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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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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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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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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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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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Fourteen-Electron Ring Model and the Anomalous Magnetic Circular Dichroism of meso-Triarylsubporphyrins

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-04, Vol.116 (15), p.3960-3967

2012

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Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies

Theoretical chemistry accounts, 2012-07, Vol.131 (7), Article 1238

2012

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Copper Corroles: the Question of Noninnocence

Inorganic chemistry, 2010-11, Vol.49 (22), p.10316-10329

2010

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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Journal of computational chemistry, 2016-02, Vol.37 (5), p.506-541

2016

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Multiconfigurational g Tensor Calculations as a Probe for the Covalency of the Copper−Ligand Bonds in Copper(II) Complexes: [CuCl4]2-, [Cu(NH3)4]2+, and Plastocyanin

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-05, Vol.112 (17), p.4011-4019

2008

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Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1647-1655

2016

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

Journal of chemical theory and computation, 2012-03, Vol.8 (3), p.883-892

2012

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

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.3961-3977

2011

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

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3681-3688

2014

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

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (17), p.7927-7938

2014

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Theoretical Modelling of Photoswitching of Hyperpolarisabilities in Ruthenium Complexes

Chemistry : a European journal, 2013-11, Vol.19 (47), p.15955-15963

2013

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A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex

Theoretical chemistry accounts, 2009-10, Vol.124 (3-4), p.251-259

2009

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Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-05, Vol.113 (21), p.6149-6157

2009

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Electronic Spectra of N‑Heterocyclic Pentacyanoferrate(II) Complexes in Different Solvents, Studied by Multiconfigurational Perturbation Theory

Inorganic chemistry, 2013-09, Vol.52 (18), p.10653-10663

2013

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Atomic Layer Deposition of Ruthenium on a Titanium Nitride Surface: A Density Functional Theory Study

Journal of physical chemistry. C, 2013-09, Vol.117 (38), p.19442-19453

2013

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Parallelization of a multiconfigurational perturbation theory

Journal of computational chemistry, 2013-08, Vol.34 (22), p.1937-1948

2013

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Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenaseElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp00253a

2014-04

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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

The Journal of chemical physics, 2006-09, Vol.125 (12), p.124303-124303

2006

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Relative energy of the high- ( T 2 g 5 ) and low- ( A 1 g 1 ) spin statesof [ Fe ( H 2 O ) 6 ] 2 + , [ Fe ( N H 3 ) 6 ] 2 + , and [ Fe ( bpy ) 3 ] 2 + : CASPT2versus density functional theory

The Journal of chemical physics, 2006-09, Vol.125 (12), p.124303-124303-9

2006

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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table: Molcas 8

Journal of computational chemistry, 2015-11, Vol.37 (5)

2015

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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

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

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

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

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

Fourteen-Electron Ring Model and the Anomalous Magnetic Circular Dichroism of meso-Triarylsubporphyrins

Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies

Copper Corroles: the Question of Noninnocence

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Multiconfigurational g Tensor Calculations as a Probe for the Covalency of the Copper−Ligand Bonds in Copper(II) Complexes: [CuCl4]2-, [Cu(NH3)4]2+, and Plastocyanin

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

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

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

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

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

Theoretical Modelling of Photoswitching of Hyperpolarisabilities in Ruthenium Complexes

A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex

Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations

Electronic Spectra of N‑Heterocyclic Pentacyanoferrate(II) Complexes in Different Solvents, Studied by Multiconfigurational Perturbation Theory

Atomic Layer Deposition of Ruthenium on a Titanium Nitride Surface: A Density Functional Theory Study

Parallelization of a multiconfigurational perturbation theory

Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenaseElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp00253a

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- ( T 2 g 5 ) and low- ( A 1 g 1 ) spin statesof [ Fe ( H 2 O ) 6 ] 2 + , [ Fe ( N H 3 ) 6 ] 2 + , and [ Fe ( bpy ) 3 ] 2 + : CASPT2versus density functional theory

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table: Molcas 8

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