Gunnar Schmitz

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 8

Top Topics

Walled Carbon Nanotubes

Electron Transfer

Molecular Dynamics

Top Venues

The Journal of chemical physics

Journal of chemical theory and computation

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Denis G Artiukhin, Ian Heide Godtliebsen, Gunnar Schmitz, Ove Christiansen
Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules. The Journal of chemical physics 159 (2) (2023)
Gunnar Schmitz, Bastian Schnieder
Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets. Journal of computational chemistry (2022)
Gunnar Schmitz, Denis G Artiukhin, Ove Christiansen
Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling. The Journal of chemical physics 150 (13) (2019)
Gunnar Schmitz, Ove Christiansen
Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation. The Journal of chemical physics 148 (24) (2018)
Gunnar Schmitz, Niels Kristian Madsen, Ove Christiansen
Atomic-batched tensor decomposed two-electron repulsion integrals. The Journal of chemical physics 146 (13) (2018)
Gunnar Schmitz, Christof Hättig
Accuracy of Explicitly Correlated Local PNO-CCSD(T). Journal of chemical theory and computation 13 (6) (2017)
Benjamin Fiedler, Gunnar Schmitz, Christof Hättig, Joachim Friedrich
Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals. Journal of chemical theory and computation 13 (12) (2017)
Gunnar Schmitz, Ove Christiansen
Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods. Journal of chemical theory and computation 13 (8) (2017)