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Theresa L. Windus

Iowa State University
Pacific Northwest National Laboratory
Environmental Molecular Sciences Laboratory

160

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Rxn Rover: Automation of Chemical Reactions with User-Friendly, Modular Software

2022 Reaction Chemistry and Engineering
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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

2021 Journal of Chemical Physics
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Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

2021 PARCO | Parallel Computing
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Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches.

2021 Journal of Physical Chemistry A
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Rare Earth Elements and Critical Materials: Uses and Availability

2021
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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.

2021 Chemical Reviews
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An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides

2021
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Rare Earth Elements and Actinides: Progress in Computational Science Applications

2021
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Front Cover: Enhanced Nanostructure Dynamics on Au(111) with Adsorbed Sulfur due to Au−S Complex Formation (4/2021)

2021 ChemPhysChem
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Enhanced Nanostructure Dynamics on Au(111) with Adsorbed Sulfur due to Au-S Complex Formation.

2021 ChemPhysChem
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