Calculation of wave‐functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation (English)
- New search for: Ferenczy, György G.
- New search for: Ferenczy, György G.
In:
Journal of Computational Chemistry
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34
, 10
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862-869
;
2013
- Article (Journal) / Electronic Resource
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Title:Calculation of wave‐functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation
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Contributors:Ferenczy, György G. ( author )
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Published in:Journal of Computational Chemistry ; 34, 10 ; 862-869
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Publisher:
- New search for: Wiley Subscription Services, Inc., A Wiley Company
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Publication date:2013-04-05
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Size:8 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 34, Issue 10
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 803
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Acceleration of coarse grain molecular dynamics on GPU architecturesShkurti, Ardita / Orsi, Mario / Macii, Enrico / Ficarra, Elisa / Acquaviva, Andrea et al. | 2013
- 819
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On the performance of long‐range‐corrected density functional theory and reduced‐size polarized LPol‐n basis sets in computations of electric dipole (hyper)polarizabilities of π‐conjugated moleculesBaranowska‐Ła̧czkowska, Angelika / Bartkowiak, Wojciech / Góra, Robert W. / Pawłowski, Filip / Zaleśny, Robert et al. | 2013
- 827
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Spectroscopic fingerprints of toroidal nuclear quantum delocalization via Ab Initio path integral simulationsSchütt, Ole / Sebastiani, Daniel et al. | 2013
- 836
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Simulating GTP:Mg and GDP:Mg with a simple force field: A structural and thermodynamic analysisSimonson, Thomas / Satpati, Priyadarshi et al. | 2013
- 847
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A numerically stable restrained electrostatic potential charge fitting methodZeng, Juan / Duan, LiLi / Zhang, John Z.H. / Mei, Ye et al. | 2013
- 854
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Calculation of wave‐functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equationFerenczy, György G. et al. | 2013
- 862
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Calculation of wave‐functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equationFerenczy, György G. et al. | 2013
- 870
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Assessment of density functional methods for reaction energetics: Iridium‐catalyzed water oxidation as case studyKazaryan, Andranik / Baerends, Evert Jan et al. | 2013
- 879
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Structure‐based redesign of proteins for minimal T‐cell epitope contentChoi, Yoonjoo / Griswold, Karl E. / Bailey‐Kellogg, Chris et al. | 2013
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Cover Image, Volume 34, Issue 10| 2013
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Inside Cover, Volume 34, Issue 10| 2013