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Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory

The Journal of chemical physics, 2019-08, Vol.151 (7), p.074107-074107

2019

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Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

The Journal of chemical physics, 2021-05, Vol.154 (20), p.204110-204110

2021

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Fast vibrational analysis of molecular systems

Journal of computational chemistry, 2024-06

2024

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CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.6891-6932

2023

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Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.4712-4732

2021

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Fundamental Role of Fock Exchange in Relativistic Density Functional Theory

The journal of physical chemistry letters, 2019-07, Vol.10 (13), p.3580-3585

2019

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Retraction: “Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories” [J. Chem. Phys. 151, 074108 (2019)]

The Journal of chemical physics, 2021-04, Vol.154 (15), p.159901-159901

2021

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Perturbation Theory Treatment of Spin–Orbit Coupling. III: Coupled Perturbed Method for Solids

Journal of chemical theory and computation, 2023-03, Vol.19 (6), p.1853-1863

2023

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Mid- and Far-Infrared Marker Bands of the Metal Coordination Sites of the Histidine Side Chains in the Protein Cu,Zn-Superoxide Dismutase

European journal of inorganic chemistry, 2014-09, Vol.2014 (27), p.4650-4659

2014

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Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

The Journal of chemical physics, 2019-08, Vol.151 (7), p.074108-074108

2019

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Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.4697-4711

2021

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Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects

Physical review. B, 2020-06, Vol.101 (23), p.1, Article 235142

2020

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Profiling the Active Site of a Copper Enzyme through Its Far-Infrared Fingerprint

Angewandte Chemie (International ed.), 2011-08, Vol.50 (35), p.8062-8066

International ed. in English, 2011

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Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems

The Journal of chemical physics, 2013-09, Vol.139 (11), p.114502-114502

2013

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Structural relaxation of materials with spin-orbit coupling: Analytical forces in spin-current DFT

Physical review. B, 2023-10, Vol.108 (13), Article 134108

2023

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Adiabatic connection in spin-current density functional theory

Physical review. B, 2020-12, Vol.102 (23), p.1, Article 235118

2020

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Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

The journal of physical chemistry. B, 2010-12, Vol.114 (48), p.15913-15924

2010

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The vibrational structure of the oxygen K-shell spectra in acenaphthenequinones: an ab initio study

The Journal of chemical physics, 2012-07, Vol.137 (1), p.014314-014314

2012

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Electronic excitation of gaseous acetic acid studied by K-shell electron energy loss spectroscopy and ab initio calculations

International journal of mass spectrometry, 2008-11, Vol.277 (1-3), p.70-78

2008

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An Investigation of the Accuracy of Different DFT Functionals on the Water Exchange Reaction in Hydrated Uranyl(VI) in the Ground State and the First Excited State

Journal of chemical theory and computation, 2008-04, Vol.4 (4), p.569-577

2008

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Vibrational Modeling of Copper−Histamine Complexes: Metal−Ligand IR Modes Investigation

The journal of physical chemistry. B, 2009-11, Vol.113 (45), p.15119-15127

2009

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Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account impurity induced distortions: the example of Y2O3:Bi(3+)

The Journal of chemical physics, 2009-11, Vol.131 (19), p.194501-194501

2009

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The K-shell spectra of tetrahydrofuran studied by electron energy loss spectroscopy and ab initio calculations

Chemical physics letters, 2010-07, Vol.495, p.27-32

2010

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Hydrogen bond network fluctuations in small (H2O)n clusters (n=8–12–24)

The Journal of chemical physics, 1999-09, Vol.111 (11), p.5081-5090

1999

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Profiling the Active Site of a Copper Enzyme through Its Far‐Infrared Fingerprint

Angewandte Chemie, 2011-08, Vol.123 (35), p.8212-8216

2011

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Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory

Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

Fast vibrational analysis of molecular systems

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method

Fundamental Role of Fock Exchange in Relativistic Density Functional Theory

Retraction: “Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories” [J. Chem. Phys. 151, 074108 (2019)]

Perturbation Theory Treatment of Spin–Orbit Coupling. III: Coupled Perturbed Method for Solids

Mid- and Far-Infrared Marker Bands of the Metal Coordination Sites of the Histidine Side Chains in the Protein Cu,Zn-Superoxide Dismutase

Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation

Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects

Profiling the Active Site of a Copper Enzyme through Its Far-Infrared Fingerprint

Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems

Structural relaxation of materials with spin-orbit coupling: Analytical forces in spin-current DFT

Adiabatic connection in spin-current density functional theory

Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

The vibrational structure of the oxygen K-shell spectra in acenaphthenequinones: an ab initio study

Electronic excitation of gaseous acetic acid studied by K-shell electron energy loss spectroscopy and ab initio calculations

An Investigation of the Accuracy of Different DFT Functionals on the Water Exchange Reaction in Hydrated Uranyl(VI) in the Ground State and the First Excited State

Vibrational Modeling of Copper−Histamine Complexes: Metal−Ligand IR Modes Investigation

Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account impurity induced distortions: the example of Y2O3:Bi(3+)

The K-shell spectra of tetrahydrofuran studied by electron energy loss spectroscopy and ab initio calculations

Hydrogen bond network fluctuations in small (H2O)n clusters (n=8–12–24)

Profiling the Active Site of a Copper Enzyme through Its Far‐Infrared Fingerprint

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