Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Herald Of Technologi...arrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
Herald Of Technological University
Article . 2014
Data sources: CyberLeninka - Russian open access scientific library
Claim

This Research product is the result of merged Research products in OpenAIRE.

You have already added 0 works in your ORCID record related to the merged Research product.

Анализ качества расчёта стандартных энтальпий некоторых реакций при помощи программного пакета TeraChem

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2014 Russian Publisher:Федеральное государственное бюджетное образовательное учреждение высшего профессионального образования «Казанский национальный исследовательский технологический университет»Journal:Вестник Казанского технологического университета (issn: 1998-7072, Copyright policy )

Анализ качества расчёта стандартных энтальпий некоторых реакций при помощи программного пакета TeraChem

Abstract

В работе проведено сравнение качества расчёта стандартных энтальпий реакций при помощи программного пакета TeraChem c ранее полученными расчётными данными с использованием классических программных пакетов. В качестве примера выбраны реакции радикального распада некоторых нитросоединений и реакция Дильса-Альдера циклоприсоединения C 5H 6 к фуллерену C 60.In the present work the quality of standard enthalpy calculations using TeraChem program package was compared with previous data obtained with classic program packages. The reaction of radical dissociation of some nitrocompounds and the Diels-Alder reaction of C 60 fullerene with C 5H 6 were used as examples.

Keywords

ТЕРМОХИМИЯ,THERMOCHEMISTRY,КВАНТОВАЯ ХИМИЯ,QUANTUM CHEMISTRY,ГРАФИЧЕСКИЙ УСКОРИЕЛЬ,CUDA,TERACHEM,GPU

  • BIP!
    Impact byBIP!
    citations
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    		 Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    		 Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
gold