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Earth, Space, and Environmental Chemistry

Unveiling an Unexpected Branching Point in α-pinene Ozonolysis via Molecular Dynamics Guided Reaction Discovery

Huan Yang, Umberto Raucci, Siddharth Iyer, Galib Hasan, Thomas Golin Almeida, Shawon Barua, Anni Savolainen, Juha Kangasluoma, Matti Rissanen, Hanna Vehkamaki, Theo Kurten

Version 2 posted 05 July 2024

324

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Theoretical and Computational Chemistry

Working Paper

Discover, Sample and Refine: Exploring Chemistry with Enhanced Sampling Techniques

Umberto Raucci, Valerio Rizzi, Michele Parrinello

Version 1 posted 09 December 2021

766

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Theoretical and Computational Chemistry

Working Paper

First Principles Reaction Discovery: From the Schrodinger Equation to Experimental Prediction for Methane Pyrolysis

Rui Xu, Jan Meisner, Alexander Chang, Keiran Thompson, Todd Martinez

Version 1 posted 02 March 2023

563

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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

1,416

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Theoretical and Computational Chemistry

Working Paper

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Yu Harabuchi, Satoshi Maeda

Version 1 posted 22 November 2022

590

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5

Citations

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

2,078

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3

Citations

Organic Chemistry

Working Paper

Discovery of photocatalytic reactions enabled by high-throughput experimentation

Adam Nelson, Samuel Griggs, Georgina Bonney, Stephen Marsden, Samuel Liver

Version 1 posted 24 June 2022

562

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Physical Chemistry

Working Paper

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

Lee-Ping Wang, Chenchen Song

Version 2 posted 18 July 2019

796

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Organic Chemistry

Working Paper

Iminologous Epoxide Ring-Closure

Andrei Yudin, Chieh-Hung Tien, Alan Lough

Version 1 posted 02 August 2022

318

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Theoretical and Computational Chemistry

Working Paper

Systematic, computational discovery of multicomponent reactions and one-pot sequences.

Rafał Roszak, Louis Gadina, Agnieszka Wołos, Ahmad Makkawi, Barbara Mikulak-Klucznik, Yasemin Bilgi, Karol Molga, Patrycja Gołębiowska, Oskar Popik, Tomasz Klucznik, Sara Szymkuć, Martyna Moskal, Sebastian Baś, Jacek Mlynarski, Bartosz A. Grzybowski

Version 1 posted 23 August 2024

443

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Refine Search

11 results in Reaction discovery in Keywords: Reaction discovery

Unveiling an Unexpected Branching Point in α-pinene Ozonolysis via Molecular Dynamics Guided Reaction Discovery

Discover, Sample and Refine: Exploring Chemistry with Enhanced Sampling Techniques

First Principles Reaction Discovery: From the Schrodinger Equation to Experimental Prediction for Methane Pyrolysis

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Automatic discovery of chemical reactions using imposed activation

Discovery of photocatalytic reactions enabled by high-throughput experimentation

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

Iminologous Epoxide Ring-Closure

Systematic, computational discovery of multicomponent reactions and one-pot sequences.

11 results in Keywords: Reaction discovery