Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Mark P. McGrath"'
Publikováno v:
PLoS ONE, Vol 12, Iss 12, p e0189515 (2017)
To evaluate the concordance between clinic-collected extra-genital specimens and self-collected mailed-in extra-genital specimens among participants seeking sexually transmitted infection testing at a free clinic in Hollywood, CA.A convenience sample
Externí odkaz:
https://doaj.org/article/d02329432ad245beb48fa587ee9d7c62
Autor:
Mark P. McGrath, F. S. Rowland
Publikováno v:
The Journal of Physical Chemistry A. 106:8191-8200
Usefully accurate rate constant data are calculated ab initio for the four titled unimolecular reactions. The issue of what levels of electronic structure theory are necessary to obtain near quantitative agreement with the observed rate constants is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e199e3a7af50ee47ccabb43292cb683
https://doi.org/10.1021/jp020986u
https://doi.org/10.1021/jp020986u
Publikováno v:
Chemical Physics Letters. 314:501-507
The potential energy curves for the valence states of the HeNe+ ion have been reinvestigated with the goal of resolving an apparent disagreement between experimental and theoretical values of the ground electronic state bond length and bond energy. I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9cf5d28ea982478c51bc7ad57d23cc30
https://doi.org/10.1016/s0009-2614(99)01179-3
https://doi.org/10.1016/s0009-2614(99)01179-3
Publikováno v:
The Journal of Physical Chemistry A. 102:3127-3133
Compared to measurements, atmospheric models have overestimated [ClO]/[HCl] and [ClONO2]/[HCl] in the upper and middle stratosphere, respectively, and consequently have predicted lower [O3] than observed. It is believed that a minor branch that produ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9da8432f816b498e57e9d86337eda9b
https://doi.org/10.1021/jp9808476
https://doi.org/10.1021/jp9808476
Publikováno v:
The Journal of Chemical Physics. 107:5016-5021
Gaussian-3 (G3) theory is extended to molecules containing the third-row nontransition elements K, Ca, Ga–Kr. Basis sets compatible with those used in G3 theory for molecules containing first- and second-row atoms have been derived. The G3 average
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2914757bf9736e300967959074b5ca05
https://doi.org/10.1063/1.474865
https://doi.org/10.1063/1.474865
Autor:
Mark P. McGrath
Publikováno v:
The Journal of chemical physics. 138(9)
The periodic torsional, electric dipole moment (EDM) functions μ(φ) = ∑m = 0pmcos (m + 1∕2)φ, of the atmospherically significant molecules HOOH and ClOOCl, have been derived from calculations at the CCSD(T) (coupled-cluster singles and doubles
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a2d834d30a75952c50a2becd5031897
https://pubmed.ncbi.nlm.nih.gov/23485292
https://pubmed.ncbi.nlm.nih.gov/23485292
Autor:
Larry A. Curtiss, Mark P. McGrath, Jean‐Philippe Blaudeau, Nancy E. Davis, Robert C. Binning, Leo Radom
Publikováno v:
The Journal of Chemical Physics. 103:6104-6113
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::11fecaab97bd0ad017b07d2dbd498db5
https://doi.org/10.1063/1.470438
https://doi.org/10.1063/1.470438
Publikováno v:
The Journal of Chemical Physics. 103:1878-1885
Basis sets have been developed for carrying out G2 calculations on bromine‐ and iodine‐containing molecules using all‐electron (AE) calculations and quasirelativistic energy‐adjusted spin–orbit‐averaged seven‐valence–electron effectiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e813d8c83bb3e51d655e7a41a41b51a
https://doi.org/10.1063/1.469712
https://doi.org/10.1063/1.469712
Publikováno v:
The Journal of Physical Chemistry. 97:7947-7954
After considering all possible connectivities for structural isomers of molecular formula ClO[sub 3] on the doublet ROHF/6-31 G(d) potential energy surface, four minimum energy structures were identified and studied further at some or all of the ROHF
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9708653c2debc4de42cdf1234f65bfed
https://doi.org/10.1021/j100132a025
https://doi.org/10.1021/j100132a025
Publikováno v:
The Journal of Organic Chemistry. 57:4847-4850
Ab initio molecular orbital calculations indicate that the C 13 H 20 hydrocarbon, bowlane (tetracyclo[3.3.3.1 3,10 1 7,10 ]tridecane), has a C 2 structure (3b) in which the C-C bonds at the quaternary carbon makes angles of 4.6 o , 4.6 o , 15.9 o , a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::677280849e45c1c05afea22f663ea2da
https://doi.org/10.1021/jo00044a018
https://doi.org/10.1021/jo00044a018