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6 results in Authors: Jeffrey Greeley

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

Pushkar Ghanekar, Siddharth Deshpande, Jeffrey Greeley

Version 1 posted 23 August 2021

842

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1

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Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

Qiyuan Zhao, Yinan Xu, Jeffrey Greeley, Brett Savoie

Version 1 posted 09 November 2021

465

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Physical Chemistry

Solvation enthalpy determination for aqueous-phase reaction adsorbates from first principles ab initio molecular dynamics

Hee-Joon Chun, Ankita Morankar, Zhenhua Zeng, Jeffrey Greeley

Version 1 posted 17 May 2023

343

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1

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First Principles Analysis of Ethylene Oligomerization on Single-site Ga3+ Catalysts Supported on Amorphous Silica

Yinan Xu, Nicole LiBretto, Guanghui Zhang, Jeffrey Miller, Jeffrey Greeley

Version 1 posted 23 December 2021

342

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Active Learning of Ternary Alloy Structures and Energies

Gaurav Deshmukh, Noah J. Wichrowski, Nikolaos Evangelou, Pushkar G. Ghanekar, Siddharth Deshpande, Ioannis G. Kevrekidis, Jeffrey Greeley

Version 1 posted 07 June 2023

429

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1

Citations

A combined first-principles and data-driven computational framework to analyze the surface structure, composition, and stability of binary alloy catalysts

Gaurav Deshmukh, Pushkar Ghanekar, Jeffrey Greeley

Version 1 posted 24 June 2024

120

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