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Khachik Sargsyan

5 results in Authors: Khachik Sargsyan

Theoretical and Computational Chemistry

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

553

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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

494

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Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)

Bjarne Kreitz, C. Franklin Goldsmith, Richard West, Emily Mazeau, Katrin Blondal, Gregor Wehinger, Thomas Turek, Khachik Sargsyan

Version 1 posted 08 April 2021

358

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Theoretical and Computational Chemistry

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 3 posted 06 August 2021

795

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Physical Chemistry

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

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 2 posted 27 July 2022

612

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