Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Paul G. Hipes"'
Autor:
Paul G. Hipes
Publikováno v:
Physical Review B. 83
Fixed-node diffusion Monte Carlo (FN-DMC) is an accurate and useful method for estimating the wave function and the energy of the quantum ground state of a many-fermion system. However, it has been shown that difficulties with the method may occur wh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0fcf3c892edc9fa522575bdc3ed32648
https://doi.org/10.1103/physrevb.83.195118
https://doi.org/10.1103/physrevb.83.195118
Publikováno v:
Theoretica Chimica Acta. 79:225-239
In this paper we describe the solution of the quantum mechanical equation for the scattering of an atom by a diatomic molecule on a high-performance distributed-memory parallel supercomputer, using the method of symmetrized hyperspherical coordinates
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de64c0756dae3afc7c25916f41f8d995
https://doi.org/10.1007/bf01113694
https://doi.org/10.1007/bf01113694
Quantum mechanical reactive scattering using a high-performance distributed-memory parallel computer
Publikováno v:
Chemical Physics Letters. 168:429-440
We have performed accurate three-dimensional quantum mechanical reactive scattering calculations for the H + H 2 system on the Caltech/JPL Mark IIIfp 64 processor hypercube, using the method of symmetrized hyperspherical coordinates and local hypersp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c98545c4c9680d46d4f1d29b61e5a8cf
https://doi.org/10.1016/0009-2614(90)85140-8
https://doi.org/10.1016/0009-2614(90)85140-8
Publikováno v:
Australian Journal of Physics. 45:325
We review recent progress in the study of low-energy collisions between electrons and polyatomic molecules which has resulted from the application of distributed-memory parallel computing to this challenging problem. Recent studies of electronically
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d80f6090905bb7482006f4e361e1101
https://doi.org/10.1071/ph920325
https://doi.org/10.1071/ph920325
Publikováno v:
The Journal of Chemical Physics. 81:3542-3545
We present three sets of calculations for the thermal rate constants of the collinear reaction I+HI-->IH+I: accurate quantum mechanics, conventional transition state theory (TST), and variational transition state theory (VTST). This reaction differs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99a648a1818be91a3864d2cd48df855b
https://doi.org/10.1063/1.448082
https://doi.org/10.1063/1.448082
Publikováno v:
Chemical Physics Letters. 154:155-164
An efficient numerical method of calculating surface functions for accurate quantum mechanical three-dimensional reactive scattering using symmetrized hyper-spherical coordinates has been developed. This method is at least 20 times faster than the fi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f6f56cef957334f0a5926de52575cd9
https://doi.org/10.1016/s0009-2614(89)87279-3
https://doi.org/10.1016/s0009-2614(89)87279-3
Autor:
Aron Kuppermann, Paul G. Hipes
Publikováno v:
The Journal of Physical Chemistry. 90:3630-3634
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fff19b965de718fd58bbde9cfd1f8c1f
https://doi.org/10.1021/j100407a033
https://doi.org/10.1021/j100407a033
Autor:
Gwi Suk Heo, Sang Ihn Kang, Byungki Son, Lyndra J. Bills, Richard A. Bartsch, Yung Liu, Paul G. Hipes
Publikováno v:
The Journal of Organic Chemistry. 48:4864-4869
Synthetic routes to eight highly lipophilic crown ether carboxylic acids are described. Structural variations within this series of crown ether carboxylic acids include changes in the crown ether cavity size, the lipophilic group attachment site, and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9cba95e73cd74258503227da8eb04808
https://doi.org/10.1021/jo00173a016
https://doi.org/10.1021/jo00173a016
Autor:
Aron Kuppermann, Paul G. Hipes
Publikováno v:
Chemical Physics Letters. 133:1-7
Accurate quantum mechanical three-dimensional reactive scattering calculations for the J = 0 partial wave of the H + H2 system for total energies up to 1.6 eV have been performed using symmetrized hyperspherical coordinates. Six resonances were found
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::32c6f9244fd70cd6d5c293d2fab89e86
https://doi.org/10.1016/0009-2614(87)80043-x
https://doi.org/10.1016/0009-2614(87)80043-x
Publikováno v:
Chemical Physics Letters. 157:440-446
We have performed accurate quantum mechanical three-dimensional reactive scattering calculations for both parities of the J = 1 partial wave of the H + H2 system up to total energies of 1.75 eV. The collision lifetime resonance spectra for both J = 0
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9078753a8a3b7e031b480faffdc84789
https://doi.org/10.1016/0009-2614(89)87278-1
https://doi.org/10.1016/0009-2614(89)87278-1