Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes-Reference-Cited by-同舟云学术

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes

Published:2014-11-21 Issue:12 Volume:10 Page:5640-5650
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wang Bo¹,Li Shaohong L.¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry, Chemical Theory Center, Inorganometallic Catalyst Design Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct500790p

Reference69 articles.

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3. Free Energies of Hydration from a Generalized Born Model and an All-Atom Force Field

4. Quantitative Structure-Antitumor Activity Relationships of Camptothecin Analogues: Cluster Analysis and Genetic Algorithm-Based Studies

5. QSPR models of boiling point, octanol–water partition coefficient and retention time index of polycyclic aromatic hydrocarbons

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