Zobrazeno 1 - 10
of 124
pro vyhledávání: '"Gary E., Douberly"'
Publikováno v:
Molecular Physics.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2785f49a731b805f91442cce34c334f4
https://doi.org/10.1080/00268976.2022.2086934
https://doi.org/10.1080/00268976.2022.2086934
Publikováno v:
Physical Chemistry Chemical Physics. 23:26837-26842
Four different reaction pathways are initially located for the reaction of Cl atom plus water trimer Cl + (H2O)3 → HCl + (H2O)2OH using a standard DFT method. As found for the analogous fluorine reaction, the geometrical and energetic results for t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e938574dc5a0ceeafb435238d1bf2922
https://doi.org/10.1039/d1cp04309a
https://doi.org/10.1039/d1cp04309a
Autor:
James M. Begley, Gustavo J. R. Aroeira, Justin M. Turney, Gary E. Douberly, Henry F. Schaefer
Publikováno v:
The Journal of Chemical Physics. 158:034302
Criegee intermediates, formed from the ozonolysis of alkenes, are known to have a role in atmospheric chemistry, including the modulation of the oxidizing capacity of the troposphere. Although studies have been conducted since their discovery, the sy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c413398ac109fe8f51cde11d71900794
https://doi.org/10.1063/5.0127588
https://doi.org/10.1063/5.0127588
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(47)
Four different reaction pathways are initially located for the reaction of Cl atom plus water trimer Cl + (H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8ceb7d0ca82573304eddf82f9ae329b7
https://pubmed.ncbi.nlm.nih.gov/34817485
https://pubmed.ncbi.nlm.nih.gov/34817485
Publikováno v:
The journal of physical chemistry. A. 125(41)
The utility of high energy density materials (HEDMs) comes from their thermodynamic properties which arise from specific structural features that contribute to energy storage. Studies of such structural features seek to increase our understanding of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3bf8f26d40c5103cebb370d0175750b
https://pubmed.ncbi.nlm.nih.gov/34613743
https://pubmed.ncbi.nlm.nih.gov/34613743
Autor:
Justin M. Turney, Caroline Sargent, Gary E. Douberly, Peter R. Franke, Henry F. Schaefer, Henry F. Mull
Publikováno v:
Molecular Physics. 119
Four constitutional isomers of diindium dihydride have been studied utilising rigorous quantum mechanical methods. Geometries were optimised with the CCSD(T) method using the aug-cc-pwCVTZ basis se...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::14e0ca60005f6e4993b1f73f2d0c6d8e
https://doi.org/10.1080/00268976.2021.1979675
https://doi.org/10.1080/00268976.2021.1979675
Publikováno v:
Molecular Physics. 119
Oxywater(H 2OO) is an intermediate in the oxidation of hydrogen peroxide (HOOH), and along with its relatives H 2SS and H 2SeSe, plays an important role in atmospheric and biochemical processes. In...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18c843fe6ae4e18550658ac942e49b1d
https://doi.org/10.1080/00268976.2021.1976429
https://doi.org/10.1080/00268976.2021.1976429
Publikováno v:
The Journal of Physical Chemistry A. 123:3558-3568
Helium-solvated ethylperoxy radicals (CH3CH2OO•) are formed via the in situ reaction between 2A' ethyl radical and 3Σg- dioxygen. The reactants are captured sequentially through the droplet pick-up technique. Helium droplets are doped with ethyl r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0d527f14dc9629275d8fa2e1185da7c
https://doi.org/10.1021/acs.jpca.9b01867
https://doi.org/10.1021/acs.jpca.9b01867
Publikováno v:
Physical Chemistry Chemical Physics. 21:10914-10922
Three constitutional isomers of both Ca2H2 and Ca2H4 have been characterized with molecular electronic structure theory. Correlation methods as complete as CCSDT(Q) and basis sets as large as cc-pwCV5Z have been used to converge the relative energies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::42e8118c11a93e3a1691ddac9617ec72
https://doi.org/10.1039/c9cp01643k
https://doi.org/10.1039/c9cp01643k
Publikováno v:
The Journal of Chemical Physics. 157:084311
Butyl radicals ( n-, s-, i-, and tert-butyl) are formed from the pyrolysis of stable precursors (1-pentyl nitrite, 2-methyl-1-butyl nitrite, isopentyl nitrite, and azo- tert-butane, respectively). The radicals are doped into a beam of liquid helium d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0b81da0b0a770a045bff3cf506b76de
https://doi.org/10.1063/5.0102287
https://doi.org/10.1063/5.0102287