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From Humorous Post to Detailed Quantum-Chemical Study: Isocyanate Synthesis Revisited

Oleg B. Beletsan, Igor Gordiy, Sergey S. Lunkov, Mikhail A. Kalinin, Larisa E. Alkhimova, Egor A. Nosach, Egor A. Ilin, Alexandr V. Bespalov, Olgert L. Dallakyan, Aleksandr A. Chamkin, Ilya V. Prolomov, Radion A. Zaripov, Andrey A. Pershin, Bogdan O. Protsenko, Yury V. Rusalev, Ruslan A. Oganov, Diana K. Kovaleva, Vladimir A. Mironov, Victor V. Dotsenko, Alexandr M. Genaev, Dmitry I. Sharapa, Denis Tikhonov

Version 2 posted 12 February 2024

911

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Catalysis

Working Paper

Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles

Tom Demeyere, Tom Ellaby, Misbah Sarwar, David Thompsett, Chris-Kriton Skylaris

Version 3 posted 16 January 2025

238

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Physical Chemistry

Working Paper

A Compartmentalized Model of Multiphase Chemical Kinetics

Alexander Prophet, Kevin Wilson

Version 1 posted 20 February 2025

167

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Chemical Engineering and Industrial Chemistry

Working Paper

Continuous flow synthesis of N,O-dimethyl-N'-nitroisourea monitored by inline FTIR: comparing machine learning and kinetic modeling for optimization

Jiapeng Guo, Guihua Luo, Kejie Chai, Weike Su, An Su

Version 1 posted 15 March 2024

298

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Theoretical and Computational Chemistry

Working Paper

Kinetic Modelling of Cobalt-Catalyzed Propene Hydroformylation: A Combined Ab Initio and Experimental Fitting Protocol

Luxuan Guo, Jeremy Harvey

Version 1 posted 09 November 2023

220

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Chemical Engineering and Industrial Chemistry

Working Paper

Optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective Bayesian optimization and kinetic modeling

Kejie Chai, Weida Xia, Runqiu Shen, Guihua Luo, Yingying Cheng, Weike Su, An Su

Version 1 posted 12 March 2024

187

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Physical Chemistry

Working Paper

A Revised Pseudo-Second Order Kinetic Model for Adsorption, Sensitive to Changes in Sorbate and Sorbent Concentrations

JAY BULLEN, Sarawud Saleesongsom, Dominik Weiss

Version 1 posted 20 March 2020

5,542

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1

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Physical Chemistry

Working Paper

A New Kinetic Model for Multicomponent Adsorption in Batch Systems

yongson hong, Kye-Ryong Sin, Yong-U Ri, Jong-Su Pak, Yung Jon, Chol-Sik Kim, Chol-Su Jang, Hye-Ryon Ju, Sung-Hwan Ri

Version 2 posted 21 March 2018

1,596

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Physical Chemistry

Working Paper

Kinetic Solvent Effects in Organic Reactions

Belinda Slakman, Richard West

Version 2 posted 02 April 2018

3,560

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Inorganic Chemistry

Working Paper

A Transition State Theory Perspective on the Relation of Reversible Metal Hydride First-Order Kinetics to Equilibrium Thermodynamics

Roland Hermann Pawelke

Version 2 posted 19 May 2021

455

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18 results in Kinetic Modeling in Keywords: Kinetic Modeling

From Humorous Post to Detailed Quantum-Chemical Study: Isocyanate Synthesis Revisited

Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles

A Compartmentalized Model of Multiphase Chemical Kinetics

Continuous flow synthesis of N,O-dimethyl-N'-nitroisourea monitored by inline FTIR: comparing machine learning and kinetic modeling for optimization

Kinetic Modelling of Cobalt-Catalyzed Propene Hydroformylation: A Combined Ab Initio and Experimental Fitting Protocol

Optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective Bayesian optimization and kinetic modeling

A Revised Pseudo-Second Order Kinetic Model for Adsorption, Sensitive to Changes in Sorbate and Sorbent Concentrations

A New Kinetic Model for Multicomponent Adsorption in Batch Systems

Kinetic Solvent Effects in Organic Reactions

A Transition State Theory Perspective on the Relation of Reversible Metal Hydride First-Order Kinetics to Equilibrium Thermodynamics

18 results in Keywords: Kinetic Modeling