| Original language | English |
|---|---|
| Article number | 014005 |
| Number of pages | 18 |
| Journal | Electronic Structure |
| Volume | 4 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Mar 2022 |
Funding
AcknowledgmentsWe acknowledge support from the European Research Council (ERC-CoG Grant QML). This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant Agreement #772834. This work was partly supported by the NCCR MARVEL, funded by the Swiss National Science Foundation. We also acknowledge support by the Swiss National Science foundation (No. PP00P2_138932, 407540_167186 NFP 75 Big Data, 200021_175747, NCCR MARVEL). Some calculations were performed at sciCORE (http://scicore.unibas.ch/) scientific computing core facility at University of Basel.
Austrian Fields of Science 2012
- 103006 Chemical physics
Keywords
- non-covalent
- interactions
- S66
- electric field
- CCSD(T)
- DFT
- van der Waals
- GENERALIZED-GRADIENT-APPROXIMATION
- LOCAL COUPLED-CLUSTER
- ELECTROSTATIC CATALYSIS
- BASIS-SETS
- AB-INITIO
- RECOMBINATION KINETICS
- CHARGE RECOMBINATION
- REACTION CENTERS
- ENERGY
- POLARIZABILITIES
Fingerprint
Dive into the research topics of 'Non-covalent interactions between molecular dimers (S66) in electric fields'. Together they form a unique fingerprint.Projects
- 1 Finished
-
QML: Quantum Machine Learning: Chemical Reactions with Unprecedented Speed and Accuracy
von Lilienfeld-Toal, O. A. (Project Lead)
1/10/20 → 31/03/22
Project: Research funding
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