V. Tsirelson

发表

Multipole analysis of the electron density in triphylite, LiFePO4, using X‐ray diffraction data

Vladimir G. Tsirelson, V. Streltsov, E. Belokoneva, 1993 .

Quantum pressure focusing in solids: a reconstruction from experimental electron density.

V. Tsirelson, I. Tokatly, A. Stash, 2019, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Quantum pressure focusing in solids: a reconstruction from experimental electron density.

V. Tsirelson, I. Tokatly, A. Stash, 2018, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Topological definition of crystal structure: determination of the bonded interactions in solid molecular chlorine

P. F. Zhou, Vladimir G. Tsirelson, R. Bader, 1995 .

Intermolecular Bonding Features in Solid Iodine

A. V. Shishkina, V. Tsirelson, A. Stash, 2014 .

On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives.

V. Tsirelson, V. V. Zhurov, A. Stash, 2011, Acta crystallographica. Section B, Structural science.

Six questions on topology in theoretical chemistry

D. L. Cooper, R. Carbó-Dorca, A. Savin, 2015 .

Interplay between non-covalent interactions in complexes and crystals with halogen bonds

V. Tsirelson, E. Bartashevich, 2014 .

Atomic dipole polarization in charge-transfer complexes with halogen bonding.

V. Tsirelson, E. Bartashevich, 2013, Physical chemistry chemical physics : PCCP.

Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors.

V. Tsirelson, A. Nemukhin, M. Khrenova, 2020, Physical chemistry chemical physics : PCCP.

The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide

V. Tsirelson, E. Boldyreva, A. Stash, 2016, Structural Chemistry.

The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties

V. Tsirelson, M. Khrenova, E. Bartashevich, 2020, Theoretical Chemistry Accounts.

Testing the tools for revealing and characterizing the iodine-iodine halogen bond in crystals.

V. Tsirelson, I. Yushina, E. Bartashevich, 2017, Acta crystallographica Section B, Structural science, crystal engineering and materials.

The QM/MM-QTAIM approach reveals the nature of the different reactivity of cephalosporins in the active site of L1 metallo-β-lactamase

V. Tsirelson, M. Khrenova, A. V. Krivitskaya, 2019, New Journal of Chemistry.

Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields.

V. Tsirelson, A. Stash, R. Fayzullin, 2022, Chemistry.

Orbital-Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π∙∙∙π and Reverse Electron Lone Pairs∙∙∙π Interactions.

V. Tsirelson, A. Stash, R. Fayzullin, 2020, Chemistry.

Quantum electronic pressure and crystal compressibility for magnesium diboride under simulated compression

V. Tsirelson, E. Bartashevich, Y. Matveychuk, 2020 .

Bonding in molecular crystals from the local electronic pressure viewpoint*

V. Tsirelson, I. Tokatly, A. Stash, 2015, 1509.04070.

Interplay between non-covalent interactions in complexes and crystals with halogen bonds

V. Tsirelson, E. Bartashevich, 2014 .

Bond Order Indices of Iodine: From Molecular Complexes to Crystals

V. Tsirelson, E. Bartashevich, S. Mukhitdinova, 2018, Journal of Structural Chemistry.

X‐Ray Electron Density Distribution of GaAs

U. Pietsch, V. Tsirelson, R. P. Ozerov, 1986 .

The Crystal Electron Energy and Compton Profile Calculations from X‐Ray Diffraction Data

V. Tsirelson, R. P. Ozerov, Yu.V. Aleksandrov, 1989 .

Anharmonic Effects in the Thermal Diffuse Scattering of X-Rays

V. Tsirelson, A. Tsarkov, 1991 .

Can We Merge the Weak and Strong Tetrel Bonds? Electronic Features of Tetrahedral Molecules Interacted with Halide Anions

V. Tsirelson, E. Bartashevich, S. Mukhitdinova, 2022, Molecules.

Origin of the π-stacking induced shifts in absorption spectral bands of the green fluorescent protein chromophore

V. Tsirelson, A. Nemukhin, M. Khrenova, 2019, Chemical Physics.

Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities.

V. Potemkin, V. Tsirelson, V. V. Zhurov, 2006, Acta crystallographica. Section B, Structural science.

Electron density and atomic displacements in KTaO3.

V. Tsirelson, E. Zhurova, V. Zavodnik, 2000, Acta crystallographica. Section B, Structural science.

The chemical bond and atomic displacements in SrTiO3 from X‐ray diffraction analysis

I. Brown, V. Tsirelson, Y. Abramov, 1995 .

The features of the electron density in XeF5XF6 (X=P, As, Sb, Bi, V, Nb, Ta) molecules

V. Tsirelson, M. F. Bobrov, A. V. Tsvetkov, 2003 .

Quantitative estimates of transferability of the QTAIM descriptors. Case study of the substituted hydropyrimidines

Vladimir G. Tsirelson, V. Tsirelson, Alexey A. Rykounov, 2009 .

Ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

V. Tsirelson, A. Stash, A. Shutalev, 2005 .

5-Acetyl-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

V. Tsirelson, A. Stash, A. Shutalev, 2005 .

Interpretation of Experimental Electron Densities by Combination of the QTAMC and DFT

V. Tsirelson, 2007 .

Determination of covalent bond orders and atomic valence indices using topological features of the experimental electron density.

V. Potemkin, V. Tsirelson, A. Stash, 2007, Acta crystallographica. Section B, Structural science.

Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis.

V. Tsirelson, A. Stash, K. Shiozawa, 2005, Acta crystallographica. Section B, Structural science.

Electron density distribution in crystals : theory problems and experiment

V. Tsirelson, R. P. Ozerov, I. M. Reznik, 1992 .

Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations

V. Tsirelson, M. Khrenova, S. Israel, 2017, Journal of Molecular Modeling.

QTAIM study of strong H-bonds with the O-H...a fragment (A=O, N) in three-dimensional periodical crystals.

V. Tsirelson, M. Vener, A. Egorova, 2007, The journal of physical chemistry. A.

Peculiarities in the electronic structure of vanadium metal

V. Tsirelson, R. P. Ozerov, N. N. Labanov, 1984 .

The electron density and chemical bonding in organic compounds by X-ray diffraction

V. Tsirelson, R. P. Ozerov, 1992 .

Electron density, electrostatic potential, and spatial organization of ammonium hydrooxalate oxalic acid dihydrate heteromolecular crystal from data of diffraction experiment at 15 K using synchrotron radiation and theoretical calculations

V. Tsirelson, Yu‐Sheng Chen, A. Stash, 2013, Russian Chemical Bulletin.

Noncovalent Interactions in Crystalline Picolinic Acid N-Oxide: Insights from Experimental and Theoretical Charge Density Analysis

A. V. Shishkina, V. Tsirelson, V. V. Zhurov, 2013 .

Modern level for properties prediction of iodine-containing organic compounds: the halogen bonds formed by iodine

V. Tsirelson, E. Bartashevich, I. Yushina, 2017, Russian Chemical Bulletin.

Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion

V. Tsirelson, Y. Matveychuk, E. Bartashevich, 2019, Molecules.

Evaluation of the Lattice Energy of the Two-Component Molecular Crystals Using Solid-State Density Functional Theory

A. P. Voronin, V. Tsirelson, M. Vener, 2014 .

A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds

Ekaterina Bartashevich, Vladimir Tsirelson, V. Tsirelson, 2018, J. Comput. Chem..

Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur-iodine interactions in crystals.

V. Tsirelson, I. Yushina, S. Mukhitdinova, 2019, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Exploring heterocyclic cations ability to form the iodide–iodine halogen bond: case study of chalcogenazolo(ino)quinolinium crystals

V. Tsirelson, E. Bartashevich, O. Bol'shakov, 2016, Structural Chemistry.

Cl···Cl interactions in molecular crystals: insights from the theoretical charge density analysis.

A. V. Shishkina, V. Tsirelson, M. Vener, 2013, The journal of physical chemistry. A.

How the H-Bond Layout Determines Mechanical Properties of Crystalline Amino Acid Hydrogen Maleates

V. Tsirelson, E. Bartashevich, Y. Matveychuk, 2018 .

Analyzing experimental electron density with the localized-orbital locator.

Vladimir Tsirelson, V. Tsirelson, A. Stash, 2002, Acta crystallographica. Section B, Structural science.

QTAIMC study of the X–H/H⋯O bond order indices (X = O, N, C) in molecular systems

V. Tsirelson, M. Vener, E. Bartashevich, 2011 .

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

V. Tsirelson, M. Vener, A. Egorova, 2010 .

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

V. Tsirelson, M. Vener, A. Egorova, 2009 .

Characterizing the oxygen-oxygen interaction in the dinitramide anion.

V. Tsirelson, A. Stash, E. Zhurova, 2002, Journal of the American Chemical Society.

General Results of Crystal Structure Analysis of Minerals

W. H. Baur, V. Koptsik, D. Kassner, 1994 .

Electron Density distribution and bonding in silicates

E. Belokoneva, V. Tsirelson, V. Urusov, 1990 .

DFT Study of Proton Dynamics in the Potassium Hydrogen Maleate Crystal: the Infrared Versus the Inelastic Neutron Scattering Spectra

V. Tsirelson, D. Hadzi, M. Vener, 2008 .

Extended Model of Bond Charges and Its Application in Calculation of Optical Properties of Crystals with Different Types of Chemical Bonds

V. Tsirelson, I. Rez, R. P. Ozerov, 1984 .

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

V. Tsirelson, M. Vener, A. Egorova, 2010 .

Early days of quantum crystallography: A personal account

Vladimir Tsirelson, V. Tsirelson, 2018, J. Comput. Chem..

ELECTRONIC AND THERMAL PARAMETERS OF IONS IN CAF2 AS A RESULT OF APPLICATION OF THE REGULARIZED LEAST-SQUARES METHOD

V. Streltsov, V. Tsirelson, R. P. Ozerov, 1988 .

Ruby structure peculiarities derived from X‐ray diffraction data localization of chromium atoms and electron deformation density

V. Tsirelson, Y. Struchkov, R. P. Ozerov, 1985 .

State-of-the-art of computational green chemistry in leading universities in Russia

V. Tsirelson, M. Khrenova, E. Lokteva, 2022, Green Chemistry and Computational Chemistry.

Electron density distribution in 3d-metal sesquioxides

K. Yvon, V. Streltsov, V. Tsirelson, 1989 .

Orbital-free quantum crystallography: view on forces in crystals.

V. Tsirelson, A. Stash, 2020, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Spatially resolved characterization of electron localization and delocalization in molecules: Extending the Kohn‐Resta approach

V. Tsirelson, A. A. Astakhov, 2018 .

Improving approximate determination of the noninteracting electronic kinetic energy density from electron density

V. Tsirelson, A. Stash, A. A. Astakhov, 2016 .

Halogen Bonding and Other Iodine Interactions in Crystals of Dihydrothiazolo(oxazino)quinolinium Oligoiodides from the Electron-Density Viewpoint

V. Tsirelson, A. Stash, E. Bartashevich, 2014 .

Pauli potential and Pauli charge from experimental electron density

Shubin Liu, V. Tsirelson, A. Stash, 2013 .

Electron density and bonding in crystals : principles, theory, and X-ray diffraction experiments in solid state physics and chemistry

Vladimir G. Tsirelson, V. Tsirelson, R. P. Ozerov, 1996 .

Chemical Bonding in the Complexes XeF5+XF6− (X = P, As, Sb, and Bi)

V. Tsirelson, M. F. Bobrov, 2005 .

1-[4,5-Bis(hydroxymethyl)-1,2,3-triazol-1-ylmethyl]thymine

V. Tsirelson, A. Stash, G. Gurskaya, 2005 .

Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride

A. V. Shishkina, V. Tsirelson, A. Ellern, 2010 .

Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembled in Cl3-, Br3-, I3-synthons.

V. Tsirelson, Y. Matveychuk, S. Sobalev, 2020, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Atoms-in-molecules study of intra- and intermolecular bonding in the pentaerythritol tetranitrate crystal.

V. Potemkin, V. Tsirelson, V. V. Zhurov, 2006, Journal of the American Chemical Society.

X-ray scattering amplitude of an atom in a permanent external electric field.

U. Pietsch, V. Tsirelson, S. Gorfman, 2003, Acta crystallographica. Section A, Foundations of crystallography.

Understanding the bifurcated halogen bonding N Hal N in bidentate diazaheterocyclic compounds

V. Tsirelson, Á. M. Pendás, E. Bartashevich, 2015 .

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

Mikhail V. Vener, A. N. Egorova, A. V. Churakov, 2012, J. Comput. Chem..

Bond orders and electron delocalization indices for S–N, S–C and S–S bonds in 1,2,3-dithiazole systems

V. Tsirelson, E. Bartashevich, S. Mukhitdinova, 2021, Mendeleev Communications.

Keto‐enol tautomerism from the electron delocalization perspective

V. Tsirelson, M. Khrenova, A. A. Astakhov, 2022, J. Comput. Chem..

Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase

V. Tsirelson, M. Khrenova, A. A. Astakhov, 2020, RSC advances.

Understanding the bifurcated halogen bonding

V. Tsirelson, Á. M. Pendás, E. Bartashevich, 2015 .

Unified Picture of Interatomic Interactions, Structures, and Chemical Reactions by Means of Electrostatic and Kinetic Force Density Fields: Appel’s Salt and Its Ion Pairs

V. Tsirelson, A. Stash, A. Saifina, 2023, Crystal Growth & Design.

Electronic and Crystal Packing Effects in Terms of Static and Kinetic Force Field Features: Picolinic Acid N-Oxide and Methimazole

V. Tsirelson, A. Stash, R. Fayzullin, 2023, Crystal Growth & Design.

Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective

V. Tsirelson, O. Rakitin, A. Stash, 2021, Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials.

Quantitative analysis of bonding in P4 clusters

V. Tsirelson, N. Tarasova, Y. Smetannikov, 2006 .

Determination of the Diamagnetic Susceptibility and the Electron Static Polarizability of Crystals from X-ray Diffraction Data

V. Tsirelson, R. P. Ozerov, G. A. Ivanov‐Smolenskii, 1983 .

Quantifying steric effect with experimental electron density.

Shubin Liu, V. Tsirelson, A. Stash, 2010, The Journal of chemical physics.

X‐Ray Electron Charge Density Distribution in Silicon

U. Pietsch, V. Tsirelson, R. P. Ozerov, 1986 .

Characterizing the multiple non-covalent interactions in N, S-heterocycles–diiodine complexes with focus on halogen bonding

V. Tsirelson, E. Bartashevich, Y. Matveychuk, 2014 .

X-ray and Electron Diffraction Study of MgO

E. Belokoneva, V. Tsirelson, D. Feil, 1998 .

How electron delocalization influences the electron-withdrawing properties of isomeric benzobischalcogenadiazoles

V. Tsirelson, O. Rakitin, E. Bartashevich, 2023, Mendeleev communications (Print).

The explicit role of electron exchange in the hydrogen bonded molecular complexes

Maria G. Khrenova, Elena O. Levina, Vladimir G. Tsirelson, 2021, J. Comput. Chem..

SIMULATION OF THE COMPRESSIBILITY OF ISOSTRUCTURAL HALOGEN CONTAINING CRYSTALS ON MACRO- AND MICROLEVELS

V. Tsirelson, E. Bartashevich, Y. Matveychuk, 2021, Journal of Structural Chemistry.

Scanning system for high-energy electron diffractometry

J. Zuo, J. Spence, U. Pietsch, 1999 .

Multipole analysis of the electron density and electrostatic potential in germanium by high-resolution electron diffraction

U. Pietsch, V. Tsirelson, A. S. Avilov, 2001 .

Precision electron diffraction structure analysis and its use in physics and chemistry of solids

V. Tsirelson, A. Avilov, 2001 .

Crystallography under External Electric Field

U. Pietsch, M. Ziolkowski, V. Tsirelson, 2013, 1303.7147.

Developing WinXPRO: a software for determination of the multipole‐model‐based properties of crystals

V. Tsirelson, A. Stash, 2014 .

X-ray diffraction by a crystal in a permanent external electric field: general considerations.

U. Pietsch, V. Tsirelson, S. Gorfman, 2005, Acta crystallographica. Section A, Foundations of crystallography.

On functions and quantities derived from the experimental electron density.

V. Tsirelson, A. Stash, 2004, Acta crystallographica. Section A, Foundations of crystallography.

The mapping of electronic energy distributions using experimental electron density.

V. Tsirelson, Vladimir G Tsirelson, 2002, Acta crystallographica. Section B, Structural science.

X-ray diffraction by a crystal in a permanent external electric field: electric-field-induced structural response in α-GaPO4

U. Pietsch, V. Tsirelson, S. Gorfman, 2006 .

Electron Density and Bonding in Crystals

Vladimir G. Tsirelson, V. Tsirelson, R. P. Ozerov, 1996 .

Molecular structure, barriers to internal rotation, and the enthalpy of formation of cumene hydroperoxide PhCMe2OOH: a DFT study

V. Tsirelson, M. Vener, I. Zhukov, 2008 .

Determination of the electron localization function from electron density

Adam I. Stash, Vladimir G. Tsirelson, V. Tsirelson, 2002 .

The N⋯I halogen bond in substituted pyridines as viewed by the source function and delocalization indices

V. Tsirelson, E. Bartashevich, E. Troitskaya, 2014 .

Features of the electron density in magnesium diboride: reconstruction from X-ray diffraction data and comparison with TB-LMTO and FPLO calculations.

V. Tsirelson, Y. Grin, H. Rosner, 2003, Acta crystallographica. Section B, Structural science.

Electron density and energy density view on the atomic interactions in SrTiO3.

V. Tsirelson, E. Zhurova, 2002, Acta crystallographica. Section B, Structural science.

WinXPRO: a program for calculating crystal and molecular properties using multipole parameters of the electron density

V. Tsirelson, A. Stash, 2002 .

Filtration of the electron-density distribution function plotted from diffraction data

V. Streltsov, V. Tsirelson, R. P. Ozerov, 1985 .

Realization of methods for calculating thermal diffuse-scattering on diffraction of x-rays and neutrons by a single-crystal

V. Tsirelson, R. P. Ozerov, I. Voloshina, 1984 .

Developing orbital-free quantum crystallography: the local potentials and associated partial charge densities

V. Tsirelson, A. Stash, 2021, Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials.

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

V. Tsirelson, M. Vener, A. Egorova, 2007 .

Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study.

V. Tsirelson, V. V. Zhurov, A. Stash, 2006, Acta crystallographica. Section B, Structural science.

The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide.

A. V. Shishkina, V. Tsirelson, A. Stash, 2009, Acta crystallographica. Section B, Structural science.

Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease

Maria G. Khrenova, Alexander V. Nemukhin, Vladimir G. Tsirelson, 2020, Supercomput. Front. Innov..

Critical Points in a Crystal and Procrystal

U. Pietsch, E. Belokoneva, V. Tsirelson, 1998 .

Quantum chemical and experimental study of urea

V. Tsirelson, V. Zavodnik, D. Feil, 1996 .

Effect of Substituents in Hydrolyzed Cephalosporins on Intramolecular O–H···N Bond

V. Tsirelson, M. Khrenova, E. Levina, 2020, Russian Journal of Physical Chemistry A.

Energy properties and structure of 2- and 8-allylthioquinoline complexes with iodine

V. Tsirelson, E. Bartashevich, I. Yushina, 2014, Journal of Structural Chemistry.

The charge-density study of specificity of the atomic interactions in iodine – allylthio ( oxy ) quinoline complexes

V. Tsirelson, E. Bartashevich, D. Kim, 2015 .

Topological analysis of electrostatic potential in SrTiO3

J. Zuo, V. Tsirelson, E. Zhurova, 2001 .

Evolution of the Electronic Structure and Elastic Properties of β-glycine under the Influence of External Hydrostatic Pressure: Quantum Chemical Modeling

V. Tsirelson, E. Boldyreva, M. A. Khainovsky, 2023, SIBERIAN JOURNAL OF PHYSICS.

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

V. Tsirelson, M. Vener, A. A. Astakhov, 2015 .

Electron density and anharmonicity of the thermal vibrations of the atoms in the perovskites K1-xLixTaO3 (x = 0, 0.05, 0.15)

V. Tsirelson, P. Syrnikov, S. Ivanov, 1992 .

Electronic Steric Factors in the Active Site of Metallo-β-Lactamase and Reactivity of Cephalosporin Antibiotics

V. Tsirelson, M. Khrenova, A. V. Tomilko, 2019, Moscow University Chemistry Bulletin.

Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations

V. Tsirelson, M. Khrenova, E. Levina, 2020 .

X-ray diffraction by a crystal in a permanent external electric field: electric-field-induced structural response in alpha-GaPO4.

U. Pietsch, V. Tsirelson, S. Gorfman, 2006, Acta crystallographica. Section A, Foundations of crystallography.

The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide.

A. V. Shishkina, V. Tsirelson, A. Stash, 2009, Acta crystallographica. Section B, Structural science.