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Catalysis

Working Paper

Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

Matthew S. Johnson, David H. Bross, Judit Zador

Version 1 posted 27 September 2024

89

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Theoretical and Computational Chemistry

Working Paper

Diffusion Limited Kinetics In Reactive Systems

Matthew S. Johnson, Joy N. Mueller, Craig Daniels, Habib N. Najm, Judit Zador

Version 2 posted 02 February 2024

353

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Catalysis

Working Paper

An Automated Pynta-based Curriculum for ML-Accelerated Calculation of Transition States

Trevor Price, Saurabh Sivakumar, Matthew S. Johnson, Judit Zádor, Ambarish Kulkarni

Version 1 posted 25 November 2024

131

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Theoretical and Computational Chemistry

Working Paper

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 3 posted 06 August 2021

880

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Theoretical and Computational Chemistry

Working Paper

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 1 posted 30 August 2019

610

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Catalysis

Working Paper

Pynta - An automated workflow for calculation of surface and gas-surface kinetics

Matthew S. Johnson, Maciej Gierada, Eric D. Hermes, David H. Bross, Khachik Sargsyan, Habib N. Najm, Judit Zador

Version 1 posted 29 May 2023

674

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Theoretical and Computational Chemistry

Working Paper

Multifidelity neural network formulations for prediction of reactive molecular potential energy surfaces

Yoona Yang, Michael S. Eldred, Judit Zádor, Habib N. Najm

Version 1 posted 13 March 2023

318

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Energy

Working Paper

Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries

Matthew Johnson, David Farina Jr., Lance Kavalsky, Judit Zador, Richard West, Venkatasubramanian Viswanathan, William Green

Version 1 posted 16 July 2024

260

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Physical Chemistry

Working Paper

Sella, an open-source automation-friendly molecular saddle point optimizer

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 2 posted 27 July 2022

1,125

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Theoretical and Computational Chemistry

Working Paper

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Matthew S. Johnson, Hao-Wei Pang, Anna C. Doner, William H. Green, Judit Zador

Version 1 posted 27 September 2024

169

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10 results in Judit Zador in Authors: Judit Zador

Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

Diffusion Limited Kinetics In Reactive Systems

An Automated Pynta-based Curriculum for ML-Accelerated Calculation of Transition States

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Pynta - An automated workflow for calculation of surface and gas-surface kinetics

Multifidelity neural network formulations for prediction of reactive molecular potential energy surfaces

Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries

Sella, an open-source automation-friendly molecular saddle point optimizer

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

10 results in Authors: Judit Zador