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A Unified Perspective on the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction between Phenol and Radicals

Journal of the American Chemical Society, 2008-06, Vol.130 (22), p.7000-7010

2008

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Benchmark Ab Initio Calculations of the Barrier Height and Transition-State Geometry for Hydrogen Abstraction from a Phenolic Antioxidant by a Peroxy Radical and Its Use to Assess the Performance of Density Functionals

The journal of physical chemistry letters, 2012-10, Vol.3 (19), p.2834-2839

2012

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Influence of smoking heating up tobacco products and e-cigarettes on the microbiota of dental plaque

Polski merkuriusz lekarski, 2022-02, Vol.50 (295), p.16

2022

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Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions

The Journal of chemical physics, 2010-02, Vol.132 (8), p.084109-084109-6

2010

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Optimizing the Performance of the Multiconfiguration Molecular Mechanics Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-12, Vol.110 (50), p.13530-13536

2006

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Non-Hermitian Multiconfiguration Molecular Mechanics

Journal of chemical theory and computation, 2009-06, Vol.5 (6), p.1454-1461

2009

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Metal-organic charge transfer can produce biradical states and is mediated by conical intersections

Proceedings of the National Academy of Sciences - PNAS, 2010-11, Vol.107 (45), p.19139-19145

2010

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Multireference Model Chemistries for Thermochemical Kinetics

Journal of chemical theory and computation, 2008-08, Vol.4 (8), p.1208-1219

2008

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How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?

The journal of physical chemistry. B, 2005-10, Vol.109 (41), p.19046-19051

2005

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Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-05, Vol.113 (19), p.5786-5799

2009

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Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: The importance of internal hydrogen bonding at the transition state

The Journal of chemical physics, 2010-07, Vol.133 (2), p.021102-021102-4

2010

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Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-Like Ridge of Avoided Crossings

The journal of physical chemistry letters, 2013-02, Vol.4 (3), p.422-425

2013

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Efficient global representations of potential energy functions:Trajectory calculations of bimolecular gas-phase reactionsby multiconfiguration molecular mechanics

The Journal of chemical physics, 2009-01, Vol.130 (2), p.024105-024105-15

2009

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Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics

The Journal of chemical physics, 2009-01, Vol.130 (2), p.024105-024105

2009

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Reactions of Hydrogen Atom with Hydrogen Peroxide

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-12, Vol.111 (51), p.13554-13566

2007

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Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations

Journal of chemical theory and computation, 2006-09, Vol.2 (5), p.1237-1254

2006

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Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics

Journal of chemical theory and computation, 2007-05, Vol.3 (3), p.938-948

2007

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Theoretical Study on the Group 2 Atoms + N2O Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-07, Vol.109 (27), p.6099-6103

2005

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Oxidation of Alkali-Metal Atoms with Nitrous Oxide: Molecular Mechanisms from First Principles Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-02, Vol.108 (7), p.1268-1274

2004

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Theoretical Study on the Group 2 Atoms + N 2 O Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-07, Vol.109 (27), p.6099-6103

2005

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Analysis of investment climate in Ukraine and ways of its improvement Анализ инвестиционного климата в Украине и пути его совершенствования

Bìznes ìnform (Multilingual ed.), 2013-03 (3), p.122-125

2013

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Protonation of Gaseous Halogenated Phenols and Anisoles and Its Interpretation Using DFT-Based Local Reactivity Indices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-09, Vol.105 (38), p.8709-8717

2001

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Key properties of monohalogen substituted phenols: interpretation in terms of the electron localization function

Molecular physics, 2002-06, Vol.100 (11), p.1659-1675

2002

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Theoretical vibrational analysis of monohalogenated phenols

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2002-07, Vol.58 (9), p.1951-1969

2002

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Theoretical study of the molecular mechanism of the [formula omitted] reaction

Chemical physics letters, 2002, Vol.363 (5), p.550-558

2002

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A Unified Perspective on the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction between Phenol and Radicals

Benchmark Ab Initio Calculations of the Barrier Height and Transition-State Geometry for Hydrogen Abstraction from a Phenolic Antioxidant by a Peroxy Radical and Its Use to Assess the Performance of Density Functionals

Influence of smoking heating up tobacco products and e-cigarettes on the microbiota of dental plaque

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions

Optimizing the Performance of the Multiconfiguration Molecular Mechanics Method

Non-Hermitian Multiconfiguration Molecular Mechanics

Metal-organic charge transfer can produce biradical states and is mediated by conical intersections

Multireference Model Chemistries for Thermochemical Kinetics

How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: The importance of internal hydrogen bonding at the transition state

Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-Like Ridge of Avoided Crossings

Efficient global representations of potential energy functions:Trajectory calculations of bimolecular gas-phase reactionsby multiconfiguration molecular mechanics

Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics

Reactions of Hydrogen Atom with Hydrogen Peroxide

Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations

Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics

Theoretical Study on the Group 2 Atoms + N2O Reactions

Oxidation of Alkali-Metal Atoms with Nitrous Oxide: Molecular Mechanisms from First Principles Calculations

Theoretical Study on the Group 2 Atoms + N 2 O Reactions

Analysis of investment climate in Ukraine and ways of its improvement Анализ инвестиционного климата в Украине и пути его совершенствования

Protonation of Gaseous Halogenated Phenols and Anisoles and Its Interpretation Using DFT-Based Local Reactivity Indices

Key properties of monohalogen substituted phenols: interpretation in terms of the electron localization function

Theoretical vibrational analysis of monohalogenated phenols

Theoretical study of the molecular mechanism of the [formula omitted] reaction

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