Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in strongly H-bonded complexes-Reference-Cited by-同舟云学术

Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in strongly H-bonded complexes

Published:1997-03 Issue:9 Volume:106 Page:3633-3642
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Tuñón I.,Martins-Costa M. T. C.,Millot C.,Ruiz-López M. F.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.473457

Reference69 articles.

1. Calculations of chemical processes in solutions

2. Calculations of chemical processes in solutions

3. Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potential

4. Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potential

5. Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials

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