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6 results in Authors: Judit Zador

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

235

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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

801

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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

193

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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

618

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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

503

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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

554

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6 results in Judit Zador in Authors: Judit Zador

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

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

Diffusion Limited Kinetics In Reactive Systems

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

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

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

6 results in Authors: Judit Zador