Vladimir G. Tsirelson: search on Z-Library

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1

Electronic Energy Distributions in Energetic Materials: NTO and the Biguanidinium Dinitramides

Zhurova, Elizabeth A., Tsirelson, Vladimir G., Stash, Adam I., Yakovlev, Mikhail V., Pinkerton, A. Alan

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 569 KB

english, 2004

2

Pauli potential and Pauli charge from experimental electron density

Tsirelson, Vladimir G., Stash, Adam I., Karasiev, Valentin V., Liu, Shubin

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 841 KB

english, 2013

3

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

Devi, Rajendran Niranjana, Khrenova, Maria G., Israel, Samuel, Anzline, Chellam, Astakhov, Andrey A., Tsirelson, Vladimir G.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 4.95 MB

english, 2017

4

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

Bartashevich, Ekaterina V., Troitskaya, Elena A., Tsirelson, Vladimir G.

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 1.99 MB

english, 2014

5

Determination of the electron localization function from electron density

Vladimir Tsirelson, Adam Stash

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 1011 KB

english, 2002

6

Orbital-free quantum crystallography: view on forces in crystals

Tsirelson, Vladimir, Stash, Adam

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2020

File:

PDF, 2.75 MB

2020

7

Spatial localization of electron pairs in molecules using the Fisher information density

Astakhov, Andrey A., Tsirelson, Vladimir G.

Journal:

Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.30 MB

english, 2014

8

Early days of quantum crystallography: A personal account

Tsirelson, Vladimir

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 514 KB

english, 2017

9

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

Bartashevich, Ekaterina, Mukhitdinova, Svetlana, Yushina, Irina, Tsirelson, Vladimir

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2019

Language:

english

File:

PDF, 1.58 MB

english, 2019

10

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

Vener, Mikhail V., Levina, Elena O., Koloskov, Oleg A., Rykounov, Alexey A., Voronin, Alexander P., Tsirelson, Vladimir G.

Journal:

Crystal Growth & Design

Year:

2014

Language:

english

File:

PDF, 5.00 MB

english, 2014

11

HOW THE H-BOND LAYOUT DETERMINES MECHANICAL PROPERTIES OF CRYSTALLINE AMINO ACID HYDROGEN MALEATES

Matveychuk, Yury V., Bartashevich, Ekaterina V, Tsirelson, Vladimir G.

Journal:

Crystal Growth & Design

Year:

2018

Language:

english

File:

PDF, 3.47 MB

english, 2018

12

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

Tsirelson, Vladimir G., Stash, Adam I., Tokatly, Ilya V.

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2019

Language:

english

File:

PDF, 1.34 MB

english, 2019

13

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

Anastasia V. Shishkina, Adam I. Stash, Bartolomeo Civalleri, Arkady Ellern, Vladimir G. Tsirelson

Journal:

Mendeleev Communications

Year:

2010

Language:

english

File:

PDF, 1.53 MB

english, 2010

14

Bonding in molecular crystals from the local electronic pressure viewpoint

Tsirelson, Vladimir G., Stash, Adam I., Tokatly, Ilya V.

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

15

Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-Î²-lactamase

Levina, Elena O., Khrenova, Maria G., Astakhov, Andrey A., Tsirelson, Vladimir G.

Journal:

Year:

2020

File:

PDF, 1.32 MB

2020

16

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

Bartashevich, Ekaterina V., Pendás, Ángel Martín, Tsirelson, Vladimir G.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.82 MB

english, 2014

17

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

Vener, Mikhail V., Manaev, Alexey V., Hadzi, Dusan, Tsirelson, Vladimir G.

Journal:

Zeitschrift für Physikalische Chemie

Year:

2008

Language:

english

File:

PDF, 143 KB

english, 2008

18

Crystallography under External Electric Field

Gorfman, Semen, Schmidt, Oleg, Tsirelson, Vladimir, Ziolkowski, Michael, Pietsch, Ullrich

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2013

Language:

english

File:

PDF, 1015 KB

english, 2013

19

Evidence for Electron Density Features That Accompany the Noble Gases Solidification

Boese, Roland, Bläser, Dieter, Heinemann, Oliver, Abramov, Yuri, Tsirelson, Vladimir, Blaha, Peter, Schwarz, Karlheinz

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 90 KB

english, 1999

20

Topological analysis of the experimental electron density

Tsirelson, Vladimir G.

Journal:

Canadian Journal of Chemistry

Year:

1996

Language:

english

File:

PDF, 574 KB

english, 1996

21

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

Bartashevich, Ekaterina, Yushina, Irina, Kropotina, Kristina, Muhitdinova, Svetlana, Tsirelson, Vladimir

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

22

The N···H hydrogen bond strength in the transition state at the limiting step determines the reactivity of cephalosporins in the active site of L1 metallo-β-lactamase

Khrenova, Maria G., Tsirelson, Vladimir G.

Journal:

Mendeleev Communications

Year:

2019

Language:

english

File:

PDF, 460 KB

english, 2019

23

Intermolecular Bonding Features in Solid Iodine

Bertolotti, Federica, Shishkina, Anastasia V., Forni, Alessandra, Gervasio, Giuliana, Stash, Adam I., Tsirelson, Vladimir G.

Journal:

Crystal Growth & Design

Year:

2014

Language:

english

File:

PDF, 3.39 MB

english, 2014

24

Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metalloâÎ²âlactamase: Efficient and reliable QSPR equations

Khrenova, Maria G., Levina, Elena O., Tsirelson, Vladimir G.

Journal:

International Journal of Quantum Chemistry

Year:

2020

File:

PDF, 3.99 MB

2020

25

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

Astakhov, Andrey A., Tsirelson, Vladimir G.

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 1.27 MB

english, 2018

26

Characterizing the Oxygen−Oxygen Interaction in the Dinitramide Anion

Zhurova, Elizabeth A., Tsirelson, Vladimir G., Stash, Adam I., Pinkerton, A. Alan

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 62 KB

english, 2002

27

Proton Dynamics in Strong (Short) Intramolecular H-Bond. DFT Study of the KH Maleate Crystal

Vener, Mikhail V., Manaev, Alexey V., Tsirelson, Vladimir G.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 325 KB

english, 2008

28

Quantifying steric effect with experimental electron density

Tsirelson, Vladimir G., Stash, Adam I., Liu, Shubin

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 3.30 MB

english, 2010

29

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

Vener, Mikhail V., Shishkina, Anastasia V., Rykounov, Alexey A., Tsirelson, Vladimir G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

30

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

Bartashevich, Ekaterina, Troitskaya, Elena, Pendás, Ángel Martín, Tsirelson, Vladimir

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 585 KB

english, 2015

31

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

Bartashevich, Ekaterina V., Yushina, Irina D., Stash, Adam I., Tsirelson, Vladimir G.

Journal:

Crystal Growth & Design

Year:

2014

Language:

english

File:

PDF, 3.78 MB

english, 2014

32

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

Astakhov, Andrey A., Stash, Adam I., Tsirelson, Vladimir G.

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 774 KB

english, 2016

33

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

Khrenova, Maria G., Nemukhin, Alexander V., Tsirelson, Vladimir G.

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.78 MB

english, 2019

34

Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembled in Cl 3 -, Br 3 -, I 3 -synthons

Bartashevich, Ekaterina, Sobalev, Sergey, Matveychuk, Yury, Tsirelson, Vladimir

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2020

File:

PDF, 943 KB

2020

35

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

Stash, Adam I., Tsirelson, Vladimir G.

Journal:

Journal of Applied Crystallography

Year:

2014

Language:

english

File:

PDF, 378 KB

english, 2014

36

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

Khrenova, Maria, Tsirelson, Vladimir G., Nemukhin, Alexander

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 4.26 MB

2020

37

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

Alexey A. Rykounov, Vladimir G. Tsirelson

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 7.05 MB

english, 2009

38

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

Shishkina, Anastasia V., Zhurov, Vladimir V., Stash, Adam I., Vener, Mikhail V., Pinkerton, A. Alan, Tsirelson, Vladimir G.

Journal:

Crystal Growth & Design

Year:

2013

Language:

english

File:

PDF, 2.36 MB

english, 2013

39

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

Bartashevich, Ekaterina, Matveychuk, Yury, Tsirelson, Vladimir

Journal:

Year:

2019

File:

PDF, 4.44 MB

2019

40

Critical Points in a Crystal and Procrystal

Vladimir Tsirelson, Yury Abramov, Valery Zavodnik, Adam Stash, Elena Belokoneva, Jochen Stahn, Ullrich Pietsch, Dirk Feil

Journal:

Structural Chemistry

Year:

1998

Language:

english

File:

PDF, 680 KB

english, 1998

41

Discrimination of enzymeâsubstrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2

Khrenova, Maria G., Nemukhin, Alexander V., Tsirelson, Vladimir G.

Journal:

Mendeleev Communications

Year:

2020

File:

PDF, 418 KB

2020

42

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

Anton V Tsvetkov, Michail F Bobrov, Vladimir G Tsirelson

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 294 KB

english, 2003

43

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

Bartashevich, Ekaterina, Matveychuk, Yury, Tsirelson, Vladimir

Journal:

Year:

2019

Language:

english

File:

PDF, 4.44 MB

english, 2019

44

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

Bartashevich, Ekaterina, Tsirelson, Vladimir

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 896 KB

english, 2017

45

QUANTUM ELECTRONIC PRESSURE AND CRYSTAL COMPRESSIBILITY FOR MAGNESIUM DIBORIDE UNDER SIMULATED COMPRESSION

Matveychuk, Yury V., Bartashevich, Ekaterina V., Skalyova, Kristina K., Tsirelson, Vladimir G.

Journal:

Materials Today Communications

Year:

2020

File:

PDF, 106 KB

2020

46

ChemInform Abstract: Evidence for Electron Density Features That Accompany the Noble Gases Solidification.

Roland Boese, Dieter Blaeser, Oliver Heinemann, Yuri Abramov, Vladimir Tsirelson, Peter Blaha, Karlheinz Schwarz

Journal:

Year:

1999

File:

PDF, 28 KB

1999

47

Binding Entropy and Its Application to Solids

Tsirelson, Vladimir G., Nagy, Ágnes

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 875 KB

english, 2009

48

Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal

Zhurova, Elizabeth A., Stash, Adam I., Tsirelson, Vladimir G., Zhurov, Vladimir V., Bartashevich, Ekaterina V., Potemkin, Vladimir A., Pinkerton, A. Alan

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 339 KB

english, 2006

49

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

Bartashevich, Ekaterina V., Matveychuk, Yury V., Mukhitdinova, Svetlana E., Sobalev, Sergey A., Khrenova, Maria G., Tsirelson, Vladimir G.

Journal:

Theoretica Chimica Acta

Year:

2020

Language:

english

File:

PDF, 5.77 MB

english, 2020

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