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Theoretical and Computational Chemistry

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Reaction Networks and the Metric Structure of Chemical Space(s)

Dmitrij Rappoport

Version 1 posted 28 January 2019

902

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Catalysis

Working Paper

Revisiting Catalytic Cycles: A Broader View Through the Energy Span Model

Diego Garay-Ruiz, Carles Bo

Version 1 posted 28 May 2020

830

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Theoretical and Computational Chemistry

Working Paper

Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

Philipp-Maximilian Jacob, Alexei Lapkin

Version 1 posted 10 August 2018

1,438

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2

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Analytical Chemistry

Working Paper

Environmental Control Programs the Emergence of Distinct Product Ensembles from Unconstrained Chemical Reaction Networks

Andrew J. Surman,, Marc Rodriguez Garcia, Yousef Abul-Haija, Geoffrey Cooper, Piotr S. Gromski, Rebecca Turk-MacLeod, Margaret Mullin, Cole Mathis, Sara Walker, Leroy Cronin

Version 1 posted 14 August 2018

844

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Theoretical and Computational Chemistry

Working Paper

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

Daniel Barter, Evan Walter Clark Spotte-Smith, Nikita S. Redkar, Aniruddh Khanwale, Shyam Dwaraknath, Kristin A. Persson, Samuel M. Blau

Version 4 posted 07 November 2022

1,279

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Theoretical and Computational Chemistry

Working Paper

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Enric Petrus, Mireia Segado, Carles Bo

Version 1 posted 13 July 2020

317

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Theoretical and Computational Chemistry

Working Paper

A mechanism of abiogenesis based on complex reaction networks organized by seed-dependent autocatalytic systems

Zhen Peng, Jeff Linderoth, David Baum

Version 4 posted 21 December 2021

901

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Theoretical and Computational Chemistry

Working Paper

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

Dmitrij Rappoport

Version 2 posted 22 May 2023

390

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Biological and Medicinal Chemistry

Working Paper

Sequential Activation of Spatially Localized Oligonucleotides

Moshe Rubanov, Phillip Dorsey, Dominic Scalise, Rebecca Schulman

Version 1 posted 09 June 2022

207

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Theoretical and Computational Chemistry

Working Paper

More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

Qiyuan Zhao, Brett Savoie

Version 1 posted 12 October 2020

1,104

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19 results in Reaction Networks in Keywords: Reaction Networks

Reaction Networks and the Metric Structure of Chemical Space(s)

Revisiting Catalytic Cycles: A Broader View Through the Energy Span Model

Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

Environmental Control Programs the Emergence of Distinct Product Ensembles from Unconstrained Chemical Reaction Networks

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

A mechanism of abiogenesis based on complex reaction networks organized by seed-dependent autocatalytic systems

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

Sequential Activation of Spatially Localized Oligonucleotides

More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

19 results in Keywords: Reaction Networks