NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts
Sparrow, Zachary M, Ernst, Brian G, Joo, Paul T, Lao, Ka Un, DiStasio, Jr, Robert A
Published in The Journal of chemical physics (14.11.2021)
Published in The Journal of chemical physics (14.11.2021)
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Tuning the Mechanical Properties of Metallopolymers via Ligand Interactions: A Combined Experimental and Theoretical Study
Vidavsky, Yuval, Buche, Michael R, Sparrow, Zachary M, Zhang, Xinyue, Yang, Steven J, Silberstein, Meredith N
Published in Macromolecules (24.03.2020)
Published in Macromolecules (24.03.2020)
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High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
Ko, Hsin-Yu, Calegari Andrade, Marcos F., Sparrow, Zachary M., Zhang, Ju-an, DiStasio, Robert A.
Published in Journal of chemical theory and computation (11.07.2023)
Published in Journal of chemical theory and computation (11.07.2023)
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CASE21: Uniting Non-Empirical and Semi-Empirical Density Functional Approximation Strategies using Constraint-Based Regularization
Sparrow, Zachary M, Ernst, Brian G, Quady, Trine K, DiStasioJr, Robert A
Year of Publication 26.09.2021
Year of Publication 26.09.2021
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Journal Article
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
Hsin-Yu, Ko, Calegari Andrade, Marcos F, Sparrow, Zachary M, Ju-an, Zhang, DiStasio, Robert A
Published in arXiv.org (01.07.2023)
Published in arXiv.org (01.07.2023)
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Journal Article
NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
Sparrow, Zachary M, Ernst, Brian G, Joo, Paul T, Lao, Ka Un, DiStasio, Robert A
Published in arXiv.org (04.02.2021)
Published in arXiv.org (04.02.2021)
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