Prajay Patel

发表

Computational chemistry considerations in catalysis: Regioselectivity and metal-ligand dissociation

A. Wilson, Prajay Patel, 2020 .

Tale of Three Molecular Nitrides: Mononuclear Vanadium (V) and (IV) Nitrides As Well As a Mixed-Valence Trivanadium Nitride Having a V3N4 Double-Diamond Core.

A. Ozarowski, P. Carroll, Michael R. Gau, 2022, Journal of the American Chemical Society.

Computational Aspects of Single-Molecule Kinetics for Coupled Catalytic Cycles: A Spectral Analysis.

R. T. Skodje, Cong Liu, Prajay Patel, 2022, The journal of physical chemistry. A.

Lithium Ion Battery Materials as Tunable, Redox Non-Innocent Catalyst Supports

Evan C. Wegener, David M. Kaphan, J. Rodríguez, 2021, ACS Catalysis.

Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium(III) Hydrogenation Catalyst

David M. Kaphan, R. T. Skodje, Cong Liu, 2021, ACS Catalysis.

Electrochemical Investigation of Low-Valent Multiply M≡M Bonded Group VI Dimers: A Standard Chemical Reduction Leads to an Unexpected Product

David M. Kaphan, Cong Liu, M. Delferro, 2020 .

Integrated Experimental and Computational K-Edge X-ray Absorption Near-Edge Structure Analysis of Vanadium Catalysts

David M. Kaphan, A. J. Kropf, Cong Liu, 2022, The Journal of Physical Chemistry C.

Ab initio composite methodologies: Their significance for the chemistry community

A. Wilson, S. North, Prajay Patel, 2021, Annual Reports in Computational Chemistry.

Prediction of pKas of Late Transition‐Metal Hydrides via a QM/QM Approach

Jiaqi Wang, Angela K Wilson, Prajay Patel, 2020, J. Comput. Chem..

Domain‐based local pair natural orbital methods within the correlation consistent composite approach

Angela K Wilson, Prajay Patel, A. Wilson, 2019, J. Comput. Chem..

SAMPL6 host–guest challenge: binding free energies via a multistep approach

Angela K. Wilson, Michael R. Jones, Yigitcan Eken, 2018, Journal of Computer-Aided Molecular Design.

SAMPL6 logP challenge: machine learning and quantum mechanical approaches

Bernard R. Brooks, Michael R. Jones, Prajay Patel, 2020, Journal of Computer-Aided Molecular Design.

Single-Molecule Kinetics of Styrene Hydrogenation on Silica-Supported Vanadium: The Role of Disorder for Single-Atom Catalysts

R. T. Skodje, Cong Liu, R. H. Wells, 2021, The Journal of Physical Chemistry C.

Active Site Engineering via Optimizing the Heterogeneous Support Structure for Single-Atom Catalysis

R. T. Skodje, Cong Liu, Prajay Patel, 2023, The Journal of Physical Chemistry C.

Understanding the Dynamic Evolution of Atomically Dispersed Cu Catalyst for Co2 Electrochemical Conversion Using Integrated Xanes Analysis and Mechanistic Studies

Di-Jia Liu, Prajay Patel, Jiayi Xu, 2023, SSRN Electronic Journal.

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

Jiayi Xu, Prajay Patel, Cong Liu, 2024, Catalysts.