Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields-Reference-Cited by-同舟云学术

Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields

Published:2021-06-15 Issue:7 Volume:17 Page:4435-4448
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Goldman Nir¹²^ORCID,Kweon Kyoung E.¹^ORCID,Sadigh Babak¹,Heo Tae Wook¹^ORCID,Lindsey Rebecca K.¹^ORCID,Pham C. Huy¹,Fried Laurence E.¹^ORCID,Aradi Bálint³^ORCID,Holliday Kiel¹,Jeffries Jason R.¹,Wood Brandon C.¹

Affiliation:

1. Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States

2. Department of Chemical Engineering, University of California, Davis, Davis, California 95616, United States

3. Bremen Center for Computational Materials Science, Universität Bremen, P.O.B. 330440, Bremen D-28334, Germany

Funder

Lawrence Livermore National Laboratory

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00172

Reference76 articles.

1. Carbon Coating Precedes SWCNT Nucleation on Silicon Nanoparticles: Insights from QM/MD Simulations

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5. Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions

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