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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

823

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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

564

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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

254

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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

119

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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

227

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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

561

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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

659

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Refine Search

7 results in Judit Zador in Authors: Judit Zador

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

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

Diffusion Limited Kinetics In Reactive Systems

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

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

7 results in Authors: Judit Zador