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Density functional theory: Foundations reviewed

Physics reports, 2014-11, Vol.544 (2), p.123-239

2014

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Theoretical Study of the CH···O Interaction in Fluoromethanes·H2O and Chloromethanes·H2O Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-07, Vol.105 (29), p.7118-7125

2001

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On the Existence of HeHe Bond in the Endohedral Fullerene Hе2@C60

Journal of computational chemistry, 2018-07, Vol.39 (18), p.1090-1102

2018

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He2@C60: Thoughts of the concept of a molecule and of the concept of a bond in quantum chemistry

International journal of quantum chemistry, 2015-07, Vol.115 (14), p.859-867

2015

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Formation of dimers of light noble atoms under encapsulation within fullerene’s voids

Nanoscale research letters, 2015-04, Vol.10 (1), p.185-185, Article 185

2015

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On the Existence of HeHe Bond in the Endohedral Fullerene Hе 2 @C 60

Journal of computational chemistry, 2018-07, Vol.39 (18), p.1090-1102

2018

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On blue shifts of C–H stretching modes of dimethyl ether in hydrogen- and halogen-bonded complexes

Chemical physics letters, 2006-11, Vol.431 (4), p.428-433

2006

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Structural, Energetic, and Spectroscopic Features of Lower Energy Complexes of Superoxide Hydrates O2 -(H2O)1-4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-04, Vol.109 (13), p.3052-3059

2005

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Blue-Shifted A−H Stretching Modes and Cooperative Hydrogen Bonding. 1. Complexes of Substituted Formaldehyde with Cyclic Hydrogen Fluoride and Water Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-08, Vol.111 (33), p.8177-8187

2007

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On the Intramolecular Origin of the Blue Shift of A−H Stretching Frequencies: Triatomic Hydrides HAX

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (17), p.5217-5223

2009

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Blue-Shifted Hydrogen-Bonded Complexes CF3H−(HF)1 ≤ n ≤ 3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-11, Vol.107 (45), p.9724-9729

2003

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Strongly Blue-Shifted C−H Stretches: Interaction of Formaldehyde with Hydrogen Fluoride Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-10, Vol.109 (39), p.8930-8937

2005

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Ab Initio Study of Lower Energy Phenol−Water1 ≤ n ≤ 4 Complexes: Interpretation of Two Distinct Infrared Patterns in Spectra of Phenol−Water Tetramer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-02, Vol.106 (5), p.731-742

2002

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Methyl Formate and Its Mono and Difluoro Derivatives: Conformational Manifolds, Basicity, and Interaction with HF Theoretical Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12586-12601

2011

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Bonding Rearrangements of Hydrogen-Bonded Complexes Involving Alkynes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-03, Vol.112 (9), p.1940-1945

2008

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Theoretical Study of the CH···X- Interaction of Fluoromethanes and Chloromethanes with Fluoride, Chloride, and Hydroxide Anions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-07, Vol.106 (29), p.6832-6838

2002

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On Generalized Mulliken−Hush Approach of Electronic Transfer: Inclusion of Non-Zero Off-Diagonal Diabatic Dipole Moment

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-06, Vol.103 (22), p.4368-4370

Kryachko, Eugene S

1999

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Theoretical Study of Tautomeric Forms of Uracil. 1. Relative Order of Stabilities and Their Relation to Proton Affinities and Deprotonation Enthalpies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-03, Vol.105 (8), p.1288-1295

2001

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Theoretical Study of Uracil Tautomers. 2. Interaction with Water

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-03, Vol.105 (10), p.1934-1943

2001

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Solitons in Molecular Systems

1, 1985

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Hydrogen Bonding between Phenol and Acetonitrile

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-04, Vol.106 (16), p.4267-4271

2002

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Hydrogen Bonding to π-Systems of Indole and 1-Methylindole: Is There Any OH···Phenyl Bond?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-09, Vol.109 (35), p.8028-8034

2005

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The Fate of Dicationic States in Molecular Clusters of Benzene and Related Compounds

Journal of the American Chemical Society, 2005-12, Vol.127 (48), p.16824-16834

2005

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Low Energy Barrier Proton Transfer in Protonated Benzene−Water Complex

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-01, Vol.105 (1), p.153-155

2001

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Theoretical Study of the CH4·(H2O)2 and CH4. H5O2 + Complexes. Three-Hydrogen-Atoms Interaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-09, Vol.107 (38), p.7546-7551

2003

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Density functional theory: Foundations reviewed

Theoretical Study of the CH···O Interaction in Fluoromethanes·H2O and Chloromethanes·H2O Complexes

On the Existence of HeHe Bond in the Endohedral Fullerene Hе2@C60

He2@C60: Thoughts of the concept of a molecule and of the concept of a bond in quantum chemistry

Formation of dimers of light noble atoms under encapsulation within fullerene’s voids

On the Existence of HeHe Bond in the Endohedral Fullerene Hе 2 @C 60

On blue shifts of C–H stretching modes of dimethyl ether in hydrogen- and halogen-bonded complexes

Structural, Energetic, and Spectroscopic Features of Lower Energy Complexes of Superoxide Hydrates O2 -(H2O)1-4

Blue-Shifted A−H Stretching Modes and Cooperative Hydrogen Bonding. 1. Complexes of Substituted Formaldehyde with Cyclic Hydrogen Fluoride and Water Clusters

On the Intramolecular Origin of the Blue Shift of A−H Stretching Frequencies: Triatomic Hydrides HAX

Blue-Shifted Hydrogen-Bonded Complexes CF3H−(HF)1 ≤ n ≤ 3

Strongly Blue-Shifted C−H Stretches: Interaction of Formaldehyde with Hydrogen Fluoride Clusters

Ab Initio Study of Lower Energy Phenol−Water1 ≤ n ≤ 4 Complexes: Interpretation of Two Distinct Infrared Patterns in Spectra of Phenol−Water Tetramer

Methyl Formate and Its Mono and Difluoro Derivatives: Conformational Manifolds, Basicity, and Interaction with HF Theoretical Investigation

Bonding Rearrangements of Hydrogen-Bonded Complexes Involving Alkynes

Theoretical Study of the CH···X- Interaction of Fluoromethanes and Chloromethanes with Fluoride, Chloride, and Hydroxide Anions

On Generalized Mulliken−Hush Approach of Electronic Transfer: Inclusion of Non-Zero Off-Diagonal Diabatic Dipole Moment

Theoretical Study of Tautomeric Forms of Uracil. 1. Relative Order of Stabilities and Their Relation to Proton Affinities and Deprotonation Enthalpies

Theoretical Study of Uracil Tautomers. 2. Interaction with Water

Solitons in Molecular Systems

Hydrogen Bonding between Phenol and Acetonitrile

Hydrogen Bonding to π-Systems of Indole and 1-Methylindole: Is There Any OH···Phenyl Bond?

The Fate of Dicationic States in Molecular Clusters of Benzene and Related Compounds

Low Energy Barrier Proton Transfer in Protonated Benzene−Water Complex

Theoretical Study of the CH4·(H2O)2 and CH4. H5O2 + Complexes. Three-Hydrogen-Atoms Interaction

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