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Journal Articles

Selective uptake and desorption of carbon dioxide in carbon honeycombs of different sizes

N. V. Krainyukova, D. G. Diachenko, E. A. Kotomin

Low Temp. Phys. 50, 97–102 (2024)

https://doi.org/10.1063/10.0023898

Published: January 2024

View articletitled, Selective uptake and desorption of carbon dioxide in carbon honeycombs of different sizes

Journal Articles

Comparative ab initio calculations of SrTiO₃, BaTiO₃, PbTiO₃, and SrZrO₃ (001) and (111) surfaces as well as oxygen vacancies

R. I. Eglitis, E. A. Kotomin, A. I. Popov, S. P. Kruchinin, Ran Jia

Low Temp. Phys. 48, 80–88 (2022)

https://doi.org/10.1063/10.0008968

Published: January 2022

View articletitled, Comparative ab initio calculations of SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) and (111) surfaces as well as oxygen vacancies

Journal Articles

Ab initio calculations of structural, electronic and vibrational properties of BaTiO₃ and SrTiO₃ perovskite crystals with oxygen vacancies

L. L. Rusevich, E. A. Kotomin, G. Zvejnieks, A. I. Popov

Low Temp. Phys. 46, 1185–1195 (2020)

https://doi.org/10.1063/10.0002472

Published: December 2020

View articletitled, Ab initio calculations of structural, electronic and vibrational properties of BaTiO3 and SrTiO3 perovskite crystals with oxygen vacancies

Journal Articles

Low temperature structural transformations on the (001) surface of SrTiO₃ single crystals

N. V. Krainyukova, V. O. Hamalii, A. V. Peschanskii, A. I. Popov, E. A. Kotomin

Low Temp. Phys. 46, 740–750 (2020)

https://doi.org/10.1063/10.0001372

Published: July 2020

View articletitled, Low temperature structural transformations on the (001) surface of SrTiO3 single crystals

Journal Articles

The first principles calculations of CO₂ adsorption on ( 10 1 ¯ 0 ) ZnO surface

A. B. Usseinov, A. T. Akilbekov, E. A. Kotomin, A. I. Popov, D. D. Seitov, K. A. Nekrasov, Sh. G. Giniyatova, Zh. T. Karipbayev

AIP Conf. Proc. 2174, 020181 (2019)

https://doi.org/10.1063/1.5134332

Published: December 2019

View articletitled, The first principles calculations of CO2 adsorption on ( 10 1 ¯ 0 ) ZnO surface

Journal Articles

Theoretical analysis of the kinetics of low-temperature defect recombination in alkali halide crystals

V. N. Kuzovkov, A. I. Popov, E. A. Kotomin, A. M. Moskina, E. Vasilchenko, A. Lushchik

Low Temp. Phys. 42, 588–593 (2016)

https://doi.org/10.1063/1.4959018

Published: July 2016

View articletitled, Theoretical analysis of the kinetics of low-temperature defect recombination in alkali halide crystals

Journal Articles

Atomistic theory of mesoscopic pattern formation induced by bimolecular surface reactions between oppositely charged molecules

V. N. Kuzovkov, E. A. Kotomin, G. Zvejnieks

J. Chem. Phys. 135, 224503 (2011)

https://doi.org/10.1063/1.3664862

Published: December 2011

View articletitled, Atomistic theory of mesoscopic pattern formation induced by bimolecular surface reactions between oppositely charged molecules

Journal Articles

The non-equilibrium charge screening effects in diffusion-driven systems with pattern formation

V. N. Kuzovkov, E. A. Kotomin, M. Olvera de la Cruz

J. Chem. Phys. 135, 034702 (2011)

https://doi.org/10.1063/1.3613622

Published: July 2011

View articletitled, The non-equilibrium charge screening effects in diffusion-driven systems with pattern formation

Journal Articles

Ab initio modeling of spin and charge ordering and lattice dynamics in CaFeO 3 crystals

V. E. Alexandrov, E. A. Kotomin, J. Maier, R. A. Evarestov

J. Chem. Phys. 129, 214704 (2008)

https://doi.org/10.1063/1.3030976

Published: December 2008

View articletitled, Ab initio modeling of spin and charge ordering and lattice dynamics in CaFeO 3 crystals

Journal Articles

Quantum chemical modeling of electron and hole polarons in ABO₃ perovskites

R. I. Eglitis, E. A. Kotomin, G. Borstel, V. S. Vikhnin

AIP Conf. Proc. 677, 204–209 (2003)

https://doi.org/10.1063/1.1609955

Published: August 2003

View articletitled, Quantum chemical modeling of electron and hole polarons in ABO3 perovskites

Journal Articles

Calculations of Perovskite Polar Surface Structures

E. Heifets, R. I. Eglitis, E. A. Kotomin, W. A. Goddard, III, G. Borstel

AIP Conf. Proc. 677, 210–219 (2003)

https://doi.org/10.1063/1.1609956

Published: August 2003

View articletitled, Calculations of Perovskite Polar Surface Structures

Journal Articles

Large‐scale quantum chemical modeling of the phase transitions in KTN solid solutions

R. I. Eglitis, D. Fuks, S. Dorfman, E. A. Kotomin, G. Borstel, V. A. Trepakov

AIP Conf. Proc. 677, 231–240 (2003)

https://doi.org/10.1063/1.1609958

Published: August 2003

View articletitled, Large‐scale quantum chemical modeling of the phase transitions in KTN solid solutions

Journal Articles

Ab initio Calculations for SrTiO₃ (100) Surface Structure

E. Heifets, R. I. Eglitis, E. A. Kotomin, G. Borstel

AIP Conf. Proc. 626, 285–293 (2002)

https://doi.org/10.1063/1.1499578

Published: August 2002

View articletitled, Ab initio Calculations for SrTiO3 (100) Surface Structure

Journal Articles

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

E. Heifets, R. I. Eglitis, E. A. Kotomin, G. Borstel

AIP Conf. Proc. 582, 201–210 (2001)

https://doi.org/10.1063/1.1399705

Published: August 2001

View articletitled, First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

Journal Articles

First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO 3 and Li impurities in KTaO 3

R. I. Eglitis, E. A. Kotomin, A. V. Postnikov, N. E. Christensen, G. Borstel

AIP Conf. Proc. 436, 207–216 (1998)

https://doi.org/10.1063/1.56293

Published: June 1998

View articletitled, First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO 3 and Li impurities in KTaO 3

Journal Articles

The kinetics of the bimolecular A+B→0 reaction in condensed matter: Effects of non‐equilibrium charge screening

V. N. Kuzovkov, E. A. Kotomin, W. von Niessen

J. Chem. Phys. 105, 9486–9492 (1996)

https://doi.org/10.1063/1.472782

Published: December 1996

View articletitled, The kinetics of the bimolecular A+B→0 reaction in condensed matter: Effects of non‐equilibrium charge screening

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Selective uptake and desorption of carbon dioxide in carbon honeycombs of different sizes

Comparative ab initio calculations of SrTiO₃, BaTiO₃, PbTiO₃, and SrZrO₃ (001) and (111) surfaces as well as oxygen vacancies

Ab initio calculations of structural, electronic and vibrational properties of BaTiO₃ and SrTiO₃ perovskite crystals with oxygen vacancies

Low temperature structural transformations on the (001) surface of SrTiO₃ single crystals

The first principles calculations of CO₂ adsorption on ( 10 1 ¯ 0 ) ZnO surface

Theoretical analysis of the kinetics of low-temperature defect recombination in alkali halide crystals

Atomistic theory of mesoscopic pattern formation induced by bimolecular surface reactions between oppositely charged molecules

The non-equilibrium charge screening effects in diffusion-driven systems with pattern formation

Ab initio modeling of spin and charge ordering and lattice dynamics in CaFeO 3 crystals

Quantum chemical modeling of electron and hole polarons in ABO₃ perovskites

Calculations of Perovskite Polar Surface Structures

Large‐scale quantum chemical modeling of the phase transitions in KTN solid solutions

Ab initio Calculations for SrTiO₃ (100) Surface Structure

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO 3 and Li impurities in KTaO 3

The kinetics of the bimolecular A+B→0 reaction in condensed matter: Effects of non‐equilibrium charge screening

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