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Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support

  • Published:2023-08-30 Issue:18 Volume:19 Page:6471-6483
  • ISSN:1549-9618
  • Container-title:Journal of Chemical Theory and Computation
  • language:en
  • Short-container-title:J. Chem. Theory Comput.

Author:

Vuong Van-Quan1ORCID,Lee Ka Hung1ORCID,Savara Aditya A.2ORCID,Fung Victor3ORCID,Irle Stephan14ORCID

Affiliation:

1. Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, Tennessee 37996, United States

2. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

3. Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

4. Computational Sciences & Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

Funder

Basic Energy Sciences

University of Tennessee, Knoxville

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications
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