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Sebastian Ehlert

7PUBLICATIONS
206CO-AUTHORS
Programming languagesChemical and thermal processes in energy and combustionTheoretical quantum chemistryReaction engineering (excl. nuclear reactions)Radiation and matter
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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
r<sup>2</sup>SCAN-3c: A "Swiss army knife" composite electronic-structure method.

Stefan Grimme, Andreas Hansen, Sebastian Ehlert

|Feb 16, 2021
r<sup>2</sup>SCAN-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

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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

Frequent Collaborators

3 joint publications

Stefan Grimme

2 joint publications

Michael F Herbst

2 joint publications

Andreas Dreuw

2 joint publications

Jan-Michael Mewes

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