11 citations · 14 across the 5 of their papers we have counts for
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physics.chem-ph2021
CASE21: Uniting Non-Empirical and Semi-Empirical Density Functional Approximation Strategies using Constraint-Based Regularization
Zachary M. Sparrow, Brian G. Ernst, Trine K. Quady +1
In this work, we present a general framework that unites the two primary strategies for constructing density functional approximations (DFAs): non-empirical (NE) constraint satisfa…
physics.chem-ph2021
NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
Zachary M. Sparrow, Brian G. Ernst, Paul T. Joo +2
In this work, we present NENCI-2021, a benchmark database of approximately non-equilibrium non-covalent interaction energies for a large and diverse selection of intermolec…