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4 results in Authors: Christopher Knight

Theoretical and Computational Chemistry

Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units

Valay Agarawal, Rishu Khurana, Cong Liu, Matthew R. Hermes, Christopher Knight, Laura Gagliardi

Version 1 posted 02 May 2025

89

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Theoretical and Computational Chemistry

MBX v1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

Shreya Gupta, Ethan F. Bull-Vulpe, Henry Agnew, Shishir Iyer, Xuanyu Zhu, Ruihan Zhou, Christopher Knight, Francesco Paesani

Version 3 posted 10 February 2025

465

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Physical Chemistry

The Behavior of Methane-Water Mixtures Under Elevated Pressures Using Many-Body Potentials

Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera, Christopher Knight, Francesco Paesani, Ali Hassanali

Version 2 posted 14 March 2022

464

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Theoretical and Computational Chemistry

MBX: A many-body energy and force calculator for data-driven many-body simulations

Marc Riera, Christopher Knight, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Daniel G.A. Smith, Andrew C. Simmonett, Francesco Paesani

Version 2 posted 24 July 2023

857

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