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An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation.
J Chem Inf Model. 2023 Jan 23;63(2):412-431. doi: 10.1021/acs.jcim.2c01127. Epub 2023 Jan 11.
J Chem Inf Model. 2023.
PMID: 36630710
Free PMC article.
Review.
Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields.
Henschel H, Andersson AT, Jespers W, Mehdi Ghahremanpour M, van der Spoel D.
Henschel H, et al. Among authors: andersson at.
J Chem Theory Comput. 2020 May 12;16(5):3307-3315. doi: 10.1021/acs.jctc.0c00126. Epub 2020 Apr 23.
J Chem Theory Comput. 2020.
PMID: 32271575
Free PMC article.
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