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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Mengjie Liu, Alon Grinberg Dana, Matthew Johnson, Mark Goldman, Agnes Jocher, A. Mark Payne, Colin Grambow, Kehang Han, Nathan Wa-Wai Yee, Emily Mazeau, Katrin Blondal, Richard West, Franklin Goldsmith, William H. Green

Version 1 posted 29 December 2020

1,486

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Theoretical and Computational Chemistry

Working Paper

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

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

Version 1 posted 31 December 2019

505

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Catalysis

Working Paper

Copper (II) Phthalocyanine Effects On Solid Propellant Combustion

George Santos Marinho, Robson de Farias

Version 1 posted 15 September 2020

351

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Chemical Engineering and Industrial Chemistry

Working Paper

Burner system for solid sample flame emission spectroscopy

Adam Bernicky, Boyd Davis, Hans-Peter Loock

Version 1 posted 18 June 2024

53

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Analytical Chemistry

Working Paper

Mineralogical Analysis of Solid Sample Flame Emission Spectra by Machine Learning

Adam Bernicky, Boyd Davis, Milen Kadiyski, Hans-Peter Loock

Version 1 posted 18 June 2024

67

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Jinzhe Zeng, Linfeng Zhang, Han Wang, Tong Zhu

Version 1 posted 10 September 2020

1,504

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Energy

Working Paper

Metal-Organic Frameworks (MOFs) as Fuels for Advanced Applications: Evaluating and Modifying the Combustion Energy of Popular MOFs

Hatem M. Titi, Mihails Arhangelskis, Athanassis Katsenis, Cristina Mottillo, Ghada Ayoub, Jean-Louis Do, Athena M. Fidelli, Robin Rogers, Tomislav Friscic

Version 1 posted 08 April 2019

901

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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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Physical Chemistry

Working Paper

Neural Network Based ∆-Machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

Kaisheng Song, Jun Li

Version 2 posted 07 December 2022

396

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Chemical Engineering and Industrial Chemistry

Working Paper

A Detailed Chemical Kinetic Model for the Destruction of Per- and Polyfluoroalkyl Substances (PFAS): Pyrolysis and Incineration of Short-Chain Perfluorinated Carboxylic and Sulfonic Acids

Milad Narimani, Yasir Khan, Gabriel da Silva

Version 1 posted 08 December 2022

687

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11 results in Combustion in Keywords: Combustion

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

Copper (II) Phthalocyanine Effects On Solid Propellant Combustion

Burner system for solid sample flame emission spectroscopy

Mineralogical Analysis of Solid Sample Flame Emission Spectra by Machine Learning

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Metal-Organic Frameworks (MOFs) as Fuels for Advanced Applications: Evaluating and Modifying the Combustion Energy of Popular MOFs

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

Neural Network Based ∆-Machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

A Detailed Chemical Kinetic Model for the Destruction of Per- and Polyfluoroalkyl Substances (PFAS): Pyrolysis and Incineration of Short-Chain Perfluorinated Carboxylic and Sulfonic Acids

11 results in Keywords: Combustion