Электронная библиотека (репозиторий) Томского государственного университета
2015 | ab initio расчеты

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Add   Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials
Authors: Sangiovanni, D. G. | Steneteg, P. | Hultman, Lars | Abrikosov, Igor A. | Alling, B.
Source: Physical Review B. 2015. Vol. 91, № 5. P. 054301-1-054301-17
Type: статьи в журналах
Date: 2015
Description: We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in ... More
Add   Fourier transform 12CH3D spectra in the region 3800 - 8000 cm-1. Direct comparison to ab initio calculation
Authors: Daumont, L. | Rey, Michaël | Grouiez, B. | Albora, G. | Régalia, L. | Tyuterev, Vladimir G. | Nikitin, Andrei V. | Thomas, Xavier
Source: The Twenty-fourth Colloquium on High Resolution Molecular Spectroscopy, Dijon, France, August 24–28, 2015. Dijon, 2015. P. 231-232
Type: статьи в сборниках
Date: 2015
Add   Мультипольные моменты и высшие поляризуемости молекул: методика и некоторые результаты ab initio расчета
Authors: Калугина, Юлия Николаевна | Черепанов, Виктор Николаевич
Source: Оптика атмосферы и океана. 2015. Т. 28, № 5. С. 436-442
Type: статьи в журналах
Date: 2015
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   Ab initio calculation of ro-vibrational spectra for GeH4 molecule
Authors: Rodina, A. A. | Rey, Michaël | Tyuterev, Vladimir G. | Nikitin, Andrei V.
Source: XVIII Simposium and School on High Resolusion Molecular Spectroscopy HighRus-2015, June 30 – July 4, 2015 : Abstracts of Reports. Tomsk, 2015. P. 32
Type: статьи в сборниках
Date: 2015
Add   О моделировании поверхностей потенциальной энергии для молекулярной спектроскопии
Authors: Кочанов, Роман Викторович | Ташкун, Сергей Анатольевич | Тютерев, Владимир Григорьевич
Source: Оптика атмосферы и океана. 2015. Т. 28, № 5. С. 391-407
Type: статьи в журналах
Date: 2015
Add   Millimeter-wave measurements and ab initio calculations of the NH3-CO complex
Authors: Surin, L. A. | Schlemmer, S. | Dolgov, A. A. | Tarabukin, I. V. | Panfilov, V. A. | Kalugina, Yulia N. | Faure, A. | van der Avoird, A. | Potapov, A.
Source: XVIII Simposium and School on High Resolusion Molecular Spectroscopy HighRus-2015, June 30 – July 4, 2015 : Abstracts of Reports. Tomsk, 2015. P. 24
Type: статьи в сборниках
Date: 2015
Add   Ab initio calculations of energy levels and ro-vibrational spectra for SiH4 molecule
Authors: Nikitin, Andrei V. | Rey, Michaël | Tyuterev, Vladimir G. | Chizhmakova, Y. S.
Source: The Twenty-fourth Colloquium on High Resolution Molecular Spectroscopy, Dijon, France, August 24–28, 2015. Dijon, 2015. P. 334
Type: статьи в сборниках
Date: 2015
Add   Accurate first-principles spectra predictions for ethylene from full 12D ab initio surfaces
Authors: Delahaye, Thibault | Rey, Michaël | Tyuterev, Vladimir G. | Szalay, P. G. | Nikitin, Andrei V.
Source: The Twenty-fourth Colloquium on High Resolution Molecular Spectroscopy, Dijon, France, August 24–28, 2015. Dijon, 2015. P. 148
Type: статьи в сборниках
Date: 2015
Add   Ab initio study of the CH4-Ar potential and induced dipole surfaces: true bound dimer content and collision-induced absorption
Authors: Kalugina, Yulia N. | Lokshtanov, S. E. | Vigasin, A. A.
Source: The Twenty-fourth Colloquium on High Resolution Molecular Spectroscopy, Dijon, France, August 24–28, 2015. Dijon, 2015. P. 269
Type: статьи в сборниках
Date: 2015
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