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Employment (1)

Microsoft Research: Amsterdam, NL

2022-10-01 to present
Employment
Source: Self-asserted source
Sebastian Ehlert

Education and qualifications (1)

University of Bonn: Bonn, DE

2014-10-01 to 2022-09-30
Education
Source: Self-asserted source
Sebastian Ehlert

Works (31)

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

The Journal of Physical Chemistry A
2025-03-13 | Journal article
DOI: 10.1021/acs.jpca.4c08263
Contributors: Abylay Katbashev; Marcel Stahn; Thomas Rose; Vahideh Alizadeh; Marvin Friede; Christoph Plett; Pit Steinbach; Sebastian Ehlert
Source: check_circle
Crossref

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

2025-02-18 | Preprint
DOI: 10.26434/chemrxiv-2024-pvfs0-v2
Contributors: Abylay Katbashev; Marcel Stahn; Thomas Rose; Vahideh Alizadeh; Marvin Friede; Christoph Plett; Pit Steinbach; Sebastian Ehlert
Source: check_circle
Crossref

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

2024-12-10 | Preprint
DOI: 10.26434/chemrxiv-2024-pvfs0
Contributors: Abylay Katbashev; Marcel Stahn; Thomas Rose; Vahideh Alizadeh; Marvin Friede; Christoph Plett; Pit Steinbach; Sebastian Ehlert
Source: check_circle
Crossref

Simple DFT-D3: Library first implementation of the D3 dispersion correction

Journal of Open Source Software
2024-11-29 | Journal article
DOI: 10.21105/joss.07169
Contributors: Sebastian Ehlert
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2024-08-14 | Journal article
DOI: 10.1063/5.0216715
Contributors: Marvin Friede; Christian Hölzer; Sebastian Ehlert; Stefan Grimme
Source: check_circle
Crossref

CREST—A program for the exploration of low-energy molecular chemical space

The Journal of Chemical Physics
2024-03-21 | Journal article
DOI: 10.1063/5.0197592
Contributors: Philipp Pracht; Stefan Grimme; Christoph Bannwarth; Fabian Bohle; Sebastian Ehlert; Gereon Feldmann; Johannes Gorges; Marcel Müller; Tim Neudecker; Christoph Plett et al.
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2023-11-28 | Journal article
DOI: 10.1021/acs.jctc.3c00717
Contributors: Marvin Friede; Sebastian Ehlert; Stefan Grimme; Jan-Michael Mewes
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Crossref

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

Journal of Computational Chemistry
2023-10-15 | Journal article
DOI: 10.1002/jcc.27185
Contributors: Hagen Neugebauer; Benedikt Bädorf; Sebastian Ehlert; Andreas Hansen; Stefan Grimme
Source: check_circle
Crossref

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

The Journal of Physical Chemistry A
2023-08-24 | Journal article
DOI: 10.1021/acs.jpca.3c04382
Contributors: Marcel Stahn; Sebastian Ehlert; Stefan Grimme
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2023-01-21 | Journal article
DOI: 10.1063/5.0132892
Contributors: A. McSloy; G. Fan; W. Sun; C. Hölzer; M. Friede; S. Ehlert; N.-E. Schütte; S. Grimme; T. Frauenheim; B. Aradi
Source: check_circle
Crossref

Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r2SCAN+rVV10

Physical Review B
2022-08-23 | Journal article
DOI: 10.1103/PhysRevB.106.075422
Contributors: Jinliang Ning; Manish Kothakonda; James W. Furness; Aaron D. Kaplan; Sebastian Ehlert; Jan Gerit Brandenburg; John P. Perdew; Jianwei Sun
Source: check_circle
Crossref

Conformational Energy Benchmark for Longer n-Alkane Chains

The Journal of Physical Chemistry A
2022-06-09 | Journal article
DOI: 10.1021/acs.jpca.2c02439
Contributors: Sebastian Ehlert; Stefan Grimme; Andreas Hansen
Source: check_circle
Crossref

Conformational energy benchmark for longer n-alkane chains

2022-05-10 | Preprint
DOI: 10.26434/chemrxiv-2022-cfqhh-v2
Contributors: Sebastian Ehlert; Stefan Grimme; Andreas Hansen
Source: check_circle
Crossref

Conformational energy benchmark for longer n-alkane chains

2022-04-11 | Preprint
DOI: 10.26434/chemrxiv-2022-cfqhh
Contributors: Sebastian Ehlert; Stefan Grimme; Andreas Hansen
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2022-04-07 | Journal article
DOI: 10.1063/5.0086040
Contributors: Markus Bursch; Hagen Neugebauer; Sebastian Ehlert; Stefan Grimme
Source: check_circle
Crossref

The State of Fortran

Computing in Science & Engineering
2022-03-01 | Journal article
DOI: 10.1109/MCSE.2022.3159862
Contributors: Laurence J. Kedward; Balint Aradi; Ondrej Certik; Milan Curcic; Sebastian Ehlert; Philipp Engel; Rohit Goswami; Michael Hirsch; Asdrubal Lozada-Blanco; Vincent Magnin et al.
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Crossref

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

The Journal of Chemical Physics
2021-11-28 | Journal article
DOI: 10.1063/5.0059356
Contributors: Daniel G. A. Smith; Annabelle T. Lolinco; Zachary L. Glick; Jiyoung Lee; Asem Alenaizan; Taylor A. Barnes; Carlos H. Borca; Roberto Di Remigio; David L. Dotson; Sebastian Ehlert et al.
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2021-09-14 | Journal article
DOI: 10.1063/5.0061187
Contributors: Paul Zaby; Johannes Ingenmey; Barbara Kirchner; Stefan Grimme; Sebastian Ehlert
Source: check_circle
Crossref

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

Chemistry – A European Journal
2021-08-19 | Journal article
DOI: 10.1002/chem.202100835
Part of ISSN: 0947-6539
Part of ISSN: 1521-3765
Source: Self-asserted source
Sebastian Ehlert

Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

Journal of Chemical Theory and Computation
2021-07-13 | Journal article
DOI: 10.1021/acs.jctc.1c00471
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Source: Self-asserted source
Sebastian Ehlert

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

2021-05-10 | Preprint
DOI: 10.26434/chemrxiv.14555355.v1
Contributors: Sebastian Ehlert; Marcel Stahn; Sebastian Spicher; Stefan Grimme
Source: check_circle
Crossref

Extended tight‐binding quantum chemistry methods

WIREs Computational Molecular Science
2021-03 | Journal article
DOI: 10.1002/wcms.1493
Contributors: Christoph Bannwarth; Eike Caldeweyher; Sebastian Ehlert; Andreas Hansen; Philipp Pracht; Jakob Seibert; Sebastian Spicher; Stefan Grimme
Source: check_circle
Crossref

r2SCAN-3c: A “Swiss army knife” composite electronic-structure method

The Journal of Chemical Physics
2021-02-14 | Journal article
DOI: 10.1063/5.0040021
Contributors: Stefan Grimme; Andreas Hansen; Sebastian Ehlert; Jan-Michael Mewes
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2021-02-14 | Journal article
DOI: 10.1063/5.0041008
Contributors: Sebastian Ehlert; Uwe Huniar; Jinliang Ning; James W. Furness; Jianwei Sun; Aaron D. Kaplan; John P. Perdew; Jan Gerit Brandenburg
Source: check_circle
Crossref

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

Physical Chemistry Chemical Physics
2020 | Journal article
DOI: 10.1039/d0cp00502a
Part of ISSN: 1463-9076
Part of ISSN: 1463-9084
Source: Self-asserted source
Sebastian Ehlert

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

The Journal of Chemical Physics
2020-03-31 | Journal article
DOI: 10.1063/1.5143190
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Sebastian Ehlert

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

Physical Chemistry Chemical Physics
2019 | Journal article
DOI: 10.1039/c9cp02455g
Part of ISSN: 1463-9076
Part of ISSN: 1463-9084
Source: Self-asserted source
Sebastian Ehlert

A generally applicable atomic-charge dependent London dispersion correction

The Journal of Chemical Physics
2019-04-21 | Journal article
DOI: 10.1063/1.5090222
Contributors: Eike Caldeweyher; Sebastian Ehlert; Andreas Hansen; Hagen Neugebauer; Sebastian Spicher; Christoph Bannwarth; Stefan Grimme
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2019-03-12 | Journal article
DOI: 10.1021/acs.jctc.8b01176
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Source: Self-asserted source
Sebastian Ehlert

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes

Accounts of Chemical Research
2019-01-15 | Journal article
DOI: 10.1021/acs.accounts.8b00505
Contributors: Markus Bursch; Eike Caldeweyher; Andreas Hansen; Hagen Neugebauer; Sebastian Ehlert; Stefan Grimme
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Crossref

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

Angewandte Chemie International Edition
2019-01-14 | Journal article
DOI: 10.1002/anie.201811873
Part of ISSN: 1433-7851
Part of ISSN: 1521-3773
Source: Self-asserted source
Sebastian Ehlert

Peer review (4 reviews for 2 publications/grants)

Review activity for Journal of chemical physics. (2)
Review activity for Journal of chemical theory and computation : (2)
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