Zobrazeno 1 - 10
of 46
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
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
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
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
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.
Autor:
Edward F. Hayes, Phil Pendergast
Publikováno v:
Journal of Computational Physics. 26:236-242
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
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
Autor:
William H. Fink, Phil Pendergast
Publikováno v:
Journal of the American Chemical Society. 98:648-655
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