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16 results in Keywords: Geometry Optimization

Theoretical and Computational Chemistry

Working Paper

Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

Gerardo Raggi, Ignacio Fernández Galván, Christian L. Ritterhoff, Morgane Vacher, Roland Lindh

Version 3 posted 27 April 2020

877

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Theoretical and Computational Chemistry

Working Paper

Excited State Tracking During the Relaxation of Coordination Compounds

Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella

Version 1 posted 12 December 2018

861

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Theoretical and Computational Chemistry

Working Paper

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Ignacio Fernández Galván, Gerardo Raggi, Roland Lindh

Version 3 posted 30 December 2020

540

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Theoretical and Computational Chemistry

Working Paper

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Akhil Shajan, Madushanka Manathunga, Andreas Goetz, Kenneth Merz

Version 4 posted 22 August 2023

803

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Theoretical and Computational Chemistry

Working Paper

Quantification of geometric errors made simple: application to main-group molecular structures

Stefan Vuckovic

Version 1 posted 16 November 2021

133

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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

614

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Theoretical and Computational Chemistry

Working Paper

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Samuel Blau, Evan Walter Clark Spotte-Smith, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 1 posted 12 October 2020

950

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Citations

Theoretical and Computational Chemistry

Working Paper

Adaptive restraints to accelerate geometry optimizations of large biomolecular systems

Mark A. Hix, Alice R. Walker

Version 1 posted 21 June 2023

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Theoretical and Computational Chemistry

Working Paper

Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

Jordan Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Kyu, David Mobley

Version 1 posted 24 August 2020

610

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Theoretical and Computational Chemistry

Working Paper

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar

Version 1 posted 06 September 2019

1,218

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16 results in Geometry Optimization in Keywords: Geometry Optimization

Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

Excited State Tracking During the Relaxation of Coordination Compounds

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Quantification of geometric errors made simple: application to main-group molecular structures

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

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Adaptive restraints to accelerate geometry optimizations of large biomolecular systems

Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

16 results in Keywords: Geometry Optimization