Talks
2025
42 | PhoenixD, Hannover, DE. Title tbd, invited.
41 | TU Ilmenau, Ilmenau, DE. Title tbd, invited.
2024
40 | IPAM, UCLA, Los Angeles, US. Uniform Random Sampling of Chemical Space, invited.
39 | ISTCP, Qingdao, CN. Quantum Alchemy: Treating Chemical Space with Perturbations, invited.
38 | BIRS, Hangzhou, CN. Alchemical derivatives and orbital-free energies, invited.
37 | UFABC, Sao Paulo, BR. Quantum Alchemy: Treating chemically diverse compounds with perturbations, invited.
36 | AIMS, NIST, Rockville, US. Random Sampling of Chemical Space: How to count without counting, invited.
35 | CCSC24, Heidelberg, DE. Symmetries and the Intrinsic Dimensionality of Chemical Space, invited.
34 | SFB ELCH, Kassel, DE. Quantum Alchemy and PECD.
33 | AstraZeneca, online. Quantum Alchemy for Property Estimation, invited.
2023
32 | IPAM, UCLA, Los Angeles, US. Molecular Structure Elucidation: Do we need more accurate or more diverse models?, invited.
31 | IPAM, UCLA, Los Angeles, US. Advancing Quantum Mechanics with Mathematics and Statistics, invited.
30 | Bachelorseminar Uni Kassel, Kasel, DE. Computational Chemistry
29 | NSF MolSSI, College Park, US. Going EAST in chemical space: Challenges and Constraints, invited.
28 | CINSaT, Friedrichroda, DE. Computational Material Design and the Curse of Dimensionality, invited.
2022
27 | Bachelorseminar Uni Kassel, Kasel, DE. Computational Chemistry
26 | Uni Kassel, Kassel, DE. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
25 | ULTRA, Kassel, DE. Compound Design with Alchemical Perturbations and Differentiable Quantum Chemistry, invited.
24 | IPAM, UCLA, Los Angeles, US. Systematically improvable models from alchemical perturbations, invited.
23 | McMaster University, Hamilton, CA. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
22 | Uni Kiel, Kiel, DE. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
2021
21 | UCL, London, UK. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
20 | Uni Kassel, Kassel, DE. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
19 | HGS MathComp, Online. Learning Reaction Barriers and Related Geometries, invited.
18 | STC, Online. Alchemical Enantiomers Simplify Inverse Materials Design Problems.
17 | YRM, Cagliari, IT. Alchemical Perturbation Density Functional Theory: Scaling with chemical space.
16 | EPFL Lausanne, Online. Learning reaction barriers and transition state geometries, invited.
15 | TU Vienna, Online. Machine Learning and Alchemical Perturbation DFT, invited.
2020
14 | Imperial College London, Online. Quantum Alchemy, invited.
2019
13 | MRS, Boston, US. Alchemical Perturbation Density Functional Theory, invited.
12 | sciCORE, Basel, CH. Machine Learning the Computational Cost of Quantum Chemistry.
11 | MRS, Boston, US. Quantum Machine Learning in Chemical Space.
10 | SCS, Zurich, CH. Alchemical Perturbation Density Functional Theory.
9 | DFT, Alicante, ES. Alchemical Perturbation Density Functional Theory.
2018
8 | TYC, London, UK. Alchemical Perturbation Density Functional Theory, invited.
2017
7 | STC, Basel, CH. Accelerated Hartree-Fock-Exchange Forces.
6 | TYC, London, UK. Accelerating the evaluation of Hartree-Fock exchange forces in MD calculations.
2016
5 | TYC, London, UK. Impact of the crystal surface on proton dynamics at the hematite/water interface.
4 | CMS, Warwick, UK. Accelerated hybrid density functional molecular dynamics for the hematite/water interface.
2015
3 | Euromat, Warsaw, PL. Interfaces for Water Splitting: Dynamics of Hematite/Water from Hybrid Functional Molecular Dynamics.
2 | Psi-K, San Sebastian, ES. Structure and charge transfer at the hematite(001)-water interface from all-QM DFT molecular dynamics.
2013
1 | FOR 1145, Halle, DE. Parametrization of a Force Field for Perfluorinated Alkanes.