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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

622

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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

88

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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

305

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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

225

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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

595

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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

864

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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

812

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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

297

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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

64

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9 results in Judit Zádor in Authors: Judit Zádor

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

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Diffusion Limited Kinetics In Reactive Systems

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

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

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

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

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

9 results in Authors: Judit Zádor