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P

Prajay Patel

Purdue University System

H指数:11

被引数:270

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Rational design of heterogeneous single-site catalysts via surface organometallic chemistry

通过表面有机金属化学的理性设计制备异相单活性位点催化剂

Coordination Chemistry Reviews

IF23.5

2026-06-011

OAAI

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

IF4

2024-03-281

OA

Theoretical Investigation of the Hydrogenation of Cyclohexene Catalyzed by Supported Single-Atom Sites on Redox Noninnocent LiMn2O4 and Li2Mn2O4 Surfaces

氧化还原非无害LiMn2O4和Li2Mn2O4表面上负载单原子位点催化环己烯加氢的理论研究

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2024-03-182

PRE

Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches

通过从头算复合和密度泛函方法的势能表面和动力学性质

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2024-02-200

OAAI

Understanding the dynamic evolution of atomically dispersed Cu catalyst for CO2 electrochemical conversion using integrated XANES analysis and mechanistic studies

JOURNAL OF CATALYSIS

IF6.5

2023-09-017

PRE

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

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2023-08-161

OA

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

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2022-07-1815

OA

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

IF13.1

2022-06-029

OA

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

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2022-06-026

OA

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

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2021-09-0814

OA

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

IF13.1

2021-06-0420

OAAI

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

CATALYSIS TODAY

IF5.3

2020-12-0111

OAAI

SAMPL6 logP challenge: machine learning and quantum mechanical approaches

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2020-01-3010

OA

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

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2019-12-3116

OAAI

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

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2019-09-083

PREAI

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

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2018-09-1716

PREAI

Charge Stabilization in High-Potential Zinc Porphyrin-Fullerene via Axial Ligation of Tetrathiafulvalene

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2018-01-2417

PREAI