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The structure and IR signatures of the arginine-glutamate salt bridge. Insights from the classical MD simulations

The Journal of chemical physics, 2015-06, Vol.142 (21), p.215106-215106

2015

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Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions

Journal of computational chemistry, 2012-11, Vol.33 (29), p.2303-2309

2012

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Relationship between electron-phonon interaction and low-frequency Raman anisotropy in high-mobility organic semiconductors

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (28), p.18912-18918

2018

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Structural and spectroscopic features of proton hydrates in the crystalline state. Solid-state DFT study on HCl and triflic acid hydrates

Molecular physics, 2018-01, Vol.116 (2), p.251-262

2018

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Application of the Linearized MD Approach for Computing Equilibrium Solvation Free Energies of Charged and Dipolar Solutes in Polar Solvents

The journal of physical chemistry. B, 2002-12, Vol.106 (50), p.13078-13088

2002

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Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects

The Journal of chemical physics, 2003-10, Vol.119 (15), p.8024-8037

2003

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Molecular Simulations of Outersphere Reorganization Energies in Polar and Quadrupolar Solvents. The Case of Intramolecular Electron and Hole Transfer

The journal of physical chemistry. B, 2006-08, Vol.110 (30), p.14950-14955

2006

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QTAIM Study of Strong H-Bonds with the O−H···A Fragment (A = O, N) in Three-Dimensional Periodical Crystals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-02, Vol.111 (6), p.1155-1162

2007

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Theoretical study of hydrogen bonding and proton transfer in the ground and lowest excited singlet states of tropolone

The Journal of chemical physics, 1994-12, Vol.101 (11), p.9755-9765

1994

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DFT study of H-bonds in the peptide secondary structures: The backbone–side-chain and polar side-chains interactions

Journal of molecular structure, 2010-05, Vol.972 (1), p.11-15

2010

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The structure and vibrational spectra of proton hydrates: as a simplest stable ion

International reviews in physical chemistry, 2009-07, Vol.28 (3), p.407-434

2009

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Specific features of the extra strong intermolecular hydrogen bonds in crystals: Insights from the theoretical charge density analysis

Chemical physics letters, 2015-10, Vol.638, p.233-236

2015

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Computations of solvation free energies for polyatomic ions in water in terms of a combined molecular–continuum approach

The Journal of chemical physics, 2003-10, Vol.119 (15), p.8038-8046

2003

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Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents

Chemical physics, 2005-12, Vol.319 (1), p.4-15

2005

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Hydrogen bonds and O⋯O interactions in proton-ordered ices. DFT computations with periodic boundary conditions

Chemical physics letters, 2010-11, Vol.500 (4), p.272-276

2010

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Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of o-Hydroxyacetophenone

Journal of physical chemistry (1952), 1995, Vol.99 (2), p.642-649

1995

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Relationship between electron-phonon interaction and low-frequency Raman anisotropy in high-mobility organic semiconductorsElectronic supplementary information (ESI) available: Experimental and computational details, charge transport directions in crystalline TCNQ and F2-TCNQ, the impact of vibrations on charge transport, and the correlation between Raman anisotropy and its contribution to electron-phonon coupling. See DOI: 10.1039/c8cp03232g

2018-07

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Model study of the primary H/D isotope effects on the NMR chemical shift in strong hydrogen-bonded systems

Chemical physics, 1992-10, Vol.166 (3), p.311-316

Vener, M.V.

1992

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Formation of nanoaggregates in white phosphorus solutions

Doklady. Chemistry, 2009-11, Vol.429 (1), p.264-267

2009

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The applicability of the dimeric heterosynthon concept to molecules with equivalent binding sites. A DFT study of crystalline urea–H 2 O 2

RSC advances, 2015, Vol.5 (37), p.29601-29608

2015

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Proton tunnelling assisted by the intermolecular vibration excitation in solid state

Chemical physics, 1992-12, Vol.168 (1), p.29-40

1992

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QTAIM study of the closed-shell interactions in peptide secondary structures: A cluster treatment of oligo- and polyalanines

Chemical physics letters, 2007-06, Vol.440 (4), p.279-285

2007

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Model study of proton transfer in a H-bonded cluster with an A–H...B reaction complex. Introduction of an effective coordinate for the solvation shell

Chemical physics, 1998-07, Vol.233 (1), p.77-83

Vener, M.V.

1998

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Theoretical study of homogeneous electron self-exchange in polar aromatic molecules: the role of the reactant structure

Journal of electroanalytical chemistry (Lausanne, Switzerland), 1994-06, Vol.370 (1), p.33-39

1994

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Hierarchy of the non‐covalent interactions in the alanine‐based secondary structures. DFT study of the frequency shifts and electron‐density features

Journal of physical organic chemistry, 2009-03, Vol.22 (3), p.177-185

2009

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The structure and IR signatures of the arginine-glutamate salt bridge. Insights from the classical MD simulations

Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions

Relationship between electron-phonon interaction and low-frequency Raman anisotropy in high-mobility organic semiconductors

Structural and spectroscopic features of proton hydrates in the crystalline state. Solid-state DFT study on HCl and triflic acid hydrates

Application of the Linearized MD Approach for Computing Equilibrium Solvation Free Energies of Charged and Dipolar Solutes in Polar Solvents

Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects

Molecular Simulations of Outersphere Reorganization Energies in Polar and Quadrupolar Solvents. The Case of Intramolecular Electron and Hole Transfer

QTAIM Study of Strong H-Bonds with the O−H···A Fragment (A = O, N) in Three-Dimensional Periodical Crystals

Theoretical study of hydrogen bonding and proton transfer in the ground and lowest excited singlet states of tropolone

DFT study of H-bonds in the peptide secondary structures: The backbone–side-chain and polar side-chains interactions

The structure and vibrational spectra of proton hydrates: as a simplest stable ion

Specific features of the extra strong intermolecular hydrogen bonds in crystals: Insights from the theoretical charge density analysis

Computations of solvation free energies for polyatomic ions in water in terms of a combined molecular–continuum approach

Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents

Hydrogen bonds and O⋯O interactions in proton-ordered ices. DFT computations with periodic boundary conditions

Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of o-Hydroxyacetophenone

Model study of the primary H/D isotope effects on the NMR chemical shift in strong hydrogen-bonded systems

Formation of nanoaggregates in white phosphorus solutions

The applicability of the dimeric heterosynthon concept to molecules with equivalent binding sites. A DFT study of crystalline urea–H 2 O 2

Proton tunnelling assisted by the intermolecular vibration excitation in solid state

QTAIM study of the closed-shell interactions in peptide secondary structures: A cluster treatment of oligo- and polyalanines

Model study of proton transfer in a H-bonded cluster with an A–H...B reaction complex. Introduction of an effective coordinate for the solvation shell

Theoretical study of homogeneous electron self-exchange in polar aromatic molecules: the role of the reactant structure

Hierarchy of the non‐covalent interactions in the alanine‐based secondary structures. DFT study of the frequency shifts and electron‐density features

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