?
Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends and beyond
Journal of Computational Chemistry. 2018. Vol. 39. P. 1607–1616.
Bonding energies of 50 associates composed by neutral molecules (atoms) and bounded by various weak noncovalent interactions are calculated within the DFT framework using the PBE0/aug-cc-pVTZ combination. The electronic virial and electron density values at bond critical points together with their integrals over interatomic surfaces are tested to check their ability to estimate bonding energies. Two correlations schemes dealing with integrals over interatomic surface are suggested to estimate bonding energy of any noncovalent interaction. The physical meaning of explored and several known correlations is discussed. Methods to estimate interatomic surface integrals of electronic virial and electron density are proposed.
Zheltukhin V. S., Kiselev G. B., A. Yu. Shemakhin et al., High Energy Chemistry 2025 Vol. 59 No. 2 P. 207–214
A non-invasive voltage standing wave ratio (VSWR) method for electron density measurement in
the surface layer of mercury plasma glow discharge is studied. The method is based on determination of resonant frequencies between the plasma layer and the radio frequency signal by the unit standing wave ratio
(SWR) combined with the calculation of the dielectric permittivity and ...
Added: February 25, 2026
Romanenko A., Ivan V. Ananyev, Structural Chemistry 2025 Vol. 36 P. 1649–1666
Intermolecular interactions play a pivotal role in chemical processes such as catalysis, crystal formation, and drug-protein complexation. The Quantum Theory of Atoms in Molecules (QTAIM) provides a robust framework for analyzing these inter actions through topological descriptors of electron density. However, the computational cost of obtaining accurate electron density distributions for large systems remains a ...
Added: February 10, 2026
Buikin Petr, Vologzhanina A., Novikov R. et al., Pharmaceutics 2023 Vol. 15 No. 9 Article 2180
Abiraterone acetate (AbirAc) is the most used steroidal therapeutic agent for treatment of prostate cancer. The mainly hydrophobic molecular surface of AbirAc results in its poor solubility and plays an important role for retention of abiraterone in the cavity of the receptor formed by peptide chains and heme fragments. In order to evaluate the hydrolytic ...
Added: May 24, 2024
Aleksei A. Anisimov, Ivan V. Ananyev, Journal of Chemical Physics 2023 Vol. 159 No. 12 Article 124113
A new approach for obtaining interacting quantum atoms-defined components of binding energy of intermolecular interactions, which bypasses the use of standard six-dimensional integrals and two-particle reduced density matrix (2-RDM) reconstruction, is proposed. To examine this approach, three datasets calculated within the density functional theory framework using the def2-TZVP basis have been explored. The first two, ...
Added: October 7, 2023
Aleksei A. Anisimov, Ivan V. Ananyev, International Journal of Quantum Chemistry 2023 Vol. 123 No. 9 Article e27082
The titled relationship is considered in this paper in terms of the (de)localization phenomenon and its emanation in the positional coordinate space. The similarity between the strength of bonding of a topological atom (in the sense of the population of the corresponding atomic surface) and the delocalization index is discussed. Based on the hypervirial theorem, ...
Added: October 7, 2023
Voinova V. V., Selivanov N. A., Plyushchenko I. V. et al., Molecules 2021 Vol. 26 No. 1 Article 248
The novel members of the 1,2-diboraoxazoles family have been obtained. In the present work, we have carried out the intramolecular ring-closure reaction of borylated iminols of general type [B10H9N=C(OH)R]− (R = Me, Et, nPr, iPr, tBu, Ph, 4-Cl-Ph). This process is conducted in mild conditions with 83–87% yields. The solid-state structures of two salts of 1,2-diboraoxazoles were additionally investigated ...
Added: October 27, 2021
Yakovlev D., International Journal of Modern Physics A 2020 Vol. 35 No. 2-3 P. 1–8
Neutron stars contain superdense matter in their interiors. Characteristic densities in their cores are several times higher than the standard density of nuclear matter. This matter is so dense that it would be natural to assume that frequent particle collisions produce immediate equilibration. However, because of the slowness of some reactions, the equilibration with respect ...
Added: November 13, 2020
Anisimov A. A., Ananyev I., Journal of Computational Chemistry 2020 Vol. 41 No. 25 P. 2213–2222
The potential relations between the measure of topological interatomic bonding—integrals of electron density with respect to internuclear axis over the corresponding quantum theory of atoms in molecules (QTAIM)‐defined interatomic surface (IAS)—and interatomic exchange‐correlation contributions from the interacting quantum atoms approach are discussed. The quantum chemical computations of 38 equilibrium diatomic systems at different levels of ...
Added: August 11, 2020
Ananyev I., Дмитриенко А., Карноухова В. et al., Journal of Physical Chemistry A 2017 Vol. 121 No. 23 P. 4517–4522
Strength of interaction between Baders atomic basins, enclosed by zero-flux surfaces of electron distribution, was proposed to be a measure of elastic deformation of an interaction. The set containing 53 atomic aggregate and covering all range of interaction strength (from van der Waals interactions to triple covalent bonds) was calculated by DFT and perturbation theory ...
Added: October 4, 2019
Коваленко А., Нелюбина Ю., Корлюков А. et al., Zeitschrift fur Kristallographie - Crystalline Materials 2018 Vol. 233 P. 317–336
The vibrational smearing of electron density was studied in the crystal of complex of Cr(CO)(3) with [2.2]paracyclophane. The combination of theoretical and experimental methods, including periodic calculations and screening of DFT calculated and multipole-decomposed electron densities, was utilized to reveal the vibrational smearing of electron density and its influence on the multipole-constructed electron density. The ...
Added: October 4, 2019
Долгушин Ф., Головешкин А., Ananyev I. et al., Acta Crystallographica. Section C, Structural chemistry 2019 Vol. 75 P. 402–411
The molecular and crystal structure of the widely used antiseptic benzyldimethyl-{3-[(1-oxo tetradecyl) amino] propyl} ammonium chloride monohydrate (Miramistin, MR), C26H47N2O+center dot Cl-center dot H2O, was determined by a single-crystal X-ray diffraction study and analyzed in the framework of the QTAIM (quantum theory of atoms in molecules) approach using both periodic and molecular DFT (density functional ...
Added: October 4, 2019
Iskakov B. M., Baigisova K. B., Bondarenko G., Russian Metallurgy (Metally) 2014 No. 3 P. 246–250
A modification for the embeddedatom method is proposed to calculate the vacancy migration
energy in fcc metals, and this modification is based on a bimodal electron density distribution in a crystal.
This modified method makes it possible to use the Coulomb potential with only one adjustable parameter,
namely, the effective charge, instead of semiempirical formulas with many adjustable ...
Added: June 20, 2014