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Materials Science

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Theoretical and Computational Chemistry

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Over 3 years

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Molecular Simulation Studies

Authors

3 results in Keywords: Molecular Simulation Studies

Theoretical and Computational Chemistry

Autonomous Exploration and Identification of High Performing Adsorbents using Active Learning

Gael Donval, Calum Hand, James Hook, Emiko Dupont, Malena Sabate Landman, Malina Freitag, Matthew Lennox, Tina Düren

Version 1 posted 10 May 2021

606

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Theoretical and Computational Chemistry

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

Braden Kelly, William Smith

Version 2 posted 11 June 2020

857

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Theoretical and Computational Chemistry

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Kathryn Deeg, Daiane Damasceno Borges, Daniele Ongari, Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, Berend Smit

Version 1 posted 03 February 2020

831

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