2 citations · 2 across the 2 of their papers we have counts for
4 papers
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…
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst +3
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to se…
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
Max Veit, David M. Wilkins, Yang Yang +2
The molecular dipole moment () is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction a…
Coherent Atomically-Thin Superlattices with Engineered Strain
Saien Xie, Lijie Tu, Yimo Han +7
Epitaxy forms the basis of modern electronics and optoelectronics. We report coherent atomically-thin superlattices, in which different transition metal dichalcogenide monolayers--…