Literature DB >> 15547940

Charge distribution in the water molecule--a comparison of methods.

F Martin1, H Zipse.   

Abstract

The charge distribution in the water molecule has been analyzed using a broad variety of basis sets, four different quantum mechanical methods (Hartree-Fock, Becke3LYP, MP2, and QCISD), and six population analysis methods (Mulliken, NPA, AIM, CHELPG, Merz-Kollman, and Resp). The influence of the molecular structure on the calculated atomic charges has been studied using small perturbations of the experimentally determined structure.

Entities:  

Mesh：

Substances：

Year:  2005        PMID： 15547940     DOI： 10.1002/jcc.20157

Source DB:  PubMed          Journal:  J Comput Chem        ISSN： 0192-8651            Impact factor:   3.376


  17 in total

Review 1.  Permeability of the Blood-Brain Barrier: Molecular Mechanism of Transport of Drugs and Physiologically Important Compounds.

Authors:  Clifford W Fong
Journal:  J Membr Biol       Date:  2015-02-13       Impact factor: 1.843

Review 2.  Biomolecular electrostatics and solvation: a computational perspective.

Authors:  Pengyu Ren; Jaehun Chun; Dennis G Thomas; Michael J Schnieders; Marcelo Marucho; Jiajing Zhang; Nathan A Baker
Journal:  Q Rev Biophys       Date:  2012-11       Impact factor: 5.318

3.  Molecular properties of the PCO radical: heat of formation and the isomerization pathways.

Authors:  Rommel B Viana; Amanda R Guimarães; Aguinaldo R de Souza; Albérico B F da Silva
Journal:  J Mol Model       Date:  2014-02-08       Impact factor: 1.810

4.  Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom-metal interaction.

Authors:  Ahmad Nazmi Rosli; Maizathul Akmam Abu Bakar; Vannajan Sanghiran Lee; Sharifuddin Md Zain; Mohd Rais Ahmad; Ninie Suhana Abdul Manan; Yatimah Alias; Pei Meng Woi
Journal:  J Mol Model       Date:  2014-08-23       Impact factor: 1.810

5.  Computational Modeling of Human Paraoxonase 1: Preparation of Protein Models, Binding Studies, and Mechanistic Insights.

Authors:  Toby T Sanan; Sivaramakrishnan Muthukrishnan; Jeremy M Beck; Peng Tao; Carrigan J Hayes; Tamara C Otto; Douglas M Cerasoli; David E Lenz; Christopher M Hadad
Journal:  J Phys Org Chem       Date:  2010-04-01       Impact factor: 2.391

6.  Metal-doped graphene layers composed with boron nitride-graphene as an insulator: a nano-capacitor.

Authors:  Majid Monajjemi
Journal:  J Mol Model       Date:  2014-10-31       Impact factor: 1.810

7.  Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O.

Authors:  Silmar A do Monte; Railton B de Andrade; Elizete Ventura; Sidney R de Santana
Journal:  J Mol Model       Date:  2011-04-28       Impact factor: 1.810

8.  AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ON AB INITIO TARGET DATA.

Authors:  Lei Huang; Benoît Roux
Journal:  J Chem Theory Comput       Date:  2013-08-13       Impact factor: 6.006

9.  Role of charge transfer in the structure and dynamics of the hydrated proton.

Authors:  Jessica M J Swanson; Jack Simons
Journal:  J Phys Chem B       Date:  2009-04-16       Impact factor: 2.991

10.  Plausible Pnicogen Bonding of epi-Cinchonidine as a Chiral Scaffold in Catalysis.

Authors:  Zakir Ullah; Kang Kim; Arramshetti Venkanna; Hye Su Kim; Moon Il Kim; Mi-Hyun Kim
Journal:  Front Chem       Date:  2021-07-06       Impact factor: 5.221
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.