Prajay Patel

Computational Chemistry, Catalysis

Angela K. Wilson	grad student	2014-2019	Michigan State
Cong Liu	post-doc	2019-2022	Argonne National Laboratory

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An S, Patel P, Liu C, et al. (2022) Computational Aspects of Single-Molecule Kinetics for Coupled Catalytic Cycles: A Spectral Analysis. The Journal of Physical Chemistry. A. 126: 3783-3796
G Jafari M, Fehn D, Reinholdt A, et al. (2022) Tale of Three Molecular Nitrides: Mononuclear Vanadium (V) and (IV) Nitrides As Well As a Mixed-Valence Trivanadium Nitride Having a VN Double-Diamond Core. Journal of the American Chemical Society. 144: 10201-10219
Patel P, Kuntz DM, Jones MR, et al. (2020) SAMPL6 logP challenge: machine learning and quantum mechanical approaches. Journal of Computer-Aided Molecular Design
Patel P, Wilson AK. (2019) Domain-based local pair natural orbital methods within the correlation consistent composite approach. Journal of Computational Chemistry
Patel P, Wang J, Wilson AK. (2019) Prediction of pK s of Late Transition-Metal Hydrides via a QM/QM Approach. Journal of Computational Chemistry
Eken Y, Patel P, Díaz T, et al. (2018) SAMPL6 host-guest challenge: binding free energies via a multistep approach. Journal of Computer-Aided Molecular Design