Combining a Dissociative Water Model with a Hybrid QM/MM Approach—A Simulation Strategy for the Study of Proton Transfer Reactions in Solution-Reference-Cited by-同舟云学术

Combining a Dissociative Water Model with a Hybrid QM/MM Approach—A Simulation Strategy for the Study of Proton Transfer Reactions in Solution

Published:2012-03-30 Issue:10 Volume:8 Page:3586-3595
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hofer Thomas S.¹,Hitzenberger Manuel¹,Randolf Bernhard R.¹

Affiliation:

1. Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300062k

Reference67 articles.

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