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DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals

Journal of computational chemistry, 2023-08, Vol.44 (22), p.1817-1835

2023

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WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital‐free quantum crystallography studies

Journal of applied crystallography, 2022-04, Vol.55 (2), p.420-424

2022

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

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (34), p.1969-1979

2020

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

Molecules (Basel, Switzerland), 2019-03, Vol.24 (6), p.1083

2019

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

Journal of applied crystallography, 2014-12, Vol.47 (6), p.2086-2089

2014

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

Chemistry : a European journal, 2022-08, Vol.28 (48), p.e202200985-n/a

2022

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Orbital‐Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π⋅⋅⋅π and Reverse Electron Lone Pair⋅⋅⋅π Interactions

Chemistry : a European journal, 2021-05, Vol.27 (28), p.7789-7809

2021

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

Journal of computational chemistry, 2021-05, Vol.42 (12), p.870-882

2021

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Silatranes and germatranes as the systems with intramolecular tetrel bonds

Theoretical chemistry accounts, 2024-05, Vol.143 (5), Article 38

2024

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

Molecules (Basel, Switzerland), 2022-08, Vol.27 (17), p.5411

2022

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Cl···Cl Interactions in Molecular Crystals: Insights from the Theoretical Charge Density Analysis

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (35), p.8459-8467

2013

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Keto‐enol tautomerism from the electron delocalization perspective

Journal of computational chemistry, 2022-06, Vol.43 (15), p.1000-1010

2022

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

Crystal growth & design, 2013-02, Vol.13 (2), p.816-828

2013

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Early days of quantum crystallography: A personal account

Journal of computational chemistry, 2018-06, Vol.39 (17), p.1029-1037

Tsirelson, Vladimir

2018

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Electron delocalization in defect-containing graphene and its influence on tetrel bond formation

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (36), p.24342-24354

2023

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

New journal of chemistry, 2019-05, Vol.43 (19), p.7329-7338

2019

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Intermolecular Bonding Features in Solid Iodine

Crystal growth & design, 2014-07, Vol.14 (7), p.3587-3595

2014

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Quantifying steric effect with experimental electron density

The Journal of chemical physics, 2010-09, Vol.133 (11), p.114110-114110-6

2010

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

Crystal growth & design, 2014-10, Vol.14 (10), p.4997-5003

2014

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

Crystal growth & design, 2014-11, Vol.14 (11), p.5674-5684

2014

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

Crystal growth & design, 2018-06, Vol.18 (6), p.3366-3375

2018

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

Theoretical chemistry accounts, 2020-02, Vol.139 (2), Article 26

2020

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

International journal of quantum chemistry, 2021-02, Vol.121 (4), p.n/a

2021

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An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

Physical chemistry chemical physics : PCCP, 2014-08, Vol.16 (31), p.16780-16789

2014

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

International journal of quantum chemistry, 2018-07, Vol.118 (14), p.n/a

2018

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DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals

WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital‐free quantum crystallography studies

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

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

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

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

Orbital‐Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π⋅⋅⋅π and Reverse Electron Lone Pair⋅⋅⋅π Interactions

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

Silatranes and germatranes as the systems with intramolecular tetrel bonds

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

Cl···Cl Interactions in Molecular Crystals: Insights from the Theoretical Charge Density Analysis

Keto‐enol tautomerism from the electron delocalization perspective

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

Early days of quantum crystallography: A personal account

Electron delocalization in defect-containing graphene and its influence on tetrel bond formation

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

Intermolecular Bonding Features in Solid Iodine

Quantifying steric effect with experimental electron density

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

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

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

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

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

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

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

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