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17 results in Keywords: Geometry optimization

Theoretical and Computational Chemistry

Working Paper

Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

Dakota Folmsbee, David R. Koes, Geoffrey Hutchison

Version 2 posted 10 February 2021

813

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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

916

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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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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

582

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Theoretical and Computational Chemistry

Working Paper

Driving Torsion Scans with Wavefront Propagation

Yudong Qiu, Daniel Smith, Chaya Stern, Mudong Feng, Lee-Ping Wang

Version 1 posted 01 April 2020

714

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Theoretical and Computational Chemistry

Working Paper

CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds

Pierpaolo Morgante, Roberto Peverati

Version 1 posted 16 November 2020

423

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Theoretical and Computational Chemistry

Working Paper

Automated handling of complex chemical structures in Z-matrix coordinates - the chemcoord library

Oskar Weser, Björn Hein-Janke, Ricardo Mata

Version 3 posted 06 December 2022

1,005

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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

1,047

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Citations

Physical Chemistry

Working Paper

Geometry Optimization using the Frozen Domain and Partial Dimer Approach with the Fragment Molecular Orbital Method: Implementation, Benchmark, and Application for Ligand-Binding Site of Proteins

Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa

Version 1 posted 24 July 2024

118

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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

1,226

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17 results in Geometry optimization in Keywords: Geometry optimization

Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

Excited State Tracking During the Relaxation of Coordination Compounds

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

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

Driving Torsion Scans with Wavefront Propagation

CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds

Automated handling of complex chemical structures in Z-matrix coordinates - the chemcoord library

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

Geometry Optimization using the Frozen Domain and Partial Dimer Approach with the Fragment Molecular Orbital Method: Implementation, Benchmark, and Application for Ligand-Binding Site of Proteins

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

17 results in Keywords: Geometry optimization