Robert A DiStasio

5PUBLICATIONS
135CO-AUTHORS
Theoretical quantum chemistryChemical thermodynamics and energeticsComputational chemistry
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Publications (5)

|Nov 14, 2021
NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts.

Zachary M Sparrow, Brian G Ernst, Paul T Joo

|Sep 02, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng

|Jul 17, 2020
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles.

Max Veit, David M Wilkins, Yang Yang

|Dec 04, 2018
On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions.

Ka Un Lao, Junteng Jia, Rahul Maitra

|Jul 02, 2018
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning.

Tristan Bereau, Robert A DiStasio, Alexandre Tkatchenko

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Frequent Collaborators

3 joint publications

Ka Un Lao

1 joint publications

Tristan Bereau

1 joint publications

Max Veit

1 joint publications

David M Wilkins