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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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Contributions of Nearly-Degenerate States to the Photoelectron Spectra of the Vanadium Dicarbide Anion

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (47), p.9465-9475

2016

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Assignment of the Photoelectron Spectra of FeS3 – by Density Functional Theory, CASPT2, and RCCSD(T) Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-12, Vol.115 (47), p.13956-13964

2011

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A New Interpretation of the Photoelectron Spectra of CrC2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-07, Vol.117 (27), p.5613-5619

2013

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Effect of the Metal Environment on the Ferromagnetic Interaction in the Co−NC−W Pairs of Octacyanotungstate(V)−Cobalt(II) Three-Dimensional Networks

Inorganic chemistry, 2007-04, Vol.46 (7), p.2682-2690

2007

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A New Proposal for the Ground State of the FeO− Cluster in the Gas Phase and for the Assignment of Its Photoelectron Spectra

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-07, Vol.113 (30), p.8746-8753

2009

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Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

Journal of chemical theory and computation, 2008-04, Vol.4 (4), p.586-594

2008

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Ground and Low-Lying Excited States of NbC3 –/0 Clusters: Assignment of the Anion Photoelectron Spectra from Multiconfigurational Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-09, Vol.123 (38), p.8265-8273

2019

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1,3-Cycloaddition of Ozone to Ethylene, Benzene, and Phenol: A Comparative ab Initio Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-09, Vol.107 (38), p.7574-7580

2003

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A CASPT2 Study of the Electronic Spectrum of Hexacyanoosmate(III)

Inorganic chemistry, 2007-09, Vol.46 (19), p.8032-8037

2007

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Electronic Structure of the [MNH2]+ (M = Sc−Cu) Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-11, Vol.110 (46), p.12629-12635

2006

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Description of the geometric and electronic structures responsible for the photoelectron spectrum of FeO4(-)

The Journal of chemical physics, 2011-09, Vol.135 (9), p.094505-094505

2011

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Elucidating the Electronic Structures of the Ground States of the VO2(-/0) Clusters: Synergism between Computation and Experiment

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.4037-4044

2014

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On the Electronic and Geometric Structures of FeO2 –/0 and the Assignment of the Anion Photoelectron Spectrum

Journal of chemical theory and computation, 2012-09, Vol.8 (9), p.3089-3096

2012

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Geometric and Electronic Structures for MnS2 –/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06

2015

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Molecular Structures for FeS4 –/0 As Determined from an ab Initio Study of the Anion Photoelectron Spectra

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (15), p.3227-3234

2013

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A CASPT2 Description of the Electronic Structures of FeO3 −/0 in Relevance to the Anion Photoelectron Spectrum

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.310-319

2011

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Magnetic Anisotropy of [Mo(CN)7]4- Anions and Fragments of Cyano-Bridged Magnetic Networks

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-08, Vol.109 (32), p.7251-7257

2005

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[Mo2(CN)11]:5- A Detailed Description of Ligand-Field Spectra and Magnetic Properties by First-Principles Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-10, Vol.109 (39), p.8857-8864

2005

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Ground and Low-Lying Excited States of NbC 3 –/0 Clusters: Assignment of the Anion Photoelectron Spectra from Multiconfigurational Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-09, Vol.123 (38), p.8265-8273

2019

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Molecular structures for FeS4(-/0) as determined from an ab initio study of the anion photoelectron spectra

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (15), p.3227-3234

2013

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Assignment of the Photoelectron Spectra of FeS 3 – by Density Functional Theory, CASPT2, and RCCSD(T) Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-12, Vol.115 (47), p.13956-13964

2011

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Geometric and Electronic Structures for MnS2(-/0) Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06, Vol.119 (22), p.5626-5633

2015

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Molecular and electronic structures of the NbC2−/0 clusters through the assignment of the anion photoelectron spectra by quantum chemical calculations

Chemical physics letters, 2014-08, Vol.609, p.98-103

2014

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Geometric and Electronic Structures for MnS 2 –/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06, Vol.119 (22), p.5626-5633

2015

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

Contributions of Nearly-Degenerate States to the Photoelectron Spectra of the Vanadium Dicarbide Anion

Assignment of the Photoelectron Spectra of FeS3 – by Density Functional Theory, CASPT2, and RCCSD(T) Calculations

A New Interpretation of the Photoelectron Spectra of CrC2

Effect of the Metal Environment on the Ferromagnetic Interaction in the Co−NC−W Pairs of Octacyanotungstate(V)−Cobalt(II) Three-Dimensional Networks

A New Proposal for the Ground State of the FeO− Cluster in the Gas Phase and for the Assignment of Its Photoelectron Spectra

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

Ground and Low-Lying Excited States of NbC3 –/0 Clusters: Assignment of the Anion Photoelectron Spectra from Multiconfigurational Calculations

1,3-Cycloaddition of Ozone to Ethylene, Benzene, and Phenol: A Comparative ab Initio Study

A CASPT2 Study of the Electronic Spectrum of Hexacyanoosmate(III)

Electronic Structure of the [MNH2]+ (M = Sc−Cu) Complexes

Description of the geometric and electronic structures responsible for the photoelectron spectrum of FeO4(-)

Elucidating the Electronic Structures of the Ground States of the VO2(-/0) Clusters: Synergism between Computation and Experiment

On the Electronic and Geometric Structures of FeO2 –/0 and the Assignment of the Anion Photoelectron Spectrum

Geometric and Electronic Structures for MnS2 –/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

Molecular Structures for FeS4 –/0 As Determined from an ab Initio Study of the Anion Photoelectron Spectra

A CASPT2 Description of the Electronic Structures of FeO3 −/0 in Relevance to the Anion Photoelectron Spectrum

Magnetic Anisotropy of [Mo(CN)7]4- Anions and Fragments of Cyano-Bridged Magnetic Networks

[Mo2(CN)11]:5- A Detailed Description of Ligand-Field Spectra and Magnetic Properties by First-Principles Calculations

Ground and Low-Lying Excited States of NbC 3 –/0 Clusters: Assignment of the Anion Photoelectron Spectra from Multiconfigurational Calculations

Molecular structures for FeS4(-/0) as determined from an ab initio study of the anion photoelectron spectra

Assignment of the Photoelectron Spectra of FeS 3 – by Density Functional Theory, CASPT2, and RCCSD(T) Calculations

Geometric and Electronic Structures for MnS2(-/0) Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

Molecular and electronic structures of the NbC2−/0 clusters through the assignment of the anion photoelectron spectra by quantum chemical calculations

Geometric and Electronic Structures for MnS 2 –/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

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