Stefan Grimme

14PUBLICATIONS
164CO-AUTHORS
Statistical mechanics, physical combinatorics and mathematical aspects of condensed matterFormal methods for softwareTheoretical quantum chemistryComputational chemistryLasers and quantum electronics
Featured researcher

Get your video featured.

JoVEPublish with JoVE
Journal

Publications (14)

|Oct 23, 2026
Periodic GFN2-xTB in CP2K: Multipolar Ewald Electrostatics, k-Point Sampling, and Transferability Benchmarks for Solids.

|Sep 10, 2026
The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project.

|Jul 21, 2026
Benchmarking semiempirical quantum chemical methods on liquid water.

|Jun 06, 2025
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.

B Hourahine, M Berdakin, J A Bich

|Feb 27, 2025
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding.

Abylay Katbashev, Marcel Stahn, Thomas Rose

|Aug 09, 2024
dxtb-An efficient and fully differentiable framework for extended tight-binding.

Marvin Friede, Christian Hölzer, Sebastian Ehlert

Pageof 3

Frequent Collaborators

7 joint publications

Stefan Grimme

4 joint publications

Marvin Friede

3 joint publications

B Aradi

3 joint publications

Andreas Hansen