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Simple position and orientation preconditioning scheme for minimum energy path calculations.
J Comput Chem. 2021 Apr 30;42(11):761-770. doi: 10.1002/jcc.26495. Epub 2021 Feb 22.
J Comput Chem. 2021.
PMID: 33617652
Analyzing Grid-Based Direct Quantum Molecular Dynamics Using Non-Linear Dimensionality Reduction.
Richings GW, Habershon S.
Richings GW, et al.
Molecules. 2021 Dec 7;26(24):7418. doi: 10.3390/molecules26247418.
Molecules. 2021.
PMID: 34946499
Free PMC article.
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