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6 results in Keywords: Simulation

Theoretical and Computational Chemistry

An atomic radii set and Generalized Born implicit solvation model trained using explicit water solvation free energy data

Yuzhang Wang, Chuan Tian, Jorge Pincay, Carlos Simmerling

Version 1 posted 10 June 2024

133

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Chemical Engineering and Industrial Chemistry

Gasification for SNG-power cogeneration using coal as material integrated with calcium looping for enhancing CO2 absorption

Yuan Chen, Can Deng, Jingyuan Zhu, Bingyang Du, Rui Zhang, Ziyu Li, Huimin Liu

Version 1 posted 18 September 2024

37

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Physical Chemistry

Nanoconfinement of Myoglobin and Green Fluorescent Protein in Metal-Organic Frameworks (MOFs): A Molecular Dynamics Study

Oishika Jash, Sundaram Balasubramanian

Version 2 posted 17 June 2024

142

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Chemical Engineering and Industrial Chemistry

Spontaneous Emulsification: Elucidation of the Local Processes

Monicka Kullappan, Wes Patel, Manoj Chaudhury

Version 1 posted 21 March 2023

196

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Theoretical and Computational Chemistry

Order-Disorder Transition driven Superionic Conduction in the New Plastic Polymorph of Na4P2S6

Tanja Scholz, Christian Schneider, Maxwell W. Terban, Zeyu Deng, Roland Eger, Martin Etter, Robert E. Dinnebier, Pieremanuele Canepa, Bettina V. Lotsch

Version 1 posted 21 December 2021

306

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Chemical Engineering and Industrial Chemistry

Methanation of CO/CO2 mixtures: Evaluation of pellet size effect on methane formation rate and reactant selectivity

Jannik Schumacher, Dominik Meyer, Jens Friedland, Robert Güttel

Version 1 posted 13 February 2023

231

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