Publications by authors named "Jonathan Waldrop"

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VENUSpy: A Chemical Dynamics Simulation Program in the Era of Machine Learning and Exascale Computing.
Kazuumi Fujioka, Ryan Richard, Jonathan Waldrop, Yuheng Luo, Theresa L Windus

J Chem Theory Comput· November 2025

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Chemist: A Domain-Specific Language by Chemists for Chemists.
Jonathan M Waldrop, Wibe de Jong, Edward F Valeev, Theresa L Windus, Ryan M Richard

J Phys Chem A· August 2025

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Projector-Based Quantum Embedding Study of Iron Complexes.
Jonathan M Waldrop, Ajay Panyala, Daniel Mejia-Rodriguez, Theresa L Windus, Niranjan Govind

J Comput Chem· January 2025

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Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory.
David B Williams-Young, Andrey Asadchev, Doru Thom Popovici, David Clark, Jonathan Waldrop

J Chem Phys· June 2023

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PluginPlay: Enabling exascale scientific software one module at a time.
Ryan M Richard, Kristopher Keipert, Jonathan Waldrop, Murat Keçeli, David Williams-Young

J Chem Phys· May 2023

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Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches.
Jonathan M Waldrop, Theresa L Windus, Niranjan Govind

J Phys Chem A· July 2021

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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
Karol Kowalski, Raymond Bair, Nicholas P Bauman, Jeffery S Boschen, Eric J Bylaska, Jonathan M Waldrop

Chem Rev· April 2021

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Nonapproximated third-order exchange induction energy in symmetry-adapted perturbation theory.
Jonathan M Waldrop, Konrad Patkowski

J Chem Phys· January 2021

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Interactions of CO with cluster models of metal-organic frameworks.
Jonathan M Waldrop, Konrad Patkowski

J Comput Chem· September 2020

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Psi4 1.4: Open-source software for high-throughput quantum chemistry.
Daniel G A Smith, Lori A Burns, Andrew C Simmonett, Robert M Parrish, Matthew C Schieber, Jonathan M Waldrop

J Chem Phys· May 2020

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Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation.
Jonathan M Waldrop, Konrad Patkowski

J Chem Phys· February 2019

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Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.
Daniel G A Smith, Lori A Burns, Dominic A Sirianni, Daniel R Nascimento, Ashutosh Kumar, Jonathan M Waldrop

J Chem Theory Comput· July 2018

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Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer.
Bo Song, Jonathan M Waldrop, Xiaopo Wang, Konrad Patkowski

J Chem Phys· January 2018

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Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas.
Jonathan M Waldrop, Bo Song, Konrad Patkowski, Xiaopo Wang

J Chem Phys· May 2015

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