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Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites.
J Chem Inf Model. 2024 May 13;64(9):3912-3922. doi: 10.1021/acs.jcim.4c00221. Epub 2024 Apr 22.
J Chem Inf Model. 2024.
PMID: 38648614
Systematic Evaluation of Counterpoise Correction in Density Functional Theory.
Gray M, Bowling PE, Herbert JM.
Gray M, et al. Among authors: bowling pe.
J Chem Theory Comput. 2022 Nov 8;18(11):6742-6756. doi: 10.1021/acs.jctc.2c00883. Epub 2022 Oct 17.
J Chem Theory Comput. 2022.
PMID: 36251499
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Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions.
Bowling PE, Broderick DR, Herbert JM.
Bowling PE, et al.
J Phys Chem Lett. 2023 Apr 27;14(16):3826-3834. doi: 10.1021/acs.jpclett.3c00533. Epub 2023 Apr 16.
J Phys Chem Lett. 2023.
PMID: 37061921
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