Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid-Reference-Cited by-同舟云学术

Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid

Published:2012-01-09 Issue:2 Volume:8 Page:498-508
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bjornsson Ragnar¹,Bühl Michael¹

Affiliation:

1. School of Chemistry, North Haugh, University of St. Andrews, St. Andrews, Fife, UK KY16 9ST, United Kingdom

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200824r

Reference130 articles.

1. Accurate and efficient method for the treatment of exchange in a plane-wave basis

2. Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

3. QM/MM Methods for Biological Systems

4. On the Convergence of QM/MM Energies

5. QM/MM Methods for Biomolecular Systems

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