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"Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster ..."

Paige E. Bowling, Saswata Dasgupta, John M. Herbert (2024)

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DOI: 10.1021/ACS.JCIM.4C00221

access: closed

type: Journal Article

metadata version: 2024-06-18

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Paige E. Bowling, Saswata Dasgupta, John M. Herbert:
Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites. J. Chem. Inf. Model. 64(9): 3912-3922 (2024)

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