Отрывок: To this end, we proposed and benchmarked a “bottom-up” approach. First, highly accurate multi-level procedures W2-F12 and/or W1-F12 in conjunction with the atomization energy approach were utilized for smaller species. In turn, for medium-sized species (up to 24 non-H atoms), these values were complemented with the enthalpies of isode...
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dc.date.accessioned2022-10-06 14:28:30-
dc.date.available2022-10-06 14:28:30-
dc.date.issued2022ru
dc.identifierRU\НТБ СГАУ\490140ru
dc.identifier.citationModern predictive quantum chemical calculations for thermochemistry and decomposition kinetics of energetic materials // International Conference on Physics and Chemistry of Combustion and in Extreme Environments (Samara, Russia, 12-16 July 2022) / V. N. Azyazov, A. M. Mayorova. - Samara : Publishing OOO “Insoma-Press”, 2022. - P. 40.ru
dc.identifier.urihttp://repo.ssau.ru/handle/International-Conference/Modern-predictive-quantum-chemical-calculations-for-thermochemistry-and-decomposition-kinetics-of-energetic-materials-98822-
dc.language.isoengru
dc.sourceInternational Conference on Physics and Chemistry of Combustion and in Extreme Environments (Samara, Russia, 12-16 July 2022)ru
dc.titleModern predictive quantum chemical calculations for thermochemistry and decomposition kinetics of energetic materialsru
dc.typeTextru
dc.textpartTo this end, we proposed and benchmarked a “bottom-up” approach. First, highly accurate multi-level procedures W2-F12 and/or W1-F12 in conjunction with the atomization energy approach were utilized for smaller species. In turn, for medium-sized species (up to 24 non-H atoms), these values were complemented with the enthalpies of isode...-
Располагается в коллекциях: International Conference on Combustion Physics and Chemistry

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