Small atomic clusters: quantum chemical research of isomeric composition and physical properties
AS Sharipov, BI Loukhovitski - Structural Chemistry, 2019 - Springer
In this review, we give a brief summary of methodological and computational aspects of
determination of structure and different size-dependent properties of small atomic clusters by …
determination of structure and different size-dependent properties of small atomic clusters by …
DFT study of small aluminum and boron hydrides: isomeric composition and physical properties
BI Loukhovitski, SA Torokhov, EE Loukhovitskaya… - Structural Chemistry, 2018 - Springer
The structure, energetics, and physical properties, including rotational constants,
characteristic vibrational temperatures, dipole moment, static polarizability, HOMO-LUMO …
characteristic vibrational temperatures, dipole moment, static polarizability, HOMO-LUMO …
Quantum chemical study of small AlnBm clusters: structure and physical properties
The structure and physical properties, including rotational constants, characteristic
vibrational temperatures, collision diameter, dipole moment, static polarizability, the energy …
vibrational temperatures, collision diameter, dipole moment, static polarizability, the energy …
[HTML][HTML] Using virtualization to protect the proprietary material science applications in volunteer computing
NP Khrapov, VV Rozen, AI Samtsevich… - Open …, 2018 - degruyter.com
USPEX is a world-leading software for computational material design. In essence, USPEX
splits simulation into a large number of workunits that can be processed independently. This …
splits simulation into a large number of workunits that can be processed independently. This …
Volunteer computing for computational materials design
N Khrapov, V Roizen, M Posypkin… - Lobachevskii Journal of …, 2017 - Springer
The problem of crystal structure prediction is very old and does, in fact, constitute the central
problem of theoretical crystal chemistry. In this paper, we discuss the popular USPEX …
problem of theoretical crystal chemistry. In this paper, we discuss the popular USPEX …
Small ternary AlnBmHl clusters: DFT analysis of structure and properties
BI Loukhovitski, AS Sharipov - Structural Chemistry, 2018 - Springer
Using a stochastic multistep algorithm, a systematic search for the lowest energy structures
and different isomeric forms of atomic Al n B m H l clusters with n+ m≤ 4 (n≥ 1, m≥ 1) and …
and different isomeric forms of atomic Al n B m H l clusters with n+ m≤ 4 (n≥ 1, m≥ 1) and …
[HTML][HTML] Система добровольных вычислений для компьютерного дизайна материалов
АР Оганов, МА Посыпкин, ВВ Ройзен… - … технологии и ИТ …, 2016 - cyberleninka.ru
Кристаллическая структура вещества является наиболее важным носителем
информации о веществе зная структуру, можно предсказать огромное число его …
информации о веществе зная структуру, можно предсказать огромное число его …
Область научных интересов
НЛ Мацко - uspex-team.org
Мацко Никита Леонидович Дата рождения: 17.08.1984 Тел.: +7 903 144-06-92, email:
matsko@lpi. Page 1 Мацко Никита Леонидович Дата рождения: 17.08.1984 Тел.: +7 903 …
matsko@lpi. Page 1 Мацко Никита Леонидович Дата рождения: 17.08.1984 Тел.: +7 903 …
[引用][C] Carbon Dioxide Capture Capabilities of Calcium Oxide and Carbon Nanotube: an Abinitio Study
PT Kibet - 2017 - erepository.uonbi.ac.ke
ABSTRACT Calcium oxide (CaO) and Carbon nanotube (CNT) have attracted a lot of
attention as materials that can be used to trap carbon dioxide (CO2) molecule in the …
attention as materials that can be used to trap carbon dioxide (CO2) molecule in the …