells-Dawson Polyoxometalate toward Dipeptide Hydrolysis Studied by a Combined Experimental and Density Functional Theory Approach.

scientific article

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

scientific article published on 01 September 2006

Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

scientific article

Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes

scientific article published on 10 May 2016

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

scientific article published on 13 September 2018

Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory.

scientific article published on 22 December 2016

Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole–Diazineiron(II) Complexes

scientific article published on 12 November 2018

The active site of low-temperature methane hydroxylation in iron-containing zeolites

scientific article published on 17 August 2016

The cupric geometry of blue copper proteins is not strained.

scientific article published in August 1996

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

article by Per Åke Malmqvist et al published 28 May 2008 in Journal of Chemical Physics

Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions

scientific article published on September 2014

Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations

scientific article published in May 2009

Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexes

scientific article

Theoretical models of exchange interactions in dimeric transition-metal complexes

scientific article published on 01 February 2000

Unraveling the Mechanisms of Carboxyl Ester Bond Hydrolysis Catalyzed by a Vanadate Anion ⬇️

scientific article published on 06 September 2012

List of works by Kristine Pierloot

A Density Functional Study of the Structure and Stability of CrF(4), CrF(5), and CrF(6)

A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row Metallocenes

A computational study of the glycylserine hydrolysis at physiological pH: a zwitterionic versus anionic mechanism

A mechanistic study of the spontaneous hydrolysis of glycylserine as the simplest model for protein self-cleavage

Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase

Atomic Layer Deposition of Tantalum Oxide and Tantalum Silicate from Chloride Precursors

Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.

Bis(mu-oxo)dicopper as key intermediate in the catalytic decomposition of nitric oxide

Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2).

Copper corroles: the question of noninnocence.

Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study

DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

Electronic Structure of N-Bridged High-Valent Diiron-Oxo

Electronic Structure of Neutral and Anionic Iron-Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation

Electronic spectra of N-heterocyclic pentacyanoferrate(II) complexes in different solvents, studied by multiconfigurational perturbation theory

Electronic spectra of uranyl chloride complexes in acetone: a CASSCF/CASPT2 investigation

Electronic spectrum of UO2(2+) and [UO2Cl4]2- calculated with time-dependent density functional theory

Electronic structure and spectrum of UO2 2+ and UO2Cl4 2-.

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

Fourteen-electron ring model and the anomalous magnetic circular dichroism of meso-triarylsubporphyrins

H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods

Hydrolytic activity of vanadate toward serine-containing peptides studied by kinetic experiments and DFT theory.

Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations.

Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes

Low-Energy States of Manganese–Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio Calculations

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

Mechanism of the highly effective peptide bond hydrolysis by MOF-808 catalyst under biologically relevant conditions

Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster

Modern quantum chemistry with [Open]Molcas

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.

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems

Multinuclear diffusion NMR spectroscopy and DFT modeling: a powerful combination for unraveling the mechanism of phosphoester bond hydrolysis catalyzed by metal-substituted polyoxometalates

Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases

Nitrosyl isomerism in amorphous Mn(TPP)(NO) solids

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

Phosphate Ester Bond Hydrolysis Promoted by Lanthanide-Substituted Keggin-type Polyoxometalates Studied by a Combined Experimental and Density Functional Theory Approach.

Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods

Reactivity of Dimeric Tetrazirconium(IV) Wells-Dawson Polyoxometalate toward Dipeptide Hydrolysis Studied by a Combined Experimental and Density Functional Theory Approach.

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

Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes

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

Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory.

Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole–Diazineiron(II) Complexes

The active site of low-temperature methane hydroxylation in iron-containing zeolites

The cupric geometry of blue copper proteins is not strained.

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions

Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations

Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexes

Theoretical models of exchange interactions in dimeric transition-metal complexes

Unraveling the Mechanisms of Carboxyl Ester Bond Hydrolysis Catalyzed by a Vanadate Anion ⬇️