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Efficient Protocol for Accurately Calculating 13C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations.
J Nat Prod. 2019 Aug 23;82(8):2299-2306. doi: 10.1021/acs.jnatprod.9b00603. Epub 2019 Jul 19.
J Nat Prod. 2019.
PMID: 31322872
Efficient calculation of heats of formation.
Ohlinger WS, Klunzinger PE, Deppmeier BJ, Hehre WJ.
Ohlinger WS, et al. Among authors: deppmeier bj.
J Phys Chem A. 2009 Mar 12;113(10):2165-75. doi: 10.1021/jp810144q.
J Phys Chem A. 2009.
PMID: 19222177
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Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules.
Hehre T, Klunzinger PE, Deppmeier B, Ohlinger W, Hehre W.
Hehre T, et al. Among authors: deppmeier b.
J Comput Chem. 2025 Jan 5;46(1):e70016. doi: 10.1002/jcc.70016.
J Comput Chem. 2025.
PMID: 39757343
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