Search

Theoretical and Computational Chemistry

Working Paper

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

Seoin Back, Junwoong Yoon, Nianhan Tian, Wen Zhong, Kevin Tran, Zachary Ulissi

Version 1 posted 21 May 2019

1,022

Downloads

Catalysis

Working Paper

Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

Seoin Back, Kevin Tran, Zachary Ulissi

Version 1 posted 10 April 2020

1,194

Downloads

Catalysis

Working Paper

Identifying Limitations in Screening High-Throughput Photocatalytic Bimetallic Nanoparticles with Machine-Learned Hydrogen Adsorptions

Kirby Broderick, Eric Lopato, Brook Wander, Stefan Bernhard, John Kitchin, Zachary Ulissi

Version 2 posted 20 July 2022

498

Downloads

Theoretical and Computational Chemistry

Working Paper

Towards a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

Seoin Back, Kevin Tran, Zachary Ulissi

Version 1 posted 02 April 2019

1,495

Downloads

Catalysis

Working Paper

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

Seoin Back, Jonggeol Na, Zachary Ulissi

Version 1 posted 13 October 2020

1,104

Downloads

Theoretical and Computational Chemistry

Working Paper

Heterogeneous Catalysts in Grammar School

Johannes T. Margraf, Zachary W. Ulissi, Yousung Jung, Karsten Reuter

Version 1 posted 13 December 2021

557

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset

Aaron Garrison, Javier Heras-Domingo, John Kitchin, Gabriel Gomes, Zachary Ulissi, Samuel Blau

Version 2 posted 09 November 2023

645

Downloads

Catalysis

Working Paper

Detailed microkinetics for the oxidation of exhaust gas emissions through automated mechanism generation

Bjarne Kreitz, Patrick Lott, Jongyoon Bae, Katrín Blöndal, Sofia Angeli, Zachary W. Ulissi, Felix Studt, C. Franklin Goldsmith, Olaf Deutschmann

Version 2 posted 14 July 2022

454

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Predicting Intermetallic Surface Energies with High-Throughput DFT and Convolutional Neural Networks

Aini Palizhati, Wen Zhong, Kevin Tran, Zachary Ulissi

Version 1 posted 08 July 2019

1,046

Downloads

Refine Search

9 results in Zachary Ulissi in Authors: Zachary Ulissi

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

Identifying Limitations in Screening High-Throughput Photocatalytic Bimetallic Nanoparticles with Machine-Learned Hydrogen Adsorptions

Towards a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

Heterogeneous Catalysts in Grammar School

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset

Detailed microkinetics for the oxidation of exhaust gas emissions through automated mechanism generation

Predicting Intermetallic Surface Energies with High-Throughput DFT and Convolutional Neural Networks

9 results in Authors: Zachary Ulissi