Literature DB >> 11749341

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations.

O Engkvist1, P O Astrand, G Karlström.   

Abstract

Year:  2000        PMID： 11749341     DOI： 10.1021/cr9900477

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


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  8 in total

1.  Efficient treatment of induced dipoles.

Authors:  Andrew C Simmonett; Frank C Pickard; Yihan Shao; Thomas E Cheatham; Bernard R Brooks
Journal:  J Chem Phys       Date:  2015-08-21       Impact factor: 3.488

Review 2.  Classical electrostatics for biomolecular simulations.

Authors:  G Andrés Cisneros; Mikko Karttunen; Pengyu Ren; Celeste Sagui
Journal:  Chem Rev       Date:  2013-08-27       Impact factor: 60.622

3.  Ab initio carbon capture in open-site metal-organic frameworks.

Authors:  Allison L Dzubak; Li-Chiang Lin; Jihan Kim; Joseph A Swisher; Roberta Poloni; Sergey N Maximoff; Berend Smit; Laura Gagliardi
Journal:  Nat Chem       Date:  2012-08-19       Impact factor: 24.427

4.  Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.

Authors:  Zhifeng Jing; Rui Qi; Chengwen Liu; Pengyu Ren
Journal:  J Chem Phys       Date:  2017-10-28       Impact factor: 3.488

5.  Polarizable intermolecular potentials for water and benzene interacting with halide and metal ions.

Authors:  Fabien Archambault; Christophe Chipot; Ignacio Soteras; F Javier Luque; Klaus Schulten; François Dehez
Journal:  J Chem Theory Comput       Date:  2009-01-01       Impact factor: 6.006

6.  An empirical extrapolation scheme for efficient treatment of induced dipoles.

Authors:  Andrew C Simmonett; Frank C Pickard; Jay W Ponder; Bernard R Brooks
Journal:  J Chem Phys       Date:  2016-10-28       Impact factor: 3.488

7.  Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

Authors:  Louis Lagardère; Luc-Henri Jolly; Filippo Lipparini; Félix Aviat; Benjamin Stamm; Zhifeng F Jing; Matthew Harger; Hedieh Torabifard; G Andrés Cisneros; Michael J Schnieders; Nohad Gresh; Yvon Maday; Pengyu Y Ren; Jay W Ponder; Jean-Philip Piquemal
Journal:  Chem Sci       Date:  2017-11-27       Impact factor: 9.825

8.  A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy.

Authors:  Fernando Jiménez-Grávalos; Dimas Suárez
Journal:  J Chem Theory Comput       Date:  2021-07-19       Impact factor: 6.006
  8 in total

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