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Theoretical and Computational Chemistry

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Last 3 years

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physical properties

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2 results in Keywords: physical properties

Theoretical and Computational Chemistry

Improving force field accuracy by training against condensed phase mixture properties

Simon Boothroyd, Owen Madin, David Mobley, Lee-Ping Wang, John Chodera, Michael Shirts

Version 3 posted 15 April 2022

732

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Theoretical and Computational Chemistry

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

Owen Madin, Michael Shirts

Version 2 posted 09 December 2022

285

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