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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

506

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1

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Theoretical and Computational Chemistry

Working Paper

Extended Curtin-Hammett principle: Origin of pathway selection in reversible reaction networks under kinetic control

Satoshi Takahashi, Hirofumi Sato, Shuichi Hiraoka

Version 1 posted 04 April 2023

599

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Catalysis

Working Paper

rNets: A standalone package to visualize reaction networks.

Sergio Pablo-García, Raúl Pérez-Soto, Albert Sabadell-Rendón, Diego Garay-Ruiz, Vladyslav Nosylevskyi, Nuria López

Version 1 posted 03 April 2024

538

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Analytical Chemistry

Working Paper

SEISMiQ: de novo impurity structure elucidation from tandem mass spectra boosts drug development

Emilio Dorigatti, Jonathan Groß, Jonas Kühlborn, Robert Möckel, Frank Maier, Julian Keupp

Version 1 posted 04 March 2025

238

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Catalysis

Working Paper

Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

Qiyuan Zhao, Yinan Xu, Jeffrey Greeley, Brett Savoie

Version 1 posted 09 November 2021

492

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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

1,498

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Organic Chemistry

Working Paper

Controlling carbodiimide-driven reaction networks through the reversible formation of pyridine adducts

William S. Salvia, Georgia Mantel, Nirob K. Saha, Chamoni W. H. Rajawasam, Dominik Konkolewicz, C. Scott Hartley

Version 2 posted 18 July 2024

502

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Chemical Engineering and Industrial Chemistry

Working Paper

Identification of reaction network hypotheses for complex feedstocks from spectroscopic measurements with minimal human intervention

Karthik Srinivasan, Anjana Puliyanda, Vinay Prasad

Version 1 posted 28 February 2024

618

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Theoretical and Computational Chemistry

Working Paper

Reaction Networks Resemble Low-Dimensional Regular Lattices

Miko Stulajter, Dmitrij Rappoport

Version 1 posted 31 May 2024

192

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1

Citations

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

351

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22 results in reaction networks in Keywords: reaction networks

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

Extended Curtin-Hammett principle: Origin of pathway selection in reversible reaction networks under kinetic control

rNets: A standalone package to visualize reaction networks.

SEISMiQ: de novo impurity structure elucidation from tandem mass spectra boosts drug development

Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

Controlling carbodiimide-driven reaction networks through the reversible formation of pyridine adducts

Identification of reaction network hypotheses for complex feedstocks from spectroscopic measurements with minimal human intervention

Reaction Networks Resemble Low-Dimensional Regular Lattices

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

22 results in Keywords: reaction networks