Effective fragment potential method in Q‐CHEM: A guide for users and developers (English)
- New search for: Ghosh, Debashree
- New search for: Ghosh, Debashree
- New search for: Kosenkov, Dmytro
- New search for: Vanovschi, Vitalii
- New search for: Flick, Joanna
- New search for: Kaliman, Ilya
- New search for: Shao, Yihan
- New search for: Gilbert, Andrew T.B.
- New search for: Krylov, Anna I.
- New search for: Slipchenko, Lyudmila V.
In:
Journal of computational chemistry
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34
, 12
; 1060-1070
;
2013
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ISSN:
- Article (Journal) / Print
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Title:Effective fragment potential method in Q‐CHEM: A guide for users and developers
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Contributors:
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Published in:Journal of computational chemistry ; 34, 12 ; 1060-1070
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Publisher:
- New search for: Wiley
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Place of publication:New York, NY
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Publication date:2013
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 770/3155/3600
- New search for: 35.05 / 35.05
- Further information on Basic classification
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Keywords:
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Classification:
Local classification TIB: 770/3155/3600 BKL: 35.05 / 35.05 Mathematische Chemie, chemische Statistik -
Source:
Table of contents – Volume 34, Issue 12
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.
- 987
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Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC‐XQDPT2, EOM‐CCSD, and TD‐DFT calculationsKornobis, Karina / Kumar, Neeraj / Lodowski, Piotr / Jaworska, Maria / Piecuch, Piotr / Lutz, Jesse J. / Wong, Bryan M. / Kozlowski, Pawel M. et al. | 2013
- 1005
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Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theoryRen, Yanliang / Chi, Bo / Melhem, Osama / Wei, Ke / Feng, Lingling / Li, Yongjian / Han, Xinya / Li, Ding / Zhang, Ying / Wan, Jian et al. | 2013
- 1013
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NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the douglas–kroll–hess hamiltonianYoshizawa, Terutaka / Sakaki, Shigeyoshi et al. | 2013
- 1013
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NMR shielding constants of CuX, AgX, and AuX (XYoshizawa, Terutaka et al. | 2013
- 1024
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Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein‐ligand binding free energiesde Ruiter, Anita / Boresch, Stefan / Oostenbrink, Chris et al. | 2013
- 1035
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Bis‐μ‐oxo and μ‐η2:η2‐peroxo dicopper complexes studied within (time‐dependent) density‐functional and many‐body perturbation theoryRohrmüller, M. / Herres‐Pawlis, S. / Witte, M. / Schmidt, W. G. et al. | 2013
- 1046
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PDECO: Parallel differential evolution for clusters optimizationChen, Zhanghui / Jiang, Xiangwei / Li, Jingbo / Li, Shushen / Wang, Linwang et al. | 2013
- 1060
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Effective fragment potential method in Q‐CHEM: A guide for users and developersGhosh, Debashree / Kosenkov, Dmytro / Vanovschi, Vitalii / Flick, Joanna / Kaliman, Ilya / Shao, Yihan / Gilbert, Andrew T.B. / Krylov, Anna I. / Slipchenko, Lyudmila V. et al. | 2013
- 1071
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Some case studies on application of “rm2” metrics for judging quality of quantitative structure–activity relationship predictions: Emphasis on scaling of response dataRoy, Kunal / Chakraborty, Pratim / Mitra, Indrani / Ojha, Probir Kumar / Kar, Supratik / Das, Rudra Narayan et al. | 2013
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Cover Image, Volume 34, Issue 12| 2013
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Inside Cover, Volume 34, Issue 12| 2013