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6 results in Keywords: algorithm

Theoretical and Computational Chemistry

Working Paper

Optimality Conditions of Minimum Energy Crossing Point

kun liu, yuxue li, jingbo zhang, yue lu, bin wang

Version 1 posted 20 May 2019

813

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Theoretical and Computational Chemistry

Working Paper

Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation

Robert M. Hanson, John Mayfield, Mikko J. Vainio, Andrey Yerin, Dmitry Redkin, Sophia Musacchio

Version 1 posted 25 May 2018

1,261

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Organic Chemistry

Working Paper

Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design

Andrew Hoover, Martin Spale, Brian Lahue, Danny Bitton

Version 1 posted 27 October 2022

741

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Analytical Chemistry

Working Paper

Accuracy Assessment for Equilibrium Dissociation Constant Using a Single Binding Isotherm

Tong Ye Wang, Jean-Luc Rukundo, Svetlana Krylova, Sergey Krylov

Version 2 posted 15 May 2023

255

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Theoretical and Computational Chemistry

Working Paper

A Variant on the CREST Algorithm for Non-Covalent Clusters of Flexible Molecules

Nathanael J. King, Ian LeBlanc, Alex Brown

Version 2 posted 30 August 2023

399

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Theoretical and Computational Chemistry

Working Paper

Automatic discovery of chemical reactions using imposed activation

Cyrille Lavigne, Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 2 posted 17 November 2020

1,994

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6 results in algorithm in Keywords: algorithm

Optimality Conditions of Minimum Energy Crossing Point

Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation

Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design

Accuracy Assessment for Equilibrium Dissociation Constant Using a Single Binding Isotherm

A Variant on the CREST Algorithm for Non-Covalent Clusters of Flexible Molecules

Automatic discovery of chemical reactions using imposed activation

6 results in Keywords: algorithm