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231222s2003 xx ||||| 00| ||eng c |
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|a (NLM)12868114
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
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|a Schlegel, H Bernhard
|e verfasserin
|4 aut
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|a Exploring potential energy surfaces for chemical reactions
|b an overview of some practical methods
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|c 2003
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 24.02.2004
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|a Date Revised 15.11.2006
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1514-1527, 2003
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|a Potential energy surfaces form a central concept in the application of electronic structure methods to the study of molecular structures, properties, and reactivities. Recent advances in tools for exploring potential energy surfaces are surveyed. Methods for geometry optimization of equilibrium structures, searching for transition states, following reaction paths and ab initio molecular dynamics are discussed. For geometry optimization, topics include methods for large molecules, QM/MM calculations, and simultaneous optimization of the wave function and the geometry. Path optimization methods and dynamics based techniques for transition state searching and reaction path following are outlined. Developments in the calculation of ab initio classical trajectories in the Born-Oppenheimer and Car-Parrinello approaches are described
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|a Journal Article
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| 650 |
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|a Research Support, Non-U.S. Gov't
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| 650 |
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|a Research Support, U.S. Gov't, Non-P.H.S.
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| 650 |
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|a Review
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| 650 |
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|a Rhodopsins, Microbial
|2 NLM
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 24(2003), 12 vom: 01. Sept., Seite 1514-27
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:24
|g year:2003
|g number:12
|g day:01
|g month:09
|g pages:1514-27
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