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- M V Vener, A V Manaev, A N Egorova, V G Tsirelson
- The journal of physical chemistry. A
- 2007

The relationship between the d(H...A) distance (A=O, N) and the topological properties at the H...A bond critical point of 37 strong (short) hydrogen bonds occurring in 26 molecular crystals are analyzed using the quantum theory of atoms in molecules (QTAIM). Ground-state wave functions of the three-dimensional periodical structures representing the… (More)

- Vladimir G Tsirelson
- Acta crystallographica. Section B, Structural…
- 2002

It is demonstrated that the approximate kinetic energy density calculated using the second-order gradient expansion with parameters of the multipole model fitted to experimental structure factors reproduces the main features of this quantity in a molecular or crystal position space. The use of the local virial theorem provides an appropriate derivation of… (More)

- Vladimir Tsirelson, Adam Stash
- Acta crystallographica. Section A, Foundations of…
- 2004

Calculation of properties of molecules and crystals as obtained from a multipole electron-density model restored from the accurate X-ray diffraction data is considered. Electronic and exchange energy-density distributions are presented along with those of local temperature and local entropy. Integration of the local functions over atomic basins defined by… (More)

- Elizabeth A Zhurova, Vladimir G Tsirelson
- Acta crystallographica. Section B, Structural…
- 2002

The results of topological analysis of the electron density in an SrTiO3 crystal based on the experimental (at 145 K) and theoretical data are presented and discussed. The features of the electron density lead to the conclusion that the Ti-O interaction is of the partly polar covalent (or intermediate) type. Complicated atomic shapes defined by the… (More)

- V Tsirelson, A Stash, +7 authors Yu Grin
- Acta crystallographica. Section B, Structural…
- 2003

Features of the electron density in MgB(2) reconstructed from room-temperature single-crystal X-ray diffraction intensities using a multipole model are considered. Topological analysis of the total electron density has been applied to characterize the atomic interactions in magnesium diboride. The shared-type B-B interaction in the B-atom layer reveals that… (More)

- Elizabeth A Zhurova, Vladimir G Tsirelson, Vladimir V Zhurov, Adam I Stash, A Alan Pinkerton
- Acta crystallographica. Section B, Structural…
- 2006

Chemical bonding in the pentaerythritol crystal based on the experimental electron density at 15 (1) K, and theoretical calculations at the experimental molecular geometries obtained at room and low (15 K) temperatures have been analyzed and compared in terms of the topological analysis. Topological electron-density features corresponding to the… (More)

- V G Tsirelson, A I Stash, +7 authors V E Zavodnik
- Acta crystallographica. Section B, Structural…
- 2006

The electron density and electronic energy densities in ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate have been studied from accurate X-ray diffraction measurements at 110 K and theoretical single-molecule and periodic crystal calculations. The Quantum Theory of Atoms in Molecules and Crystals (QTAMC) was applied to analyze the… (More)

- Semen Gorfman, Vladimir Tsirelson, Andreas Pucher, Wolfgang Morgenroth, Ullrich Pietsch
- Acta crystallographica. Section A, Foundations of…
- 2006

For the first time, site-selective distortion has been investigated for two different structural units in the ternary compound alpha-GaPO(4) under the influence of a permanent external electric field. Based on 54 measured reflection intensities, the electric-field-induced distortion of PO(4) and GaO(4) tetrahedra in alpha-GaPO(4) crystals is evaluated using… (More)

- Vladimir Tsirelson, Adam Stash
- Acta crystallographica. Section B, Structural…
- 2002

The localized-orbital locator, which describes the features of bonding in terms of the local kinetic energy, is approximately expressed as a function of electron density and its first and second derivatives. Calculations based on accurate electron densities derived from X-ray diffraction data are carried out for crystals with different types of chemical… (More)

- Vladimir G Tsirelson, Adam I Stash, Shubin Liu
- The Journal of chemical physics
- 2010

Using experimental electron densities, the recent effort of quantifying steric effect within the framework of density functional theory is continued. In this work, steric potential, steric field, and steric charge distributions are systematically examines for diamond and boron nitride crystals. Bader's zero-flux condition has been employed to discuss the… (More)