Literature DB >> 19006357

A modified MSEVB force field for protonated water clusters.

R Kumar1, R A Christie, K D Jordan.   

Abstract

A multistate empirical valence bond (MSEVB) model for protonated water clusters, which incorporates the TIP4P water model, is presented. This model which is designated MSEVB4P represents a significant improvement over the original model of Voth et al. (J. Phys. Chem. B 1998, 102, 5547) which was based on the TIP3P water model and a smaller improvement over the recently introduced MSEVB3 model (J. Phys. Chem. B 2008, 112, 467) which is based on the SPC/Fw (J. Chem. Phys. 2006, 124, 024503) water model.

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Year:  2009        PMID： 19006357     DOI： 10.1021/jp8066475

Source DB:  PubMed          Journal:  J Phys Chem B        ISSN： 1520-5207            Impact factor:   2.991


  4 in total

1.  Quantum mechanical force field for water with explicit electronic polarization.

Authors:  Jaebeom Han; Michael J M Mazack; Peng Zhang; Donald G Truhlar; Jiali Gao
Journal:  J Chem Phys       Date:  2013-08-07       Impact factor: 3.488

2.  Atomic forces for geometry-dependent point multipole and gaussian multipole models.

Authors:  Dennis M Elking; Lalith Perera; Robert Duke; Thomas Darden; Lee G Pedersen
Journal:  J Comput Chem       Date:  2010-11-30       Impact factor: 3.376

3.  Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water.

Authors:  Puja Goyal; Marcus Elstner; Qiang Cui
Journal:  J Phys Chem B       Date:  2011-04-28       Impact factor: 2.991

4.  Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models.

Authors:  Puja Goyal; Hu-Jun Qian; Stephan Irle; Xiya Lu; Daniel Roston; Toshifumi Mori; Marcus Elstner; Qiang Cui
Journal:  J Phys Chem B       Date:  2014-09-16       Impact factor: 2.991
  4 in total

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