Literature DB >> 20486691

Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

Kevin E Riley1, Michal Pitonák, Petr Jurecka, Pavel Hobza.   

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Year:  2010        PMID： 20486691     DOI： 10.1021/cr1000173

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  68 in total

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Review 4.  Molecular modeling of nucleic acid structure: energy and sampling.

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Journal:  Curr Protoc Nucleic Acid Chem       Date:  2001-05

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Authors:  Petr Dobeš; Jindřich Fanfrlík; Jan Rezáč; Michal Otyepka; Pavel Hobza
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6.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
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7.  Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture.

Authors:  Wei Gao; Jiqing Jiao; Huajie Feng; Xiaopeng Xuan; Liuping Chen
Journal:  J Mol Model       Date:  2012-11-23       Impact factor: 1.810

8.  Ground- and excited-state stability of the conformers of 3,5-dinitrocatechol and its complexes with W(VI) and V(V): combined theoretical and experimental study.

Authors:  V B Delchev; K B Gavazov; I G Shterev
Journal:  J Mol Model       Date:  2014-12-10       Impact factor: 1.810

9.  The accuracy of quantum chemical methods for large noncovalent complexes.

Authors:  Robert Sedlak; Tomasz Janowski; Michal Pitoňák; Jan Rezáč; Peter Pulay; Pavel Hobza
Journal:  J Chem Theory Comput       Date:  2013-08-13       Impact factor: 6.006

10.  Hydrogen bonded and stacked geometries of the temozolomide dimer.

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Journal:  J Mol Model       Date:  2016-03-14       Impact factor: 1.810
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