Zobrazeno 1 - 10 of 10 pro vyhledávání: '"J. G. FRIPIAT"'
2
Quantum Chemistry and Non-Equilibrium Thermodynamics: Does Chaos Play a Role in Quantum Chemical Calculations?
Autor: J.-M. André, M.-Cl. André, J. G. Fripiat, C. Lambert, Theodore E. Simos, George Maroulis
Publikováno v: AIP Conference Proceedings.
The theory of solitons in polyacetylene chains is reviewed with the emphasis on the force that drives the phenomenon. Then, the origin of bifurcation schemes in non‐equilibrium thermodynamics is summarized. Examples of bifurcations schemes and of c
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::eb4dc8454165c69fc4204dd6e9da9e46
https://doi.org/10.1063/1.2836024
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3
Fourier Representation Methods for Mo̸ller-Plesset Perturbation Theory in One-Dimensionally Periodic Systems
Autor: J. G. Fripiat, J. Delhalle, Frank E. Harris, Theodore E. Simos, George Maroulis
Publikováno v: AIP Conference Proceedings.
Ab initio studies of one‐dimensionally periodic systems are advantageously carried out by methods that employ Fourier representations and the Ewald method for accelerating the lattice sums. This communication desribes the first investigation in whi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5c84ea460ed103cdf7a71fc2637ccdb8
https://doi.org/10.1063/1.2836033
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5
Electron correlation in linear hydrogen chains
Autor: J. Dehalle, J. M. André, J. G. Fripiat
Publikováno v: International Journal of Quantum Chemistry. 23:1179-1189
The Moller–Plesset perturbation technique and configuration interaction methods are applied to linear chains of hydrogens in order to analyze the role of electron correlation on equilibrium geometries and binding energies of these systems.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::951c357de72b6bde040c11c6d9a2714a
https://doi.org/10.1002/qua.560230408
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7
A nonempirical molecular orbital study of the siting and pairing of aluminum in ferrierite
Autor: Janos B. Nagy, P. Galet, Eric G. Derouane, Jean-Marie André, Joseph Delhalle, J. G. Fripiat
Publikováno v: The Journal of Physical Chemistry. 89:1932-1937
Ab initio molecular orbital calculations were performed on model clusters with a geometry derived from the known structure of ferrierite. The data show that siting and pairing of aluminum probably take place preferentially in the six-membered rings.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::444982894075cde02b5ca5b45ab24e48
https://doi.org/10.1021/j100256a024
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