Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor‐like polarizable continuum models-Reference-Cited by-同舟云学术

Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor‐like polarizable continuum models

Published:2018-10-11 Issue:1 Volume:119 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Liu Fang¹²³^ORCID,Sanchez David M.¹²^ORCID,Kulik Heather J.³^ORCID,Martínez Todd J.¹²^ORCID

Affiliation:

1. Department of Chemistry and The PULSE Institute Stanford University Stanford California

2. SLAC National Accelerator Laboratory Menlo Park California

3. Department of Chemical Engineering Massachusetts Institute of Technology Cambridge Massachusetts

Funder

U.S. Department of Energy

National Science Foundation

Burroughs Wellcome Fund

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.25760

Reference128 articles.

1. Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics

2. Polarizable continuum model

3. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

4. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

5. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

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