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Advances in the synthesis, characterisation, and mechanistic understanding of active sites in Fe-zeolites for redox catalysts.

Max L Bols, Hannah M Rhoda, Benjamin E R Snyder, Edward I Solomon, Kristine Pierloot, Robert A Schoonheydt, Bert F Sels,

The recent research developments on the active sites in Fe-zeolites for redox catalysis are discussed. Building on the characterisation of the α-Fe/α-O active sites in the beta and chabazite zeolites, we demonstrate a bottom-up approach to successfully understand and develop Fe-zeolite catalysts. We use the room temperature benzene to phenol ... Read more >>

Dalton Trans (Dalton transactions (Cambridge, England : 2003))
[2020, 49(42):14749-14757]

Cited: 1 time

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

Dragan Conic, Kristine Pierloot, Tatjana N Parac-Vogt, Jeremy N Harvey,

Efficient and selective hydrolysis of inert peptide bonds is of paramount importance. MOF-808, a metal-organic framework based on Zr<sub>6</sub> nodes, can hydrolyze peptide bonds efficiently under biologically relevant conditions. However, the details of the catalyst structure and of the underlying catalytic reaction mechanism are challenging to establish. By means of ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(43):25136-25145]

Cited: 1 time

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Mechanism of the Highly Effective Peptide Bond Hydrolysis by MOF808 Catalyst Under Biologically Relevant Conditions

Dragan Conic, Kristine Pierloot, Tatjana Parac-Vogt, Jeremy Harvey,

Efficient and selective hydrolysis of inert peptide bonds is of paramount importance. MOF-808, a metal-organic framework based on Zr6 nodes, can hydrolyze peptide bonds efficiently under biologically relevant conditions. However, the details of the catalyst structure and of the underlying catalytic reaction mechanism are challenging to establish. By means of ... Read more >>

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

Kristine Pierloot, Quan Manh Phung, Abhik Ghosh,

An elaborate study with multireference second-order perturbation theory has been performed to elucidate the electronic structure and relative energy of three relevant states of FeNO corroles, namely the S = 0 ground state, the lowest S = 1 state, and the anion S = 1/2 state. On the basis of ... Read more >>

Inorg Chem (Inorganic chemistry)
[2020, 59(16):11493-11502]

Cited: 0 times

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Modern quantum chemistry with [Open]Molcas.

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin A Borin, Liviu F Chibotaru, Irene Conti, Luca De Vico, Mickaël Delcey, Ignacio Fdez Galván, Nicolas Ferré, Leon Freitag, Marco Garavelli, Xuejun Gong, Stefan Knecht, Ernst D Larsson, Roland Lindh, Marcus Lundberg, Per Åke Malmqvist, Artur Nenov, Jesper Norell, Michael Odelius, Massimo Olivucci, Thomas B Pedersen, Laura Pedraza-González, Quan M Phung, Kristine Pierloot, Markus Reiher, Igor Schapiro, Javier Segarra-Martí, Francesco Segatta, Luis Seijo, Saumik Sen, Dumitru-Claudiu Sergentu, Christopher J Stein, Liviu Ungur, Morgane Vacher, Alessio Valentini, Valera Veryazov,

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2020, 152(21):214117]

Cited: 6 times

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Chemical Mimics of Aspartate-Directed Proteases: Predictive and Strictly Specific Hydrolysis of a Globular Protein at Asp-X Sequence Promoted by Polyoxometalate Complexes Rationalized by a Combined Experimental and Theoretical Approach.

Hong Giang T Ly, Tzvetan T Mihaylov, Paul Proost, Kristine Pierloot, Jeremy N Harvey, Tatjana N Parac-Vogt,

Creating efficient and residue-directed artificial proteases is a challenging task due to the extreme inertness of the peptide bond, combined with the difficulty of achieving specific interactions between the catalysts and the protein side chains. Herein we report strictly site-selective hydrolysis of a multi-subunit globular protein, hemoglobin (Hb) from bovine ... Read more >>

Chemistry (Chemistry (Weinheim an der Bergstrasse, Germany))
[2019, 25(63):14370-14381]

Cited: 2 times

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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, Nike Dattani, Mickaël G Delcey, Sijia S Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, 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, Jesper Norell, 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 A Wesołowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J Patrick Zobel, Roland Lindh,

In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2019, 15(11):5925-5964]

Cited: 32 times

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

Quan Manh Phung, Kristine Pierloot,

Density functional theory (DFT) and an advanced ab initio technique based on density matrix renormalization group (DMRG-CASPT2) were employed to investigate a reactive N-bridged high-valent diiron-oxo species involved in H-abstraction reactions. We studied in detail two important doublet states, the ground state with two iron(IV) centers and a mixed valence ... Read more >>

Chemistry (Chemistry (Weinheim an der Bergstrasse, Germany))
[2019, 25(54):12491-12496]

Cited: 1 time

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OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie Bao, Sergey Bokarev, Nikolay Bogdanov, Rebecca Carlson, Liviu Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël Delcey, Sijia Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia Gonzalez, Gilbert Grell, Meiyuan Guo, Chad 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 Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew Sand, Igor Schapiro, Prachi Sharma, Christopher Stein, Lasse Kragh Sørensen, Donald Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz Wesołowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, Patrick Zobel, Roland Lindh,

In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new ... Read more >>

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

Milica Feldt, Quan Manh Phung, Kristine Pierloot, Ricardo A Mata, Jeremy N Harvey,

In a large variety of studies, the coupled-cluster method with singles, doubles, and perturbative triples (CCSD(T)) is used as a reference for benchmarking the performance of density functional theory (DFT) functionals. In the case of open-shell species, this theory can be applied in different forms depending on the restricted or ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2019, 15(2):922-937]

Cited: 6 times

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

Meiyuan Guo, Erik Källman, Rahul V Pinjari, Rafael C Couto, Lasse Kragh Sørensen, Roland Lindh, Kristine Pierloot, Marcus Lundberg,

The capability of the multiconfigurational restricted active space approach to identify electronic structure from spectral fingerprints is explored by applying it to iron L-edge X-ray absorption spectroscopy (XAS) of three heme systems that represent the limiting descriptions of iron in the Fe-O<sup>2</sup> bond, ferrous and ferric [Fe(P)(ImH)<sub>2</sub>]<sup>0/1+</sup> (P = porphine, ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2019, 15(1):477-489]

Cited: 4 times

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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, Julien Devos, Dieter Plessers, Hannah M Rhoda, Michiel Dusselier, Robert A Schoonheydt, Kristine Pierloot, Edward I Solomon, Bert F Sels,

The formation of single-site α-Fe in the CHA zeolite topology is demonstrated. The site is shown to be active in oxygen atom abstraction from N<sub>2</sub>O to form a highly reactive α-O, capable of methane activation at room temperature to form methanol. The methanol product can subsequently be desorbed by online ... Read more >>

J Am Chem Soc (Journal of the American Chemical Society)
[2018, 140(38):12021-12032]

Cited: 3 times

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Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods.

Geng Dong, Quan Manh Phung, Kristine Pierloot, Ulf Ryde,

[NiFe] hydrogenases catalyze the reversible conversion of molecular hydrogen to protons and electrons. This seemingly simple reaction has attracted much attention because of the prospective use of H<sub>2</sub> as a clean fuel. In this paper, we have studied the full reaction mechanism of this enzyme with various computational methods. Geometries ... Read more >>

Inorg Chem (Inorganic chemistry)
[2018, 57(24):15289-15298]

Cited: 1 time

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

Naheed Bibi, Eduardo Guimarães Ratier de Arruda, Alex Domingo, Aline Alves Oliveira, Carolina Galuppo, Quan Manh Phung, Naíma Mohammed Orra, Fanny Béron, Andrea Paesano, Kristine Pierloot, André Luiz Barboza Formiga,

The iron(II) complexes of two structural isomers of 2-(1 H-imidazol-2-yl)diazine reveal how ligand design can be a successful strategy to control the electronic and magnetic properties of complexes by fine-tuning their ligand field. The two isomers only differ in the position of a single diazinic nitrogen atom, having either a ... Read more >>

Inorg Chem (Inorganic chemistry)
[2018, 57(23):14603-14616]

Cited: 1 time

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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,

In previous work on the performance of multiconfigurational second-order perturbation theory (CASPT2) in describing spin state energetics in first-row transition metal systems [ Pierloot et al. J. Chem. Theory Comput. 2017 , 13 , 537 - 553 ], we showed that standard CASPT2 works well for valence correlation but does ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2018, 14(5):2446-2455]

Cited: 10 times

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Protein-Assisted Formation and Stabilization of Catalytically Active Polyoxometalate Species.

Laurens Vandebroek, Elke De Zitter, Hong Giang Thi Ly, Dragan Conić, Tzvetan Mihaylov, Annelies Sap, Paul Proost, Kristine Pierloot, Luc Van Meervelt, Tatjana N Parac-Vogt,

The effect of the protein environment on the formation and stabilization of an elusive catalytically active polyoxometalate (POM) species, K<sub>6</sub> [Hf(α<sub>2</sub> -P<sub>2</sub> W<sub>17</sub> O<sub>61</sub> )] (1), is reported. In the co-crystal of hen egg-white lysozyme (HEWL) with 1, the catalytically active monomeric species is observed, originating from the dimeric 1:2 ... Read more >>

Chemistry (Chemistry (Weinheim an der Bergstrasse, Germany))
[2018, :]

Cited: 7 times

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The dioxygen adducts of iron and manganese porphyrins: electronic structure and binding energy.

Quan Manh Phung, Kristine Pierloot,

In this paper, we present a thorough study of the electronic structures and binding energies of O2 to iron and manganese porphyrins (FeP and MnP), employing a state-of-the-art computational technique known as second-order perturbation theory based on density matrix renormalization group (DMRG-CASPT2). By investigating an extensive list of different binding ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2018, 20(25):17009-17019]

Cited: 1 time

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Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study.

Quan Manh Phung, Alex Domingo, Kristine Pierloot,

The structures and spin-state energetics of two di-iron(II) complexes based on thiadiazole and oxadiazole ligands in different crystals were studied by using density functional theory and second-order perturbation theory based on the density matrix renormalization group approach (DMRG-CASPT2). When taking into account all different contributions to the relative energy, our ... Read more >>

Chemistry (Chemistry (Weinheim an der Bergstrasse, Germany))
[2018, 24(20):5183-5190]

Cited: 4 times

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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, Robert A Schoonheydt, Bert F Sels, Kristine Pierloot,

α-Fe is the precursor of the reactive Fe<sup>IV</sup>═O core responsible for methane oxidation in Fe-containing zeolites. To get more insight into the nature and stability of α-Fe in different zeolites, the binding of Fe(II) at six-membered-ring cation exchange sites (6MR) in ZSM-5, zeolite beta, and ferrierite was investigated using DFT ... Read more >>

Inorg Chem (Inorganic chemistry)
[2017, 56(17):10681-10690]

Cited: 0 times

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

Geng Dong, Quan Manh Phung, Simon D Hallaert, Kristine Pierloot, Ulf Ryde,

[NiFe] hydrogenases catalyse the reversible conversion of molecular hydrogen to protons and electrons. This seemingly simple reaction has attracted much attention because of the prospective use of H<sub>2</sub> as a clean fuel. In this paper, we have studied how H<sub>2</sub> binds to the active site of this enzyme. Combined quantum ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2017, 19(16):10590-10601]

Cited: 10 times

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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 T Mihaylov, Hong Giang T Ly, Kristine Pierloot, Tatjana N Parac-Vogt,

Peptide bond hydrolysis of several peptides with a Gly-X sequence (X = Gly, Ala, Val, Leu, Ile, Phe) catalyzed by a dimeric Zr(IV)-substituted Keggin type polyoxometalate (POM), (Et2NH2)8[{α-PW11O39Zr(μ-OH)(H2O)}2]·7H2O (1), was studied by means of kinetic experiments and (1)H NMR spectroscopy. The observed rate of peptide bond hydrolysis was found to ... Read more >>

Inorg Chem (Inorganic chemistry)
[2016, 55(18):9316-9328]

Cited: 5 times

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

Kristine Pierloot, Kristine Pierloot, Quan Manh Phung, Alex Domingo,

This paper presents an in-depth study of the performance of multiconfigurational second-order perturbation theory (CASPT2, NEVPT2) in describing spin state energetics in first-row transition metal (TM) systems, including bare TM ions, TM ions in a field of point charges (TM/PC), and an extensive series of TM complexes, where the main ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2017, 13(2):537-553]

Cited: 21 times

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

Benjamin E R Snyder, Pieter Vanelderen, Max L Bols, Simon D Hallaert, Lars H Böttger, Liviu Ungur, Kristine Pierloot, Robert A Schoonheydt, Bert F Sels, Edward I Solomon,

An efficient catalytic process for converting methane into methanol could have far-reaching economic implications. Iron-containing zeolites (microporous aluminosilicate minerals) are noteworthy in this regard, having an outstanding ability to hydroxylate methane rapidly at room temperature to form methanol. Reactivity occurs at an extra-lattice active site called α-Fe(ii), which is activated ... Read more >>

Nature (Nature)
[2016, 536(7616):317-321]

Cited: 37 times

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

Thi Kim Nga Luong, Tzvetan T Mihaylov, Gregory Absillis, Pavletta Shestakova, Kristine Pierloot, Tatjana N Parac-Vogt,

Hydrolytic cleavage of 4-nitrophenyl phosphate (NPP), a commonly used DNA model substrate, was examined in the presence of series of lanthanide-substituted Keggin-type polyoxometalates (POMs) [Me<sub>2</sub>NH<sub>2</sub>]<sub>11</sub>[Ce<sup>III</sup>(PW<sub>11</sub>O<sub>39</sub>)<sub>2</sub>], [Me<sub>2</sub>NH<sub>2</sub>]<sub>10</sub>[Ce<sup>IV</sup>(PW<sub>11</sub>O<sub>39</sub>)<sub>2</sub>] (abbreviated as (Ce<sup>IV</sup>(PW<sub>11</sub>)<sub>2</sub>), and K<sub>4</sub>[EuPW<sub>11</sub>O<sub>39</sub>] by means of NMR and luminescence spectroscopies and density functional theory (DFT) calculations. Among the examined complexes, the Ce(IV)-substituted ... Read more >>

Inorg Chem (Inorganic chemistry)
[2016, 55(19):9898-9911]

Cited: 7 times

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

Gerard Alcover-Fortuny, Rosa Caballol, Kristine Pierloot, Coen de Graaf,

Electronic structure calculations have been performed on four different Mn corrole and corrolazine complexes to clarify the role of the imide axial ligand on the relative stability of the different spin states and the stabilization of the high-valent Mn ion in these complexes. Multiconfigurational perturbation theory energy calculations on the ... Read more >>

Inorg Chem (Inorganic chemistry)
[2016, 55(11):5274-5280]

Cited: 3 times

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