Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization
| Document Type: | Article |
|---|---|
| Language: | English |
| Author: | Max Müller, Alexander Hagg, Robin Strickstrock, Marco Hülsmann, Alexander Asteroth, Karl N. Kirschner, Dirk Reith |
| Parent Title (English): | Journal of Chemical Information and Modeling |
| Volume: | 63 |
| Issue: | 7 |
| First Page: | 1872 |
| Last Page: | 1881 |
| ISSN: | 1549-9596 |
| DOI: | https://doi.org/10.1021/acs.jcim.2c01231 |
| PMID: | https://pubmed.ncbi.nlm.nih.gov/36942658 |
| Publisher: | American Chemical Society (ACS) |
| Date of first publication: | 2023/03/21 |
| Departments, institutes and facilities: | Fachbereich Informatik |
| Fachbereich Ingenieurwissenschaften und Kommunikation | |
| Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) | |
| Dewey Decimal Classification (DDC): | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Fields of research: | Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) / Arbeitsgruppe Computational Chemistry |
| Entry in this database: | 2023/04/05 |
