S. Ehlert

发表

Extended tight‐binding quantum chemistry methods

C. Bannwarth, Eike Caldeweyher, S. Ehlert, 2020 .

A generally applicable atomic-charge dependent London dispersion correction.

C. Bannwarth, Eike Caldeweyher, S. Ehlert, 2019, The Journal of chemical physics.

GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions.

Stefan Grimme, Sebastian Ehlert, C. Bannwarth, 2018, Journal of Chemical Theory and Computation.

GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions.

C. Bannwarth, S. Ehlert, S. Grimme, 2018, Journal of chemical theory and computation.

A generally applicable atomic-charge dependent London dispersion correction.

C. Bannwarth, Eike Caldeweyher, S. Ehlert, 2018, The Journal of chemical physics.

Conformational Energy Benchmark for Longer n-Alkane Chains.

S. Ehlert, Andreas Hansen, S. Grimme, 2022, The journal of physical chemistry. A.

Extension and evaluation of the D4 London-dispersion model for periodic systems.

Eike Caldeweyher, S. Ehlert, S. Grimme, 2019, Physical chemistry chemical physics : PCCP.

Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods.

S. Ehlert, S. Spicher, S. Grimme, 2021, Journal of chemical theory and computation.

Frustrated Lewis Pair Neighbors at the Xanthene Framework: Epimerization at Phosphorus and Cooperative Formation of Macrocyclic Adduct Structures.

S. Ehlert, S. Grimme, G. Erker, 2021, Chemistry.

Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r2SCAN

J. Perdew, S. Ehlert, Jianwei Sun, 2022, Physical Review B.

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory.

S. Ehlert, S. Grimme, P. Schwerdtfeger, 2019, Physical chemistry chemical physics : PCCP.

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

R J Maurer, B Hourahine, B Aradi, 2020, The Journal of chemical physics.

Aggregation Behavior of a Six-Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System.

S. Ehlert, S. Grimme, G. Erker, 2018, Angewandte Chemie.

Aggregation Behavior of a Six‐Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System

S. Ehlert, S. Grimme, G. Erker, 2018, Angewandte Chemie.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

r2SCAN-3c: A "Swiss army knife" composite electronic-structure method.

S. Ehlert, Andreas Hansen, S. Grimme, 2021, The Journal of chemical physics.

Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory.

B. Kirchner, S. Ehlert, S. Grimme, 2021, The Journal of chemical physics.

Toward Modern Fortran Tooling and a Thriving Developer Community pdf

Arjen Markus, Milan Curcic, Jérémie Vandenplas, 2021, ArXiv.

TBMaLT, a flexible toolkit for combining tight-binding and machine learning.

S. Ehlert, S. Grimme, T. Frauenheim, 2023, The Journal of chemical physics.

Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50.

S. Ehlert, S. Grimme, Hagen Neugebauer, 2021, The Journal of chemical physics.

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Zachary L Glick, Andrew C. Simmonett, Levi N. Naden, 2021, The Journal of chemical physics.

Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r$^{2}$SCAN+rVV10

J. Perdew, S. Ehlert, Jianwei Sun, 2022, 2204.11717.

r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications.

J. Perdew, S. Ehlert, U. Huniar, 2020, The Journal of chemical physics.

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

S. Ehlert, Andreas Hansen, S. Grimme, 2020 .

A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

Eike Caldeweyher, S. Ehlert, Philipp Pracht, 2019 .

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes.

Eike Caldeweyher, S. Ehlert, Andreas Hansen, 2019, Accounts of chemical research.

ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table.

S. Ehlert, S. Grimme, M. Bursch, 2023, Physical chemistry chemical physics : PCCP.

High‐throughput screening of spin states for transition metal complexes with spin‐polarized extended tight‐binding methods

S. Ehlert, Andreas Hansen, S. Grimme, 2023, J. Comput. Chem..

Extended Conduction-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods.

S. Ehlert, S. Grimme, M. Stahn, 2023, The journal of physical chemistry. A.

Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends.

S. Ehlert, S. Grimme, Marvin Friede, 2023, Journal of chemical theory and computation.

dxtb-An efficient and fully differentiable framework for extended tight-binding.

S. Ehlert, Christian Hölzer, Marvin Friede, 2024, The Journal of chemical physics.