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Theoretical and Computational Chemistry

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Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Dmitrij Rappoport, Alan Aspuru-Guzik

Version 1 posted 22 June 2018

1,559

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1

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Physical Chemistry

Working Paper

Python and MATLAB implementations of a fast numerical method for the solution of multiple chemical equilibria

MARCO TODISCO

Version 1 posted 08 March 2024

148

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Physical Chemistry

Working Paper

Exploring complex reaction networks using neural network-based molecular dynamics simulation

Qingzhao Chu, Kai H. Luo, Dongping Chen

Version 1 posted 14 February 2022

494

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Organic Chemistry

Working Paper

Exploration of bioinformatic domain based on data mining, reaction and enzyme promiscuity predictions

Chonghuan Zhang, Qianyue Zhang, Alexei Lapkin

Version 2 posted 03 October 2024

239

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Catalysis

Working Paper

De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates

Maria Harris Rasmussen, Julius Seumer, Jan Halborg Jensen

Version 1 posted 03 July 2023

391

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Theoretical and Computational Chemistry

Working Paper

Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation

Yuxiang Cai, Roel Michiels, Federica De Luca, Erik Neyts, Xin Tu, Annemie Bogaerts, Nick Gerrits

Version 2 posted 17 November 2023

357

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Catalysis

Working Paper

Exploring the Intricacies of Glycerol Hydrodeoxygenation to Propanediol on Cu Catalysts: A Comprehensive Investigation with the Aid of Machine Learning Forcefield

Srishti Gupta, Ajin Rajan, Edvin Fako, Tiago Goncalves, Imke Mueller, Jithin John Varghese, Sandip De

Version 1 posted 24 April 2024

165

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Theoretical and Computational Chemistry

Working Paper

An automated method for graph-based chemical space exploration and transition state finding.

Pablo Ramos-Sánchez, Jeremy Harvey, Jose Gámez

Version 2 posted 02 June 2022

877

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Theoretical and Computational Chemistry

Working Paper

ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

Jinzhe Zeng, Liqun Cao, John ZH Zhang, Chih-Hao Chin, Tong Zhu

Version 3 posted 19 August 2019

1,778

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Theoretical and Computational Chemistry

Working Paper

Chemical Reaction Network Knowledge Graphs: the OntoRXN Ontology

Diego Garay-Ruiz, Carles Bo

Version 1 posted 18 March 2022

267

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10 results in reaction network in Keywords: reaction network

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Python and MATLAB implementations of a fast numerical method for the solution of multiple chemical equilibria

Exploring complex reaction networks using neural network-based molecular dynamics simulation

Exploration of bioinformatic domain based on data mining, reaction and enzyme promiscuity predictions

De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates

Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation

Exploring the Intricacies of Glycerol Hydrodeoxygenation to Propanediol on Cu Catalysts: A Comprehensive Investigation with the Aid of Machine Learning Forcefield

An automated method for graph-based chemical space exploration and transition state finding.

ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

Chemical Reaction Network Knowledge Graphs: the OntoRXN Ontology

10 results in Keywords: reaction network