Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian-Reference-Cited by-同舟云学术

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

Published:2011-01-06 Issue:2 Volume:7 Page:496-514
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ghysels An¹,Woodcock H. Lee¹,Larkin Joseph D.¹,Miller Benjamin T.¹,Shao Yihan¹,Kong Jing¹,Neck Dimitri Van¹,Speybroeck Veronique Van¹,Waroquier Michel¹,Brooks Bernard R.¹

Affiliation:

1. Center for Molecular Modeling, Ghent University, Technologiepark 903, 9052 Zwijnaarde, Belgium, Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue, CHE 205, Tampa, Florida 33620-5240, United States, Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States, and Q-Chem Inc., 5001 Baum Blvd, Suite 690, Pittsburgh, Pennsylvania 15213, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100473f

Reference77 articles.

1. Fessenden, R. J.; Fessenden, J. S.Organic chemistry,4thed.Brooks/Cole Publishing Company:Belmont, CA, 1990; pp323−339.

2. Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

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