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A. N. Egorova
Researcher at D. Mendeleev University of Chemical Technology of Russia
Publications - 10
Citations - 358
A. N. Egorova is an academic researcher from D. Mendeleev University of Chemical Technology of Russia. The author has contributed to research in topics: Non-covalent interactions & Density functional theory. The author has an hindex of 6, co-authored 8 publications receiving 316 citations.
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Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions
TL;DR: The linear relationship between Gb and EHB is basis set superposition error (BSSE) free and allows to estimate the H‐bond energy without computing it by means of the supramolecular approach, and the Gb value can be recommended to be obtained from both density functional theory (DFT) computations with periodic boundary conditions and precise X‐ray diffraction experiments.
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Hierarchy of the non‐covalent interactions in the alanine‐based secondary structures. DFT study of the frequency shifts and electron‐density features
TL;DR: In this paper, the ALA-based cluster models of C5, C7, and C10 H-bonds are studied at the DFT/B3LYP level.
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Hydrogen bonds and O⋯O interactions in proton-ordered ices. DFT computations with periodic boundary conditions
TL;DR: In this paper, the average downshift of the OH or OD frequencies has a trend in changing from small to large shift in the order: VIII ∗∗ and BLYP/6-311G ∗ ∗ overestimate the OD frequency downshift.
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QTAIM study of the closed-shell interactions in peptide secondary structures : A cluster treatment of oligo-and polyalanines
TL;DR: In this paper, the closed-shell interactions in oligo- and polyalanines are studied by the quantum theory of atoms in molecules (QTAIM) using electron densities derived from the B3LYP/6-31+G ∗∗ ground-state electronic wavefunctions.
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A quantum-topological analysis of noncovalent interactions in secondary polyalanine structures
TL;DR: In this article, the geometric parameters and relative stability of β-loop conformers of oligomers based on alanine were determined by the Kohn-Sham method (the B3LYP/6-31+G** approximation).