Zobrazeno 1 - 10
of 88
pro vyhledávání: '"L. Sandhiya"'
Publikováno v:
i-Manager's Journal on Digital Signal Processing; Jun2024, Vol. 12 Issue 1, p28-32, 5p
Publikováno v:
The Journal of Physical Chemistry A. 126:9564-9576
The gas phase and heterogeneous reaction on mineral dust aerosols of trace gases could significantly affect the tropospheric oxidation capacity and aerosol composition of the atmosphere. In this work, the OH radical-initiated oxidation of a hydrofluo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c926dbf113315463c233c83589986eac
https://doi.org/10.1021/acs.jpca.2c03229
https://doi.org/10.1021/acs.jpca.2c03229
Publikováno v:
The Journal of Physical Chemistry A. 125:10052-10064
The ·OH-initiated reaction mechanism and kinetics of sulfoxaflor were investigated by using electronic structure calculations. The possible hydrogen atom and cyano group abstraction reaction pathways were studied, and the calculated thermochemical p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab0ef2adbc85b8c1142fba6f3c86aa10
https://doi.org/10.1021/acs.jpca.1c05030
https://doi.org/10.1021/acs.jpca.1c05030
Publikováno v:
Angewandte Chemie. 132:6378-6389
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b79beb48d469860184fa02c0be6e632a
https://doi.org/10.1002/ange.201912382
https://doi.org/10.1002/ange.201912382
Autor:
L. Sandhiya, Kittusamy Senthilkumar
Publikováno v:
Physical Chemistry Chemical Physics. 22:26819-26827
The unimolecular decomposition of acetyl peroxy radicals followed by subsequent nitration is known to lead to the formation of peroxy acetyl nitrate (PAN) in the troposphere. Using high level quantum chemical calculations, we show that the acetyl per
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edf6695357179120cbe6fc05ed5cfc1f
https://doi.org/10.1039/d0cp04590j
https://doi.org/10.1039/d0cp04590j
Publikováno v:
The Journal of Physical Chemistry A. 123:8954-8967
Diuron is a herbicide that has been classified as an environmental pollutant because of its harmful effects on living beings and environment. In the present work, the OH-initiated oxidation reaction of diuron is investigated by performing electronic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76ba84fc246629057feb1882f065b83f
https://doi.org/10.1021/acs.jpca.9b04800
https://doi.org/10.1021/acs.jpca.9b04800
Autor:
Hendrik Zipse, L. Sandhiya
Publikováno v:
Chemistry – A European Journal. 25:8604-8611
The reaction profiles for the uni- and bimolecular decomposition of benzyl hydroperoxide have been studied in the context of initiation reactions for the (aut)oxidation of hydrocarbons. The unimolecular dissociation of benzyl hydroperoxide was found
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a225596f979b355feb376a1149ff3b5
https://doi.org/10.1002/chem.201901415
https://doi.org/10.1002/chem.201901415
Publikováno v:
The Journal of Physical Chemistry A. 122:9316-9325
The atmospheric reaction of methyldichloroacetate (MDCA) with OH radical is studied using electronic structure calculations. Five different pathways were considered for the initial reactions, which results in the formation of alkyl radical of MDCA al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::468e22305fe8d0cbf5ccf395fa66ebf0
https://doi.org/10.1021/acs.jpca.8b05223
https://doi.org/10.1021/acs.jpca.8b05223
Publikováno v:
The Journal of Physical Chemistry A. 122:4972-4982
In the present work, the reaction mechanism of two segregated hydrofluoroethers (HFEs), CH3OCF3 (HFE-143a) and CH3OCHF2 (HFE-152a), and a nonsegregated HFE, CHF2OCH2CF3 (HFE-245fa2), with OH radical is studied using electronic structure calculations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::56e9f3a9589f6e42e2b58102cb1f82c0
https://doi.org/10.1021/acs.jpca.8b01890
https://doi.org/10.1021/acs.jpca.8b01890
Publikováno v:
Computational and Theoretical Chemistry. 1131:40-50
A mechanistic study on the H-atom abstraction and C O bond breaking reaction of methyl acetate with Cl atom is investigated by using electronic structure calculations. Three reaction pathways for the initial reactions were identified. Two pathways co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78b9d48a281b500f909875ce87fdb619
https://doi.org/10.1016/j.comptc.2018.03.028
https://doi.org/10.1016/j.comptc.2018.03.028