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5 results in Authors: c. david sherrill

Theoretical and Computational Chemistry

A Physics-Aware Neural Network for Protein-Ligand Interactions with Quantum Chemical Accuracy

Zachary Glick, Derek Metcalf, Caroline Sargent, Steven Spronk, Alexios Koutsoukas, Daniel Cheney, C. David Sherrill

Version 1 posted 16 February 2024

502

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1

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Theoretical and Computational Chemistry

Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components

Jeffrey Schriber, Daniel Cheney, C. David Sherrill

Version 1 posted 27 April 2023

478

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1

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Theoretical and Computational Chemistry

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Daniel Smith, Lori A Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Eric Berquist, Marvin H. Lechner, Leonardo dos Anjos Cunha, Alexander G. Heide, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince, T. Daniel Crawford, Konrad Patkowski, C. David Sherrill

Version 1 posted 03 January 2018

1,707

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1

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Theoretical and Computational Chemistry

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

Derek Metcalf, Andy Jiang, Steven Spronk, Daniel Cheney, c. david sherrill

Version 1 posted 21 September 2020

744

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1

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Materials Science

A Nonconjugated Radical Polymer with Stable Red Luminescence in Solid State

Zhaoyu Wang, Xinhui Zou, Yi Xie, Haoke Zhang, lianrui hu, Christopher C. S. Chan, Ruoyao Zhang, Jing Guo, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, ian duncan williams, Zebing Zeng, Kam Sing Wong, c. david sherrill, Ruquan Ye, Ben Zhong Tang

Version 1 posted 07 September 2020

871

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2

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