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Theoretical and Computational Chemistry

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Joel Bowman

4 results in Authors: Joel Bowman

Theoretical and Computational Chemistry

A Perspective Marking 20 Years of Using Permutationally Invariant Polynomials for Molecular Potentials

Joel Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul Houston, Qi Yu

Version 1 posted 10 March 2025

79

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Theoretical and Computational Chemistry

Communication J Chem Phys : Machine Learning Classification can Significantly Reduce the Cost of Calculating the Hamiltonian Matrix in CI Calculations

Chen Qu, Paul Houston, Qi Yu, Riccardo Conte, Priyanka Pandey, Apurba Nandi, Joel Bowman

Version 2 posted 31 July 2023

314

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Theoretical and Computational Chemistry

Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds

Joel Bowman, Qi Yu, Chen Qu, Paul Houston, Riccardo Conte, Apurba Nandi

Version 1 posted 28 March 2023

295

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Theoretical and Computational Chemistry

DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of C14H30

Joel Bowman, Chen Qu, Paul Houston, Thomas Allison, Barry Schneider

Version 1 posted 23 July 2024

161

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