Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Da-sen Ren"'
Publikováno v:
Physical Chemistry Chemical Physics. 20:7701-7709
Elucidating atmospheric oxidation mechanisms and the reaction kinetics of atmospheric compounds is of great importance and necessary for atmospheric modeling and the understanding of the formation of atmospheric organic aerosols. While the hydrolysis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd4bd2412f07a1999d271135ab00ef9b
https://doi.org/10.1039/c7cp07312g
https://doi.org/10.1039/c7cp07312g
Publikováno v:
ChemistrySelect. 1:1421-1430
The OH + H2SO4…NH3, NH2 + H2SO4, and NH2 + H2SO4…H2O reactions have been theoretically investigated using high-accuracy quantum chemical methods and conventional transition state theory. The calculation results reveal that remarkable tunneling ef
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c271de4d4107e03ae294941553d467fa
https://doi.org/10.1002/slct.201600194
https://doi.org/10.1002/slct.201600194
Publikováno v:
Environmental Chemistry. 17:457
Environmental context The detailed mechanism of hydrolysis of gas-phase ketene to form acetic acid is critical for understanding the formation of certain atmospheric contaminants. This study explores the effect of nitric acid and water on the hydroly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ff2d68e9b5bee125030b8d9d874ca07
https://doi.org/10.1071/en19202
https://doi.org/10.1071/en19202
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(11)
Elucidating atmospheric oxidation mechanisms and the reaction kinetics of atmospheric compounds is of great importance and necessary for atmospheric modeling and the understanding of the formation of atmospheric organic aerosols. While the hydrolysis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::98cb9020fc7fd9914db99afe04beda4a
https://pubmed.ncbi.nlm.nih.gov/29498386
https://pubmed.ncbi.nlm.nih.gov/29498386
Autor:
Bo Long, Zheng-Wen Long, Weijun Zhang, Xing-Feng Tan, Da-sen Ren, Wei-Xiong Zhao, Chun-Ran Chang
Publikováno v:
The Journal of Physical Chemistry A. 117:5106-5116
The gas-phase reactions of sulfuric acid catalyzed hydrolysis of formaldehyde and formaldehyde with sulfuric acid and H2SO4···H2O complex are investigated employing the high-level quantum chemical calculations with M06-2X and CCSD(T) theoretical m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06ea5d3153fd8cd1322893c6dfcdb9fa
https://doi.org/10.1021/jp312844z
https://doi.org/10.1021/jp312844z
Publikováno v:
Computational and Theoretical Chemistry. 964:248-256
The quantum chemical methods are employed to investigate the reactions of glyoxal with the HO2 radical and the HO2 and H2O. There are twelve complexes found herein, whose stabilized energies are in the range of −3.8 kcal/mol to −12.3 kcal/mol. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::82fa4942eaa8640a44ef78bb878db027
https://doi.org/10.1016/j.comptc.2011.01.003
https://doi.org/10.1016/j.comptc.2011.01.003
Publikováno v:
The Journal of Physical Chemistry A. 115:1350-1357
The reactions of H2SO4 with the OH radical without water and with water are investigated employing the quantum chemical calculations at the B3LYP/6-311+G(2df,2p) and MP2/aug-cc-pv(T+d)z levels of theory, respectively. The calculated results show that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74eae18289c4e1013cd861fbe70402fd
https://doi.org/10.1021/jp107550w
https://doi.org/10.1021/jp107550w
Publikováno v:
Chinese Journal of Chemical Physics. 24:16-21
The G3 and CBS-QB3 theoretical methods are employed to study the decomposition of CF3OH into FCFO and HF by water, water dimmer, and ammonia. The decomposition of CF3OH into FCFO and HF is unlikely to occur in the atmosphere due to the high activated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b987297e3511b1e5d3e8f1cfdfc6e8b
https://doi.org/10.1088/1674-0068/24/01/16-21
https://doi.org/10.1088/1674-0068/24/01/16-21
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 956:44-49
The quantum chemical calculations are applied to study the reactions of OH with the naked glyoxal and glyoxal with the single water molecule added. The computed results predict that the activated barriers for the H-abstraction of glyoxal by OH are re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::61cae828c35aba0e28d0f93f6796b142
https://doi.org/10.1016/j.theochem.2010.06.021
https://doi.org/10.1016/j.theochem.2010.06.021
Publikováno v:
Chemical Physics Letters. 492:214-219
The ab initio methods are employed to study the decomposition of CF 3 OH by the HO 2 , HO 2 and water, and, HO 2 and HF. The five pre-reactive complexes are found, whose stabilities are computed to be −4.4 to −11.7 kcal/mol at the CCSD(T)//B3LYP/
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3efada8ea96f167abb2aa1c438a8f03f
https://doi.org/10.1016/j.cplett.2010.04.052
https://doi.org/10.1016/j.cplett.2010.04.052