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Kristine Pierloot

Kristine Pierloot

D-Index & Metrics

Chemistry

D-Index
55
Citations
13949
World Ranking
11984
National Ranking
148

Overview

Kristine Pierloot is affiliated with KU Leuven in Belgium and has contributed to research primarily in the fields of Materials Science and Chemistry. Their work spans several specialized subfields including Materials Chemistry, Spectroscopy, Renewable Energy, Sustainability and the Environment, Atomic and Molecular Physics and Optics, and Inorganic Chemistry.

Their research addresses several key topics such as Catalytic Processes in Materials Science, Advanced NMR Techniques and Applications, Advanced Chemical Physics Studies, Molecular Spectroscopy and Chirality, Metal-Organic Frameworks: Synthesis and Applications, Chemical Synthesis and Analysis, and Peptidase Inhibition and Analysis.

Notable publications authored or co-authored by Kristine Pierloot include:

  • Modern quantum chemistry with [Open]Molcas (2020, The Journal of Chemical Physics)
  • Mechanism of the highly effective peptide bond hydrolysis by MOF-808 catalyst under biologically relevant conditions (2020, Physical Chemistry Chemical Physics)
  • Electronic Structure of Neutral and Anionic Iron-Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation (2020, Inorganic Chemistry)
  • Advances in the synthesis, characterisation, and mechanistic understanding of active sites in Fe-zeolites for redox catalysts (2020, Dalton Transactions)
  • Homolytic versus Heterolytic Methane Hydroxylation in Copper Zeolites (2025, ACS Catalysis)

Frequent co-authors collaborating with Kristine Pierloot include Quan Manh Phung, Robert A. Schoonheydt, Bert F. Sels, Francesco Aquilante, and Jochen Autschbach.

Their research has been published across a variety of scientific venues with frequent appearances in The Journal of Chemical Physics, Physical Chemistry Chemical Physics, Inorganic Chemistry, Dalton Transactions, and ACS Catalysis.

Best Publications

  • Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

    Kristine Pierloot;Birgit Dumez;Per-Olof Widmark;Björn O. Roos

  • OpenMolcas : From Source Code to Insight

    Ignacio Fernández Galván;Morgane Vacher;Ali Alavi;Celestino Angeli

  • Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: IV. Medium size basis sets for the atoms H-Kr

    Kristine Pierloot;Birgit Dumez;Per-Olof Widmark;Bjrn O. Roos

  • The restricted active space followed by second-order perturbation theory method : Theory and application to the study of CUO2 and CU2O2 systems

    Per A. ˚Ke Malmqvist;Kristine Pierloot;Abdul Rehaman Moughal Shahi;Christopher J. Cramer

  • Multiconfigurational perturbation theory: Applications in electronic spectroscopy

    Björn O Roos;Kerstin Andersson;Markus P Fülscher;Per‐âke Malmqvist

  • Modern quantum chemistry with [Open]Molcas

    Francesco Aquilante;Jochen Autschbach;Alberto Baiardi;Stefano Battaglia

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

    Benjamin E. R. Snyder;Pieter Vanelderen;Pieter Vanelderen;Max L. Bols;Simon D. Hallaert

  • 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.

    Kristine Pierloot;Steven Vancoillie

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

    Mariusz Radoń;Kristine Pierloot

  • The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes∗

    Kristine Pierloot

  • Applications of level shift corrected perturbation theory in electronic spectroscopy

    Björn O. Roos;Kerstin Andersson;Markus P. Fülscher;Luis Serrano-Andrés

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

    Vicenta Sauri;Luis Serrano-Andrés;Abdul Rehaman Moughal Shahi;Laura Gagliardi

  • The cupric geometry of blue copper proteins is not strained.

    Ulf Ryde;Mats H.M. Olsson;Kristine Pierloot;Björn O. Roos

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

    Kristine Pierloot;Steven Vancoillie

  • Relation between the Structure and Spectroscopic Properties of Blue Copper Proteins

    Kristine Pierloot;Jan O A De Kerpel;Ulf Ryde;Mats H M Olsson

  • Electronic Structure of Selected {FeNO}7 Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study

    Mariusz Radoń;Ewa Broclawik;Kristine Pierloot

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

    Steven Vancoillie;Hailiang Zhao;Mariusz Radoń;Kristine Pierloot

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

    Kristine Pierloot;Quan Manh Phung;Alex Domingo

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

    Kristine Pierloot;Els van Besien

  • Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach.

    Quan Manh Phung;Milica Feldt;Jeremy N. Harvey;Kristine Pierloot

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

    Steven Vancoillie;Hailiang Zhao;Van Tan Tran;Marc F A Hendrickx

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