Zobrazeno 1 - 10
of 32
pro vyhledávání: '"George Vacek"'
Publikováno v:
CHIMIA, Vol 51, Iss 3 (1997)
The World Wide Web (WWW, Web) has blossomed as an information distribution media in both the public and private sectors; the electronic-information technologies are also revolutionizing educational-program development and dissemination. This work pre
Externí odkaz:
https://doaj.org/article/534735f688494cbab1e6f3be7912f3ee
Autor:
Jeffrey K. Ng, Pankaj Vats, Elyn Fritz‐Waters, Stephanie Sarkar, Eleanor I. Sams, Evin M. Padhi, Zachary L. Payne, Shawn Leonard, Marc A. West, Chandler Prince, Lee Trani, Marshall Jansen, George Vacek, Mehrzad Samadi, Timothy T. Harkins, Craig Pohl, Tychele N. Turner
Publikováno v:
Human mutationREFERENCES.
Detection of de novo variants (DNVs) is critical for studies of disease-related variation and mutation rates. To accelerate DNV calling, we developed a graphics processing units-based workflow. We applied our workflow to whole-genome sequencing data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84529f41b627f6701c481a3894458f4c
https://pubmed.ncbi.nlm.nih.gov/36054329
https://pubmed.ncbi.nlm.nih.gov/36054329
Autor:
Jeffrey K. Ng, Pankaj Vats, Elyn Fritz-Waters, Stephanie Sarkar, Eleanor I. Sams, Evin M. Padhi, Zachary L. Payne, Shawn Leonard, Marc A. West, Chandler Prince, Lee Trani, Marshall Jansen, George Vacek, Mehrzad Samadi, Timothy T. Harkins, Craig Pohl, Tychele N. Turner
Detection of de novo variants (DNVs) is critical for studies of disease-related variation and mutation rates. We developed a GPU-based workflow to rapidly call DNVs (HAT) and demonstrated its effectiveness by applying it to 4,216 Simons Simplex Colle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16ce4003b1ce3f9fe134c3f9cc67934c
https://doi.org/10.1101/2021.05.27.445979
https://doi.org/10.1101/2021.05.27.445979
Publikováno v:
Microscopy and Microanalysis. 24:1882-1883
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d5f9401a3d428045f8435c7575af0c5c
https://doi.org/10.1017/s1431927618009893
https://doi.org/10.1017/s1431927618009893
Publikováno v:
Chemical Physics Letters. 310:189-194
Based upon ligand-field theory, an algorithm to create high-quality initial-guess wavefunctions for organometallic systems leads to the ground state 88% of the time for HF and 92% for DFT. In contrast, calculations starting from a Huckel guess were s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f65ffe40bac2c9a54418aab90766bfdc
https://doi.org/10.1016/s0009-2614(99)00722-8
https://doi.org/10.1016/s0009-2614(99)00722-8
Autor:
George Vacek, Paul von Ragué Schleyer, Peter R. Schreiner, Henry F. Schaefer, John M. Galbraith, Horst M. Sulzbach
Publikováno v:
Journal of Computational Chemistry. 18:126-138
The five energetically lowest minima on the potential energy surface of N-acetyl-N′-methylalaninamide were optimized at the Becke3LYP/DZd level of theory to compare these density functional theory results with the literature findings at restricted
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86455dba96ead3c1ade54017677d9851
https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<126::aid-jcc12>3.0.co
https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<126::aid-jcc12>3.0.co
Autor:
Paul von RaguéSchleyer, Jan Urban, Joan Q. Huang, George Vacek, Peter R. Schreiner, Jerzy Leszczynski
Publikováno v:
Chemical Physics Letters. 264:441-448
The staggered and eclipsed conformers of the title compounds were optimized at the HF, MP2, B3LYP, and CISD levels of theory utilizing polarized triple-ζ basis sets; CCSD(T) single points were computed for the CISD structures. All experimental geome
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8b0de51378eda1398590f9b04573bc44
https://doi.org/10.1016/s0009-2614(96)01341-3
https://doi.org/10.1016/s0009-2614(96)01341-3
Autor:
George Vacek
Publikováno v:
Molecular Physics. 89:315-329
In 1987, Seiler et al. (1987, Angew. Chem. Int. Edn Engl., 26, 1175) reported the observation of an eclipsed Csp3-CH3 bond in the low-temperature X-ray analysis of a crystalline trihydrate tricyclic orthoamide. This contrasts with the observed stagge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff5285cb08f34a46e7c1f357d5b4e16e
https://doi.org/10.1080/002689796174155
https://doi.org/10.1080/002689796174155
Autor:
Yukio Yamaguchi, John F. Stanton, George Vacek, Jürgen Gauss, Henry F. Schaefer, C. David Sherrill
Publikováno v:
The Journal of Chemical Physics. 104:8507-8515
The cis–trans isomerization reaction on the T2 surface of acetylene and the lowest excited singlet state of acetylene, A 1Au, are investigated by ab initio electronic structure theory. We report optimized geometries, dipole moments, and harmonic vi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b4838c98f99a570f7095be34e049eb53
https://doi.org/10.1063/1.471658
https://doi.org/10.1063/1.471658
Publikováno v:
The Journal of Chemical Physics. 104:1774-1778
P. Dupre, R. Jost, M. Lombardi, P. G. Green, E. Abramson, and R. W. Field have observed anomalous behavior of the anticrossing density in the Zeeman anticrossing (ZAC) spectra of gas phase A 1Au acetylene in the 42 200 to 45 300 cm−1 energy range.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8e9524ded494d9cf3dd6a678086461b
https://doi.org/10.1063/1.471646
https://doi.org/10.1063/1.471646