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1

Noncovalent Hydrogen Isotope Effects in Paramagnetic Molecules

Buchachenko, A. L., Wasserman, L. A., Breslavskaya, N. N., Barashkova, I. I.

Journal:

Russian Journal of Physical Chemistry B, Focus on Physics

Année:

2018

Langue:

english

Fichier:

PDF, 356 KB

english, 2018

2

ChemInform Abstract: Isomerism of Hydrides and Fluorides of Fullerenes CnXk (X: H, F; n = 76, 78, 84) with High Contents of Hydrogen and Fluorine.

N. N. Breslavskaya, P. N. D'yachkov

Journal:

Année:

2000

Fichier:

PDF, 28 KB

2000

3

Paramagnetic complexes of magnesium as mediators in enzymatic ATP synthesis: DFT calculations of magnetic parameters

A.L. Buchachenko, L.N. Shchegoleva, N.N. Breslavskaya

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 296 KB

english, 2009

4

On the position of the nitrogen 2p energy level in endohedral N@C60 (Ih)

Boris N. Plakhutin, Natalia N. Breslavskaya, Elena V. Gorelik, Alexei V. Arbuznikov

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2005

Langue:

english

Fichier:

PDF, 175 KB

english, 2005

5

Three-dimensional H-bonding and ferroelectric transition in KDP. Quantum-chemical study

S. P. Dolin, T. Yu. Mikhailova, M. V. Solin, N. N. Breslavskaya, A. A. Levin

Journal:

International Journal of Quantum Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 232 KB

english, 2010

6

Anomalous values of 〈Ŝ2〉 before and after annihilation of the first spin contaminant in UHF wave function

B. N. Plakhutin, E. V. Gorelik, N. N. Breslavskaya, M. A. Milov, A.A. Fokeyev, A. V. Novikov, T. E. Prokhorov, N. E. Polygalova, S. P. Dolin, L. I. Trakhtenberg

Journal:

Journal of Structural Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 172 KB

english, 2005

7

Spin density distribution in paramagnetic azafullerene

I. A. Abronin, N. N. Breslavskaya, V. A. Rakitina, A. L. Buchachenko

Journal:

Russian Chemical Bulletin

Année:

2004

Langue:

english

Fichier:

PDF, 245 KB

english, 2004

8

Chemical bond inside a fullerene cage: is it possible?

A. L. Buchachenko, N. N. Breslavskaya

Journal:

Russian Chemical Bulletin

Année:

2005

Langue:

english

Fichier:

PDF, 263 KB

english, 2005

9

Energy of compressed endoatoms and the energy capacity of small endohedral rare-gas fullerenes

A. A. Levin, N. N. Breslavskaya

Journal:

Russian Chemical Bulletin

Année:

2005

Langue:

english

Fichier:

PDF, 281 KB

english, 2005

10

Quantum chemical calculations of N@Cnendofullerenes (n≤ 60)

N. N. Breslavskaya, A. A. Levin, A. L. Buchachenko

Journal:

Russian Chemical Bulletin

Année:

2006

Langue:

english

Fichier:

PDF, 319 KB

english, 2006

11

Hyperfine coupling constants of Mg-centered radicals and radical ions

A. L. Buchachenko, N. N. Breslavskaya, A. A. Levin

Journal:

Russian Chemical Bulletin

Année:

2007

Langue:

english

Fichier:

PDF, 294 KB

english, 2007

12

Chemical bond inside endohedral complexes H@C59B and H@C59P

A. L. Buchachenko, N. N. Breslavskaya

Journal:

Russian Chemical Bulletin

Année:

2007

Langue:

english

Fichier:

PDF, 312 KB

english, 2007

13

New versatile mechanism of enzymatic synthesis of adenosine triphosphate: theoretical foundation and experimental control

A. L. Buchachenko, D. A. Kuznetsov, N. N. Breslavskaya

Journal:

Russian Chemical Bulletin

Année:

2010

Langue:

english

Fichier:

PDF, 255 KB

english, 2010

14

Calcium induced ATP synthesis: Isotope effect, magnetic parameters and mechanism

A.L. Buchachenko, D.A. Kuznetsov, N.N. Breslavskaya, L.N. Shchegoleva, S.E. Arkhangelsky

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 437 KB

english, 2011

15

phosphate hydrate complexes of singly and doubly charged magnesium ions: Structure, energies, and spin states

N. N. Breslavskaya, S. P. Dolin, A. L. Buchachenko

Journal:

Russian Journal of Inorganic Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 261 KB

english, 2010

16

Quantum-chemical study of endohedral fullerenes

A. G. Starikov, O. A. Gapurenko, A. L. Buchachenko, A. A. Levin, N. N. Breslavskaya

Journal:

Russian Journal of General Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 667 KB

english, 2008

17

Endofullerenes: size effects on structure and energy

N.N. Breslavskaya, A.A. Levin, A.L. Buchachenko

Journal:

Russian Chemical Bulletin

Année:

2004

Langue:

english

Fichier:

PDF, 279 KB

english, 2004

18

Koopmans’ theorem in the ROHF method: Canonical form for the Hartree-Fock Hamiltonian

Plakhutin, B. N., Gorelik, E. V., Breslavskaya, N. N.

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 460 KB

english, 2006

19

Chemistry of Enzymatic ATP Synthesis: An Insight through the Isotope Window

Buchachenko, Anatoly L., Kuznetsov, Dmitry A., Breslavskaya, Natalia N.

Journal:

Chemical Reviews

Année:

2012

Langue:

english

Fichier:

PDF, 4.63 MB

english, 2012

20

Isomerism of covalent CnXk (n = 60, 70, 76, 78) fullerides

Pavel N. D'yachkov, Natal'ya N. Breslavskaya

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1997

Langue:

english

Fichier:

PDF, 1.12 MB

english, 1997

21

Comparative quantum-chemical study of complexes of cyclic ether with ethylene glycol

N. N. Breslavskaya, M. N. Rodnikova, I. A. Solonina, S. P. Dolin, T. M. Val’kovskaya

Journal:

Russian Journal of Inorganic Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 278 KB

english, 2012

22

Magnesium Isotope Effects in Enzymatic Phosphorylation

Buchachenko, Anatoly L., Kouznetsov, Dmitry A., Breslavskaya, Natalia N., Orlova, Marina A.

Journal:

Journal of Physical Chemistry B

Année:

2008

Langue:

english

Fichier:

PDF, 175 KB

english, 2008

23

Comparative quantum chemical study of cyclic ether-water complexes

M. N. Rodnikova, N. N. Breslavskaya…

Journal:

Russian Journal of Inorganic Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 198 KB

english, 2013

24

Magnetic control of the DNA synthesis

Buchachenko, Anatoly L., Orlov, Alexei P., Kuznetsov, Dmitry A., Breslavskaya, Natalia N.

Journal:

Chemical Physics Letters

Année:

2013

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2013

25

Ion-Radical Mechanism of Enzymatic ATP Synthesis: DFT Calculations and Experimental Control

Buchachenko, Anatoly L., Kuznetsov, Dmitry A., Breslavskaya, Natalia N.

Journal:

Journal of Physical Chemistry B

Année:

2010

Langue:

english

Fichier:

PDF, 937 KB

english, 2010

26

Magnetic isotope and magnetic field effects on the DNA synthesis

Buchachenko, A. L., Orlov, A. P., Kuznetsov, D. A., Breslavskaya, N. N.

Journal:

Nucleic Acids Research

Année:

2013

Langue:

english

Fichier:

PDF, 641 KB

english, 2013

27

Theoretical Studies on Endofullerenes X@C n (X = He, Ne, Ar; n = 20, 24, 30, 32, 40, 50, 60)

Breslavskaya, N. N., Buchachenko, A. L.

Journal:

Fullerenes Nanotubes and Carbon Nanostructures

Année:

2005

Langue:

english

Fichier:

PDF, 128 KB

english, 2005

28

Contribution of vibronic interactions to the thermodynamics of the phase transition in H-bonded ferroelectrics: Proton-lattice coupling effects in crystals of the KDP family

Dolin, S. P., Mikhailova, T. Yu., Breslavskaya, N. N.

Journal:

Russian Journal of Physical Chemistry A, Focus on Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 506 KB

english, 2014

29

On the possibility of quantum-chemical cluster approach to the description of structural phase transition in H-bonded materials on the example of KDP

Dolin, S. P., Mikhailova, T. Yu., Breslavskaya, N. N., Levin, A. A.

Journal:

International Journal of Quantum Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 507 KB

english, 2016

30

Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving1O2(1Δg)

Breslavskaya, N. N., Dolin, S. P., Markov, A. A., Mikhailova, T. Yu., Moiseeva, N. I., Gekhman, A. E.

Journal:

Russian Journal of Inorganic Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 247 KB

english, 2016

31

Quantum-chemical simulation of the elementary step of the oxidation reactions of styrene and its derivatives involving1О2(1Δg)

Breslavskaya, N. N., Dolin, S. P., Markov, A. A., Mikhailova, T. Yu., Moiseeva, N. I., Gekhman, A. E.

Journal:

Russian Journal of Inorganic Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 164 KB

english, 2016

32

Bond energies in polyunsaturated acids and kinetics of co-oxidation of protiated and deuterated acids

Z. S. Andrianova,N. N. Breslavskaya…

Journal:

Russian Journal of Physical Chemistry A, Focus on Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 144 KB

english, 2016

33

Mechanism and energetics of 1,2-addition of dioxygen1O2(1Δg) to ethylene

S. P. Dolin,N. N. Breslavskaya,A. A. Markov…

Journal:

Russian Journal of Inorganic Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 606 KB

english, 2015

34

Structural phase transition in quasi-one-dimensional H-bonded ferroelectric PbHPO4 (LHP) crystal: Quantum-chemical analysis

Dolin, S. P., Mikhailova, T. Yu., Breslavskaya, N. N.

Journal:

Russian Journal of Inorganic Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 580 KB

english, 2017

35

Quantum-chemical analysis of the thermodynamic isotope effect in quasi-one-dimensional H-bonded Pb(H/D)PO4 ferroelectrics

Mikhailova, T. Yu., Breslavskaya, N. N., Dolin, S. P.

Journal:

Russian Journal of Inorganic Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 162 KB

english, 2017

36

Effect of the Hydrostatic Pressure on the Thermodynamics of Structural Phase Transition in Quasi-One-Dimensional Ferroelectrics Pb(H/D)PO4: Quantum Chemical Analysis

Dolin, S. P., Mikhailova, T. Yu., Breslavskaya, N. N.

Journal:

Russian Journal of Inorganic Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 274 KB

english, 2018

37

Noncovalent Hydrogen Isotope Effects

Buchachenko, A. L., Breslavskaya, N. N.

Journal:

Russian Journal of Physical Chemistry A, Focus on Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 188 KB

english, 2018

38

An Insight into the Helicase Functioning Through the Hydrogen Isotope Effects

Buchachenko, A. L., Breslavskaya, N. N.

Journal:

Russian Journal of Physical Chemistry B, Focus on Physics

Année:

2017

Langue:

english

Fichier:

PDF, 238 KB

english, 2017

39

Quantum-Chemical Analysis of the Structural Phase Transition in Quasi–One-Dimensional Ferroelectrics Pb(H/D)PO4

Dolin, S. P., Mikhailova, T. Yu., Breslavskaya, N. N.

Journal:

Bulletin of the Russian Academy of Sciences: Physics

Année:

2018

Langue:

english

Fichier:

PDF, 176 KB

english, 2018

40

Comparative Quantum-Chemical Analysis of the Structure and Relative Stability of Oxyanions of Main-Group Elements of the Second and Third Periods

Baranov, N. I., Bozhenko, K. V., Breslavskaya, N. N., Mikhailova, T. Yu., Dolin, S. P.

Journal:

Russian Journal of Inorganic Chemistry

Année:

2019

Langue:

english

Fichier:

PDF, 551 KB

english, 2019

41

[AIP The first European conference on computational chemistry (E.C.C.C.1) - Nancy (France) (May 1994)] AIP Conference Proceedings - Simulation of fullerene addends and dopiballs structure and isomerism using the molecular mechanics and semi-empirical quantum chemical calculations

Breslavskaya, N. N., D’yachkov, P. N.

Année:

1995

Langue:

english

Fichier:

PDF, 360 KB

english, 1995

42

[AIP The first European conference on computational chemistry (E.C.C.C.1) - Nancy (France) (May 1994)] AIP Conference Proceedings - Simulation of fullerene addends and dopiballs structure and isomerism using the molecular mechanics and semi-empirical quantum chemical calculations

Breslavskaya, N. N., D’yachkov, P. N.

Année:

1995

Fichier:

PDF, 360 KB

1995

43

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

Dolin, S. P., Mikhailova, T. Yu., Breslavskaya, N. N.

Journal:

Russian Journal of Inorganic Chemistry

Année:

2020

Langue:

english

Fichier:

PDF, 520 KB

english, 2020

44

The Effect of Model Cluster Expansion on the Results of Microscopic Description of the Properties of KDP type H-Bonded Ferroelectrics

Dolin, S. P., Mikhailova, T. Yu., Breslavskaya, N. N.

Journal:

Russian Journal of Inorganic Chemistry

Année:

2020

Fichier:

PDF, 497 KB

2020

45

Isotope Effects Induced by Molecular Compression

Breslavskaya, Natalia N., Buchachenko, Anatoly L.

Journal:

Journal of Physical Chemistry A

Année:

2020

Fichier:

PDF, 1.97 MB

2020

46

Dependence of the Properties of KDP-Type H-Bonded Ferroelectrics on the Cation Nature. Quantum-Chemical Modeling

Dolin, S. P., Mikhailova, T. Yu., Breslavskaya, N. N.

Journal:

Russian Journal of Inorganic Chemistry

Année:

2020

Fichier:

PDF, 342 KB

2020