Электронная библиотека (репозиторий) Томского государственного университета
статьи в журналах

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Add   Cтабилизированный ротатор и основы его теории
Authors: Попов, Игорь Павлович
Source: Вестник Томского государственного университета. Математика и механика. 2023. № 83. С. 143-150
Type: статьи в журналах
Date: 2023
Description: Определены механический аналог циклотронного движения и схема соответствующего устройства – стабилизированного ротатора. Установлено, что собственная частота вращения стабилизированного ротатора строг ... More
Add   Analysis of radial cross sections of the potential energy of the interacting O3–O2 complex
Authors: Egorov, Oleg V. | Kalugina, Yulia N.
Source: Russian physics journal. 2022. Vol. 65, № 3. P. 403-409
Type: статьи в журналах
Date: 2022
Add   DNA kinks behavior in the potential pit-trap
Authors: Krasnobaeva, Larisa A. | Yakushevich, Ludmila V.
Source: AIMS Biophysics. 2022. Vol. 9, № 2. P. 130-146
Type: статьи в журналах
Date: 2022
Description: For better understanding the role of dynamic factors in the DNA functioning, it is important to study the internal mobility of DNA and, in particular, the movement of nonlinear conformational distorti ... More
Add   High resolution infrared spectroscopy in support of ozone atmospheric monitoring and validation of the potential energy function
Authors: Barbe, Alain | Mikhailenko, Semen N. | Starikova, Evgeniya N. | Tyuterev, Vladimir G.
Source: Molecules. 2022. Vol. 27, № 3. P. 911 (1-51)
Type: статьи в журналах
Date: 2022
Description: The first part of this review is a brief reminder of general information concerning atmospheric ozone, particularly related to its formation, destruction, observations of its decrease in the stratosph ... More
Add   Ab initio study of the O3–N2 complex: Potential energy surface and rovibrational states
Authors: Kalugina, Yulia N. | Egorov, Oleg V. | van der Avoird, Ad
Source: Journal of chemical physics. 2021. Vol. 155, № 5. P. 054308-1-054308-12
Type: статьи в журналах
Date: 2021
Description: The formation and destruction of O3 within the Chapman cycle occurs as a result of inelastic collisions with a third body. Since N2 is the most abundant atmospheric molecule, it can be considered as t ... More
Add   Collisional excitation of NH by H2: Potential energy surface and scattering calculations
Authors: Pirlot, Paul | Kalugina, Yulia N. | Ramachandran, Ragav | Raffy, Guillaume | Dagdigian, Paul J. | Lique, François
Source: Journal of chemical physics. 2021. Vol. 155, № 13. P. 134303-1-134303-9
Type: статьи в журналах
Date: 2021
Add   Fitting potential energy and induced dipole surfaces of the van der Waals complex CH4–N2 using non-product quadrature grids
Authors: Finenko, Artem A. | Chistikov, Daniil N. | Kalugina, Yulia N. | Conway, Eamon K. | Gordon, Iouli E.
Source: Physical chemistry chemical physics. 2021. Vol. 23, № 34. P. 18475-18494
Type: статьи в журналах
Date: 2021
Add   Potential energy surfaces of adsorption and migration of transition metal atoms on nanoporus materials: The case of nanoporus bigraphene and G-C3N4
Authors: Melchakova, Iuliia A | Nikolaeva, Kristina M. | Kovaleva, Evgenia A. | Tomilin, Felix N. | Ovchinnikov, Sergey G. | Tchaikovskaya, Olga N. | Avramov, Pavel V. | Kuzubov, Alexander A.
Source: Applied surface science. 2021. Vol. 540. P. 148223 (1-9)
Type: статьи в журналах
Date: 2021
Description: Abstract First-row transition metal (TM) atoms adsorption and migration on nanoporus 2D materials like bigraphene with double vacancies and g-C3N4 as the active sites for TM nanocluster’s growth was s ... More
Add   Кинетическая энергия электронов и потенциальная энергия атомов с открытой электронной оболочкой в базисе слейтеровских функций
Authors: Байрамова, Дилбар Бурза кызы
Source: Известия высших учебных заведений. Физика. 2020. Т. 63, № 3. С. 44-50
Type: статьи в журналах
Date: 2020
Description: С помощью метода Хартри – Фока – Рутана была вычислена кинетическая энергия электронов и потенциальная энергия атома азота с открытой электронной оболочкой в базисе слейтеровских функций. Получено так ... More
Add   О решении Шварцшильда с учетом модели темной энергии
Authors: Закиров, Урал Нуриевич
Source: Известия высших учебных заведений. Физика. 2019. Т. 62, № 10. С. 187-190
Type: статьи в журналах
Date: 2019
Description: На основе общей теории относительности предложено решение сферически-симметричного поля с учетом модели темной энергии; рассмотрена внешняя и внутренняя задача. Для частицы в поле коллапсара на основе ... More
Add   Extreme values of elastic strain and energy in sine-Gordon multi-kink collisions
Authors: Askari, Alidad | Saadatmand, Danial | Dmitriev, Sergey V. | Marjaneh, Aliakbar Moradi
Source: The European physical journal B. 2018. Vol. 91, № 1. P. 22 (1-9)
Type: статьи в журналах
Date: 2018
Description: In our recent study the maximal values of kinetic and potential energy densities that can be achieved in the collisions of N slow kinks in the sine-Gordon model were calculated analytically (for N=1,2 ... More
Add   First fully ab initio potential energy surface of methane with a spectroscopic accuracy
Authors: Nikitin, Andrei V. | Rey, Michaël | Tyuterev, Vladimir G.
Source: Journal of Chemical Physics. 2016. Vol. 145, № 11. P. 114309-1-114309-16
Type: статьи в журналах
Date: 2016
Description: Full 9-dimensional ab initio potential energy surfaces for the methane molecule are constructed using extended electronic structure coupled-cluster calculations with various series of basis sets follo ... More
Add   Full-dimensional potential energy and dipole moment surfaces of GeH4 molecule and accurate first-principle rotationally resolved intensity predictions in the infrared
Authors: Nikitin, Andrei V. | Rodina, Alena A. | Krishna, Balasubramoniam Murali | Tyuterev, Vladimir G. | Rey, Michaël
Source: The Journal of Physical Chemistry A. 2016. Vol. 120, № 45. P. 8983-8997
Type: статьи в журналах
Date: 2016
Description: Nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) of the germane molecule are constructed using extended ab initio CCSD(T) calculations at 19 882 points. PES analytical r ... More
Add   A new ab initio potential energy surface for the collisional excitation of N 2H+by H2
Authors: Spielfiedel, Annie | Kalugina, Yulia N. | Scribano, Yohann | Balança, Christian | Lique, Francois | Feautrier, Nicole | Senent, Maria Luisa
Source: Journal of chemical physics. 2015. Vol. 143, № 2. P. 024301-1-024301-10
Type: статьи в журналах
Date: 2015
Description: We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H+ and H2 molecules. A preliminary study of the reactivity of N2H+ with H2 shows that neglecting rea ... More
Add   Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces
Authors: Rey, Michaël | Nikitin, Andrei V. | Tyuterev, Vladimir G.
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2015. Vol. 164. P. 207-220
Type: статьи в журналах
Date: 2015
Description: Accurate basis set convergence of first-principles predictions of rotationally resolved spectra at high energy range is a common challenging issue for variational methods. In this paper, a detailed co ... More
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