Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Xing-Feng Tan"'
Publikováno v:
Research, Vol 7 (2024)
Quantification of kinetics parameters is indispensable for atmospheric modeling. Although theoretical methods can offer a reliable tool for obtaining quantitative kinetics for atmospheric reactions, reliable predictions are often limited by computati
Externí odkaz:
https://doaj.org/article/aed7a7bdf24441c6afbd63cbcaa9ac0d
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(16)
In the secondary organic aerosol formation, exploring the formation of nucleation precursors is of paramount importance for understanding the secondary organic aerosol formation. Here, we report new mechanistic pathways for the formation of organosul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffa5a5ebe3355d9f2e0a3981197025ea
https://pubmed.ncbi.nlm.nih.gov/32285054
https://pubmed.ncbi.nlm.nih.gov/32285054
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:
RSC Advances. 7:56211-56219
We have investigated the hydrogen atom transfer processes of CH3O to CH2OH without catalyst and with water, ammonia, and hydrofluoric acid as catalysts using ab initio methods, density functional theory (DFT) methods, and canonical variational transi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a960cd3572c4f5c093aee000f2cd2ce
https://doi.org/10.1039/c7ra09167b
https://doi.org/10.1039/c7ra09167b
Publikováno v:
International Journal of Chemical Kinetics. 49:130-139
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::286e70871c93b115842ff702804765ab
https://doi.org/10.1002/kin.21062
https://doi.org/10.1002/kin.21062
Publikováno v:
Chinese Journal of Chemical Physics. 29:325-334
The mechanisms and kinetics of the gas phase reactions that the hydrogen atom in formyl fluoride (FCHO) abstracted by OH in the presence of water, formic acid (FA), or sulfuric acid (SA) are theoretically investigated at the CCSD(T)/6-311++G(3df, 3pd
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::922088126ae3f3ea956090a7036d32a1
https://doi.org/10.1063/1674-0068/29/cjcp1509187
https://doi.org/10.1063/1674-0068/29/cjcp1509187
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
New insights in atmospheric acid-catalyzed gas phase hydrolysis of formaldehyde: a theoretical study
Publikováno v:
RSC Advances. 5:32941-32949
The gas phase hydrolysis of HCHO catalyzed via nitric acid and acetic acid, the typical atmospheric acids has been theoretically investigated using M06-2X, CCSD(T), and CCSD(T)-F12A theoretical methods using the 6-311++G(d,p), aug-cc-pVTZ, and VTZ-F1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2ca3517f7b01f83fbe2d21c801ed7547
https://doi.org/10.1039/c5ra04118j
https://doi.org/10.1039/c5ra04118j