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Dominique A. Wappett
Dominique A. Wappett
Postdoctoral Fellow, The University of Memphis
在 memphis.edu 的电子邮件经过验证
标题
引用次数
引用次数
年份
Toward a quantum-chemical benchmark set for enzymatically catalyzed reactions: important steps and insights
DA Wappett, L Goerigk
The Journal of Physical Chemistry A 123 (32), 7057-7074, 2019
262019
Benchmarking density functional theory methods for metalloenzyme reactions: The introduction of the mme55 set
DA Wappett, L Goerigk
Journal of Chemical Theory and Computation 19 (22), 8365-8383, 2023
172023
Exploring CPS-Extrapolated DLPNO–CCSD(T1) Reference Values for Benchmarking DFT Methods on Enzymatically Catalyzed Reactions
DA Wappett, L Goerigk
The Journal of Physical Chemistry A 128 (1), 62-72, 2023
82023
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment
DA Wappett, L Goerigk
Theoretical Chemistry Accounts 140 (6), 68, 2021
82021
Erratum to “toward a quantum-chemical benchmark set for enzymatically catalyzed reactions: Important steps and insights”
DA Wappett, L Goerigk
The Journal of Physical Chemistry A 124 (5), 1062-1062, 2020
62020
Accessible and predictable QM-cluster model building for enzymes with the Residue Interaction Network Residue Selector
DA Wappett, NJ DeYonker
Annual Reports in Computational Chemistry 20, 131-155, 2024
12024
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