K
Kristine Pierloot
Researcher at Katholieke Universiteit Leuven
Publications - 161
Citations - 8522
Kristine Pierloot is an academic researcher from Katholieke Universiteit Leuven. The author has contributed to research in topics: Ab initio & Density functional theory. The author has an hindex of 46, co-authored 161 publications receiving 7428 citations. Previous affiliations of Kristine Pierloot include Catholic University of Leuven & Academy of Sciences of the Czech Republic.
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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
TL;DR: A contract basis set for second row atoms using the Atomic Natural Orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging, was constructed by averaging over several atomic states, positive and negative ions, and atoms in an external electric field as discussed by the authors.
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OpenMolcas : From Source Code to Insight
Ignacio Fdez. Galván,Morgane Vacher,Ali Alavi,Celestino Angeli,Francesco Aquilante,Jochen Autschbach,Jie J. Bao,Sergey I. Bokarev,Nikolay A. Bogdanov,Rebecca K. Carlson,Liviu F. Chibotaru,Joel Creutzberg,Joel Creutzberg,Nikesh S. Dattani,Mickaël G. Delcey,Sijia S. Dong,Andreas Dreuw,Leon Freitag,Luis Manuel Frutos,Laura Gagliardi,Frédéric Gendron,Angelo Giussani,Angelo Giussani,Leticia González,Gilbert Grell,Meiyuan Guo,Chad E. Hoyer,Marcus Johansson,Sebastian Keller,Stefan Knecht,Goran Kovačević,Erik Källman,Giovanni Li Manni,Marcus Lundberg,Yingjin Ma,Sebastian Mai,João Pedro Malhado,Per-Åke Malmqvist,Philipp Marquetand,Stefanie A. Mewes,Stefanie A. Mewes,Jesper Norell,Massimo Olivucci,Massimo Olivucci,Massimo Olivucci,Markus Oppel,Quan Manh Phung,Kristine Pierloot,Felix Plasser,Markus Reiher,Andrew M. Sand,Igor Schapiro,Prachi Sharma,Christopher J. Stein,Lasse Kragh Sørensen,Donald G. Truhlar,Mihkel Ugandi,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Oskar Weser,Tomasz Adam Wesolowski,Per-Olof Widmark,Sebastian Wouters,Alexander Zech,J. Patrick Zobel,Roland Lindh +67 more
TL;DR: The OpenMolcas environment is described and features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties are described.
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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: IV. Medium size basis sets for the atoms H-Kr
TL;DR: In this article, the authors presented a balanced sequence of basis sets suitable for larger systems, where economy in basis set size is of importance, which yield excellent results for properties of molecules such as bond-strengths and-lengths, vibrational frequencies, and good results for valence spectra, ionization potentials and electron affinities of the atoms.
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The restricted active space followed by second-order perturbation theory method : Theory and application to the study of CUO2 and CU2O2 systems
P.-Å. Malmqvist,Kristine Pierloot,Abdul Rehaman Moughal Shahi,Christopher J. Cramer,Laura Gagliardi +4 more
TL;DR: A multireference second-order perturbation theory using a restricted active space self-consistent field wave function as reference (RASPT2/RASSCF) is described, and applications of the theory to the electronic structure of complexes involved in the activation of molecular oxygen by mono- and binuclear copper complexes are presented.
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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,Lars H. Böttger,Liviu Ungur,Liviu Ungur,Kristine Pierloot,Robert A. Schoonheydt,Bert F. Sels,Edward I. Solomon,Edward I. Solomon +12 more
TL;DR: A site-selective spectroscopic method regularly used in bioinorganic chemistry can overcome the challenges faced in probing reactive species of iron-containing zeolites, and suggests that using matrix constraints to activate metal sites for function might be a useful way to tune the activity of heterogeneous catalysts.