Search Results - "Breslavskaya, N. N."

Possibilities of Quantum-Chemical Modeling of Domain Boundaries in the Cluster Approximation of the Ising Model for Materials of the Potassium Dihydrogen Phosphate Family by Dolin, S. P., Mikhailova, T. Yu, Breslavskaya, N. N.

“…For potassium dihydrogen phosphate and its deuterated analogue, trial versions of model clusters have been proposed to analyze the influence of domain walls on…”
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Possibilities of a Simplified Approach to Studying the Features of Structural Phase Transitions in H-Bonded Ferroelectrics with the use of Ab Initio Calculations by Dolin, S. P., Mikhaylova, T. Yu, Breslavskaya, N. N.

“…Using the К(Н/D) 2 РО 4 ferroelectrics as an example, a simplified quantum-chemical approach to the description of the structural phase transition driven by an…”
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The Effect of Model Cluster Expansion on the Results of Microscopic Description of the Properties of KDP type H-Bonded Ferroelectrics by Dolin, S. P., Mikhailova, T. Yu, Breslavskaya, N. N.

“…The results of model cluster expansion for qualitative description of thermodynamics of a structural phase transition and other properties and for elucidation…”
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Attempt of Quantum Chemical Modeling of the Structural Phase Transition in the Quasi-One-Dimensional H-Bonded Ferroelectric Crystal of CsH2PO4 and Its Deuterated Analog CsD2PO4 by Dolin, S. P., Mikhailova, T. Yu, Breslavskaya, N. N.

“…Thermodynamic features of the structural phase transition in an H-bonded ferroelectric material—cesium dihydrophosphate—and its deuterated analog were studied…”
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Dependence of the Properties of KDP-Type H-Bonded Ferroelectrics on the Cation Nature. Quantum-Chemical Modeling by Dolin, S. P., Mikhailova, T. Yu, Breslavskaya, N. N.

“…The origin of cation-induced (K + and ) differences in the character of ordering of critical ions (H/D) responsible for the ferroelectric activity of H-bonded…”
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Structure of Copper(II) N-Methylbenzoylhydroxamate in the Crystalline State and in Solution by Rotov, A. V., Yakushev, I. A., Zhilov, V. I., Kornev, A. B., Ugolkova, E. A., Breslavskaya, N. N., Timokhina, E. N., Efimov, N. N., Minin, V. V.

“…The geometrical structure of CuL 2 ( I ), where L = R 1 N(O)–(O)CR 2 , R 1 = Me, R 2 = Ph, was studied by X-ray diffraction in the crystalline state and by…”
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On the possibility of quantum-chemical cluster approach to the description of structural phase transition in H-bonded materials on the example of KDP by Dolin, S. P., Mikhailova, T. Yu, Breslavskaya, N. N., Levin, A. A.

“…Vibronic theory of heteroligand systems is applied to deal with the model pseudospin Hamiltonian (PSH) that describes structural phase transitions of the…”
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Noncovalent Hydrogen Isotope Effects by Buchachenko, A. L., Breslavskaya, N. N.

“…Zero-point energies (ZPE) and isotope effects, induced by intermolecular, noncovalent vibrations, are computed and tested by experimental data. The ZPE…”
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Effect of the Hydrostatic Pressure on the Thermodynamics of Structural Phase Transition in Quasi-One-Dimensional Ferroelectrics Pb(H/D)PO4: Quantum Chemical Analysis by Dolin, S. P., Mikhailova, T. Yu, Breslavskaya, N. N.

“…The change in the structural phase transition thermodynamics of lead hydrogen phosphate (LHP) and lead deuterium phosphate (LDP) depending on the external…”
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Structural phase transition in quasi-one-dimensional H-bonded ferroelectric PbHPO4 (LHP) crystal: Quantum-chemical analysis by Dolin, S. P., Mikhailova, T. Yu, Breslavskaya, N. N.

“…Thermodynamic features of the structural phase transition (SPT) in the H-bonded ferroelectric material PbHPO 4 (LHP) have been considered using a pseudo-spin…”
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An Insight into the Helicase Functioning Through the Hydrogen Isotope Effects by Buchachenko, A. L., Breslavskaya, N. N.

“…The replacement of hydrogen atoms by deuterium in hydrogen bonds of base pairs AT and GC decreases the rate of unwinding DNA by more than 30% per each unzipped…”
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Quantum-chemical analysis of the thermodynamic isotope effect in quasi-one-dimensional H-bonded Pb(H/D)PO4 ferroelectrics by Mikhailova, T. Yu, Breslavskaya, N. N., Dolin, S. P.

“…The thermodynamics of the structural phase transition of H-bonded ferroelectric materials, Pb(H/D)PO 4 , were considered in terms of the pseudo-spin Ising…”
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Noncovalent Hydrogen Isotope Effects in the Catalytic Complexes of Lipoxygenase by Breslavskaya, N. N., Wasserman, L. A., Barashkova, I. I., Buchachenko, A. L.

“…— Zero-point energies (ZPEs) of intermolecular, noncovalent vibrations and isotope effects, induced by noncovalent interactions, are computed for complexes of…”
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Quantum-Chemical Analysis of the Structural Phase Transition in Quasi–One-Dimensional Ferroelectrics Pb(H/D)PO4 by Dolin, S. P., Mikhailova, T. Yu, Breslavskaya, N. N.

“…The applicability of the simplest cluster models for semi-quantitative descriptions of the thermodynamics of structural phase transitions in…”
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Noncovalent Hydrogen Isotope Effects in Paramagnetic Molecules by Buchachenko, A. L., Wasserman, L. A., Breslavskaya, N. N., Barashkova, I. I.

“…Zero-point energies (ZPE) of intermolecular, non-bonded vibrations and isotope effects, induced by noncovalent interactions, are computed for paramagnetic…”
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Comparative Quantum-Chemical Analysis of the Structure and Relative Stability of Oxyanions of Main-Group Elements of the Second and Third Periods by Baranov, N. I., Bozhenko, K. V., Breslavskaya, N. N., Mikhailova, T. Yu, Dolin, S. P.

“…The reasons for the difference in coordination numbers of the central atoms (E) in the oxyanions of main-group elements of the second and third periods have…”
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Bond energies in polyunsaturated acids and kinetics of co-oxidation of protiated and deuterated acids by Andrianova, Z. S., Breslavskaya, N. N., Pliss, E. M., Buchachenko, A. L.

“…A computational program specially designed to analyze co-oxidation of substances in mixtures is suggested. The rigorous kinetic scheme of 32 reactions…”
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Isotope Effects Induced by Molecular Compression by Breslavskaya, Natalia N, Buchachenko, Anatoly L

“…Zero-point energies (ZPEs) of hydroxyl ion and hydrogen and water molecules, free and compressed in C60 cages, are computed; the excess energy acquired by…”
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Quantum-chemical simulation of the elementary step of the oxidation reactions of styrene and its derivatives involving 1О2 (1Δg) by Breslavskaya, N. N., Dolin, S. P., Markov, A. A., Mikhailova, T. Yu, Moiseeva, N. I., Gekhman, A. E.

“…The results of simulation of the oxidation reaction of styrene and its methyl (two isomers) and phenyl derivatives with molecular oxygen in the excited singlet…”
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Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg) by Breslavskaya, N. N., Dolin, S. P., Markov, A. A., Mikhailova, T. Yu, Moiseeva, N. I., Gekhman, A. E.

“…The results of simulation of oxidation reactions of ethylene derivatives with different substituents (F atoms, CH 3 O and CH 3 groups) and butadiene molecule…”
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