Zobrazeno 1 - 10 of 3 953 pro vyhledávání: '"Potential energy hypersurface"'
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NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface
Autor: Ingebrigtsen, Trond S., Toxvaerd, Søren, Heilmann, Ole J., Schrøder, Thomas B., Dyre, Jeppe C.
Publikováno v: J. Chem. Phys. 135, 104101 (2011)
An algorithm is derived for computer simulation of geodesics on the constant potential-energy hypersurface of a system of N classical particles. First, a basic time-reversible geodesic algorithm is derived by discretizing the geodesic stationarity co
Externí odkaz: http://arxiv.org/abs/1012.3447
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3
A prelude to building mathematical models for polypeptide folding: analysis on the conformational potential energy hypersurface cross-sections of N-acetyl-glycyl-glycine-N′-methylamide
Autor: Adrian Roy L. Valdez, David H. Setiadi, Imre G. Csizmadia, John Justine S. Villar, Logine Negm, Béla Viskolcz, Anita Rágyanszki
Publikováno v: Canadian Journal of Chemistry. 96:912-921
Finding a relationship on how a three-dimensional protein folds from its linear amino acid chain gets more complex with increasing chain length, so working on a smaller peptide conformational problem can provide initial ideas on what are the main mol
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::57d21dcd7956bc6db2ec250e11325d9d
https://doi.org/10.1139/cjc-2018-0017
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4
Akademický článek
NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface.
Autor: Ingebrigtsen, Trond S.1, Toxvaerd, So\ren1, Heilmann, Ole J.1, Schro\der, Thomas B.1, Dyre, Jeppe C.1
Publikováno v: Journal of Chemical Physics. 9/14/2011, Vol. 135 Issue 10, p104101. 9p.
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5
Akademický článek
Gas-phase reaction between calcium monocation and fluoromethane: Analysis of the potential energy hypersurface and kinetics calculations.
Autor: Varela-Álvarez, Adrián1, Rayón, V. M.2, Redondo, P.2, Barrientos, C.2, Sordo, José A.1 jasg@uniovi.es
Publikováno v: Journal of Chemical Physics. 10/14/2009, Vol. 131 Issue 14, p144309. 11p. 2 Diagrams, 9 Charts, 2 Graphs.
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6
Akademický článek
The H+5 potential energy hypersurface: Characterization of ten distinct energetically low-lying stationary points.
Autor: Yamaguchi, Yukio, Gaw, Jeffrey F., Remington, Richard B., Schaefer, Henry F.
Publikováno v: Journal of Chemical Physics. 5/1/1987, Vol. 86 Issue 9, p5072. 10p.
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7
Akademický článek
The GaOH–HGaO potential energy hypersurface and the necessity of correlating the 3d electrons.
Autor: Richards, Claude A., Yamaguchi, Yukio, Kim, Seung-Joon, Schaefer, Henry F.
Publikováno v: Journal of Chemical Physics. 6/1/1996, Vol. 104 Issue 21, p8516. 8p.
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8
Akademický článek
The ethylenedione anion: Elucidation of the intricate potential energy hypersurface.
Autor: Thomas, J. Russell, DeLeeuw, Bradley J., O’Leary, Paul, Schaefer, Henry F., Duke, Brian J., O’Leary, Brian
Publikováno v: Journal of Chemical Physics. 4/22/1995, Vol. 102 Issue 16, p6525. 12p.
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9
Akademický článek
High level ab initio study on the ground state potential energy hypersurface of the HCO+–COH+ system.
Autor: Yamaguchi, Yukio, Richards, Claude A., Schaefer, Henry F.
Publikováno v: Journal of Chemical Physics. 11/15/1994, Vol. 101 Issue 10, p8945. 10p.
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10
Akademický článek
Isomerization reactions on the lowest potential energy hypersurface of triplet vinylidene and triplet acetylene.
Autor: Vacek, George, Thomas, J. Russell, DeLeeuw, Bradley J., Yamaguchi, Yukio, Schaefer, Henry F.
Publikováno v: Journal of Chemical Physics. 3/15/1993, Vol. 98 Issue 6, p4766. 11p.
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