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

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4352-4361

2016

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

Chemistry : a European journal, 2019-09, Vol.25 (54), p.12491-12496

2019

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

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (25), p.17009-17019

2018

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

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2446-2455

2018

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

Inorganic chemistry, 2020-08, Vol.59 (16), p.11493-11502

2020

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Relative energy of the high- ( T 2 g 5 ) and low- ( A 1 g 1 ) spin states of the ferrous complexes [ Fe ( L ) ( N H S 4 ) ] : CASPT2 versus density functional theory

The Journal of chemical physics, 2008-01, Vol.128 (3), p.034104-034104-11

2008

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

Nature (London), 2016-08, Vol.536 (7616), p.317-321

2016

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

Chemistry : a European journal, 2018-04, Vol.24 (20), p.5183-5190

2018

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Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods

Inorganic chemistry, 2018-12, Vol.57 (24), p.15289-15298

2018

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

Journal of chemical theory and computation, 2010-02, Vol.6 (2), p.576-582

2010

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

Molecular physics, 2003-07, Vol.101 (13), p.2083-2094

PIERLOOT, KRISTINE

2003

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

Journal of chemical theory and computation, 2011-01, Vol.7 (1), p.153-168

2011

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Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity

Inorganic chemistry, 2016-06, Vol.55 (11), p.5168-5179

2016

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Electronic structure and spectrum of UO22+ and UO2Cl42

The Journal of chemical physics, 2005-11, Vol.123 (20)

2005

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

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.477-489

2019

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Catalytic Reductive Aminolysis of Reducing Sugars: Elucidation of Reaction Mechanism

ACS catalysis, 2018-05, Vol.8 (5), p.4201-4212

2018

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

Inorganic chemistry, 2018-12, Vol.57 (23), p.14603-14616

2018

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A Mechanistic Study of the Spontaneous Hydrolysis of Glycylserine as the Simplest Model for Protein Self-Cleavage

Chemistry : a European journal, 2014-01, Vol.20 (2), p.456-466

2014

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Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2)

Chemphyschem, 2007-08, Vol.8 (12), p.1803-1815

2007

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Reaction mechanisms for atomic layer deposition of aluminum oxide on semiconductor substrates

Journal of vacuum science & technology. A, Vacuum, surfaces, and films, 2012-01, Vol.30 (1), p.01A127-01A127-10

2012

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

Inorganic chemistry, 2012-04, Vol.51 (7), p.4002-4006

2012

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Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases

The journal of physical chemistry. B, 2010-06, Vol.114 (22), p.7692-7702

2010

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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

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.537-553

2017

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Binding of CO, NO, and O 2 to Heme by Density Functional and Multireference ab Initio Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (46), p.11824-11832

2008

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

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

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

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

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

Modern quantum chemistry with [Open]Molcas

Relative energy of the high- ( T 2 g 5 ) and low- ( A 1 g 1 ) spin states of the ferrous complexes [ Fe ( L ) ( N H S 4 ) ] : CASPT2 versus density functional theory

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

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

Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods

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

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

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

Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity

Electronic structure and spectrum of UO22+ and UO2Cl42

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

Catalytic Reductive Aminolysis of Reducing Sugars: Elucidation of Reaction Mechanism

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

A Mechanistic Study of the Spontaneous Hydrolysis of Glycylserine as the Simplest Model for Protein Self-Cleavage

Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2)

Reaction mechanisms for atomic layer deposition of aluminum oxide on semiconductor substrates

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

Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases

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

Binding of CO, NO, and O 2 to Heme by Density Functional and Multireference ab Initio Calculations

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