Talks
2024
- IPAM, UCLA, Los Angeles, US. Title tbd, invited.
- AIMS, NIST, Rockville, US. Title tbd, invited.
- ISTCP, Qingdao, CN. Title tbd, invited.
- CCSC24, Heidelberg, DE. Symmetries and the Intrinsic Dimensionality of Chemical Space, invited.
- SFB ELCH, Kassel, DE. Quantum Alchemy and PECD.
- AstraZeneca, online. Quantum Alchemy for Property Estimation, invited.
2023
- IPAM, UCLA, Los Angeles, US. Molecular Structure Elucidation: Do we need more accurate or more diverse models?, invited.
- IPAM, UCLA, Los Angeles, US. Advancing Quantum Mechanics with Mathematics and Statistics, invited.
- Bachelorseminar Uni Kassel, Kasel, DE. Computational Chemistry
- NSF MolSSI, College Park, US. Going EAST in chemical space: Challenges and Constraints, invited.
- CINSaT, Friedrichroda, DE. Computational Material Design and the Curse of Dimensionality, invited.
2022
- Bachelorseminar Uni Kassel, Kasel, DE. Computational Chemistry
- Uni Kassel, Kassel, DE. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
- ULTRA, Kassel, DE. Compound Design with Alchemical Perturbations and Differentiable Quantum Chemistry, invited.
- IPAM, UCLA, Los Angeles, US. Systematically improvable models from alchemical perturbations, invited.
- McMaster University, Hamilton, CA. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
- Uni Kiel, Kiel, DE. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
2021
- UCL, London, UK. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
- Uni Kassel, Kassel, DE. Design in Compound Space With Machine Learning and Quantum Alchemy, invited.
- HGS MathComp, Online. Learning Reaction Barriers and Related Geometries, invited.
- STC, Online. Alchemical Enantiomers Simplify Inverse Materials Design Problems.
- YRM, Cagliari, IT. Alchemical Perturbation Density Functional Theory: Scaling with chemical space.
- EPFL Lausanne, Online. Learning reaction barriers and transition state geometries, invited.
- TU Vienna, Online. Machine Learning and Alchemical Perturbation DFT, invited.
2020
- Imperial College London, Online. Quantum Alchemy, invited.
2019
- MRS, Boston, US. Alchemical Perturbation Density Functional Theory, invited.
- sciCORE, Basel, CH. Machine Learning the Computational Cost of Quantum Chemistry.
- MRS, Boston, US. Quantum Machine Learning in Chemical Space.
- SCS, Zurich, CH. Alchemical Perturbation Density Functional Theory.
- DFT, Alicante, ES. Alchemical Perturbation Density Functional Theory.
2018
- TYC, London, UK. Alchemical Perturbation Density Functional Theory, invited.
2017
- STC, Basel, CH. Accelerated Hartree-Fock-Exchange Forces.
- TYC, London, UK. Accelerating the evaluation of Hartree-Fock exchange forces in MD calculations.
2016
- TYC, London, UK. Impact of the crystal surface on proton dynamics at the hematite/water interface.
- CMS, Warwick, UK. Accelerated hybrid density functional molecular dynamics for the hematite/water interface.
2015
- Euromat, Warsaw, PL. Interfaces for Water Splitting: Dynamics of Hematite/Water from Hybrid Functional Molecular Dynamics.
- Psi-K, San Sebastian, ES. Structure and charge transfer at the hematite(001)-water interface from all-QM DFT molecular dynamics.
2013
- DFG 1145, Halle, DE. Parametrization of a Force Field for Perfluorinated Alkanes.