Sebastian Ehlert
7PUBLICATIONS
206CO-AUTHORS
Get your video featured.
Publish with JoVEGet your video featured.
Publish with JoVE
Publications (7)
Sort by Publication Date:
|Dec 02, 2021
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick
|Sep 16, 2021
Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory.Paul Zaby, Johannes Ingenmey, Barbara Kirchner
|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
|Feb 16, 2021
r2SCAN-3c: A "Swiss army knife" composite electronic-structure method.Stefan Grimme, Andreas Hansen, Sebastian Ehlert
|Feb 16, 2021
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications.Sebastian Ehlert, Uwe Huniar, Jinliang Ning
|Apr 04, 2020
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.B Hourahine, B Aradi, V Blum
Pageof 2
Frequent Collaborators
3 joint publications
Stefan Grimme
2 joint publications
Michael F Herbst
2 joint publications
Andreas Dreuw
2 joint publications
Jan-Michael Mewes
2 joint publications
Maximilian Scheurer
2 joint publications
Jan Hermann
2 joint publications
Andreas Hansen
2 joint publications
Tim Kowalczyk
1 joint publications
B Aradi
1 joint publications
A Buccheri
