Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Phil Pendergast"'
Autor:
Richard C. Liedtke, Peter A. Kollman, Edward F. Hayes, Phil Pendergast, Stephen Rothenberg, Maurice E. Schwartz
Publikováno v:
International Journal of Quantum Chemistry. 10:77-83
The concept of a quantum chemical system (QCS) as a viable and useful tool in quantum chemical calculations requires that the system be continuously modified and expanded to handle new developments. The MOLE QCS, as originally conceived, was designed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff5c00fc2cc95cc3b2e616a6a033b87e
https://doi.org/10.1002/qua.560100807
https://doi.org/10.1002/qua.560100807
Publikováno v:
The Journal of Chemical Physics. 102:4461-4471
The Parker and Pack method for calculating accurate three‐dimensional reactive scattering information uses adiabatically adjusting, principal axes hyperspherical (APH) coordinates to reduce the three‐dimensional Schrodinger equation to a set of c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3a9a7b7a6d7fd596eedc06514c44e2e
https://doi.org/10.1063/1.469494
https://doi.org/10.1063/1.469494
Publikováno v:
Journal of Computational Physics. 113:201-214
Implementation of the adiabatically adjusting, principal axis hyperspherical coordinate (APH) approach of Parker and Pack for three-dimensional reactive scattering requires solution of a series of two-dimensional (2D) surface eigenproblems. A new alg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c29ea6278aaeb1f0a96f1678734a8ca2
https://doi.org/10.1006/jcph.1994.1130
https://doi.org/10.1006/jcph.1994.1130
Publikováno v:
The Journal of Chemical Physics. 100:2728-2742
The bending‐corrected rotating linear model (BCRLM) is used to investigate the reaction of neon with H+2 (v=0–3) using three different fits to the abinitio potential‐energy surface computed by Urban, Jaquet, and Staemmler. Numerous long‐lived
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4174ec29a6817ed3339c040da3d53741
https://doi.org/10.1063/1.466467
https://doi.org/10.1063/1.466467
Publikováno v:
The Journal of Chemical Physics. 98:4543-4547
Three different functional forms are fit to a calculated coupled electron pair approach potential energy surface for the reaction Ne+H2+→NeH++H. Minimum energy pathways and stationary points of the various fits are discussed.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::31ca013894cf6c1dda165c049f4c4b34
https://doi.org/10.1063/1.465015
https://doi.org/10.1063/1.465015
Autor:
Edward F. Hayes, Phil Pendergast
Publikováno v:
Journal of Computational Physics. 26:236-242
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3e0ff82e3938d509f040367fe4d49305
https://doi.org/10.1016/0021-9991(78)90094-3
https://doi.org/10.1016/0021-9991(78)90094-3
Autor:
Phil Pendergast, William H. Fink
Publikováno v:
Journal of Computational Physics. 14:286-300
The nature of two-electron integral transformations as a major stumbling block to configuration interaction calculations is discussed. An N5 general procedure utilizing positional algorithms for all members of specially ordered lists of partial summa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b885bbb139abf351648eee0383b656a1
https://doi.org/10.1016/0021-9991(74)90054-0
https://doi.org/10.1016/0021-9991(74)90054-0
Publikováno v:
The Journal of Chemical Physics. 71:124-128
A procedure for carrying out the Buenker–Peyerimhoff extrapolation using perturbation theory natural orbitals (PTNO’s) is presented. This procedure is then applied to the H2O and HeH2+ systems within the framework of a configuration space compris
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c728de7837777d3f0977517039273411
https://doi.org/10.1063/1.438110
https://doi.org/10.1063/1.438110
Autor:
William H. Fink, Phil Pendergast
Publikováno v:
Journal of the American Chemical Society. 98:648-655
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da08a23307759aaec3491deac18eb5f1
https://doi.org/10.1021/ja00419a002
https://doi.org/10.1021/ja00419a002
Publikováno v:
Genetics. 113:967-984
We evaluated the three catalytic activities of tyrosinase and one activity of dopachrome conversion factor (DCF) in extracts made from skins of 6-day-old yellow and nonyellow mice. At least one of the catalytic activities of tyrosinase and of DCF cor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::967cd36dc1f23f3e33879881d48ccbfe
https://doi.org/10.1093/genetics/113.4.967
https://doi.org/10.1093/genetics/113.4.967