Automatic generation of Chemical Models

Deliverables

Websites, patent fillings, videos etc. (3)

Creation of website and social media sites

Public online presence of the network. Connected to D6.4.

Lecture podcasts, YouTube videos, webinars

Multimedia content disseminating results from the action to different audiences

Website published, social media pages established

Visible online presence of the network.

Other (4)

Advertisement of ESR positions

The ESR positions will be advertised through different channels, including EURAXESS.

Presentations (oral and poster) at international conferences

The dissemination of results will include presentations in scientific and industrial conferences.

Scientific publications

The dissemination of results will include publication in scientific journals.

Recruitment workshop

Candidates to ESR positions will be invited to a workshop organized along with the kickoff meeting.

Documents, reports (1)

PhD theses

If possible and depending of each ESRs circumstances we will aim for them to deposit and defend their PhD thesis during the action

Publications

Peer reviewed articles (6)

Improving the Silicon Interactions of GFN-xTB

Author(s): Toon Verstraelen; Leonid Komissarov
Published in: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 15499596, 2021, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.1c01170

Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects

Author(s): Felix Schmalz, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard
Published in: ACS Omega, 5/5, 2020, Page(s) 2242-2253, ISSN 2470-1343
Publisher: American Chemical Society
DOI: 10.1021/acsomega.9b03383

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.

Author(s): Leonid Komissarov; Robert Rüger; Matti Hellström; Toon Verstraelen
Published in: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 15499596, 2021, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.48550/arxiv.2102.08843

Zeo-1, a computational data set of zeolite structures

Author(s): Komissarov, L., Verstraelen, T.
Published in: Sci Data, 20524463, 2022, ISSN 2052-4463
Publisher: Springer Nature
DOI: 10.1038/s41597-022-01160-5

GloMPO (Globally Managed Parallel Optimization) : a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations

Author(s): Toon Verstraelen; Michael Freitas Gustavo
Published in: JOURNAL OF CHEMINFORMATICS, 17582946, 2022, ISSN 1758-2946
Publisher: Chemistry Central
DOI: 10.1186/s13321-022-00581-z

Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration

Author(s): Gabriel Rath; Wassja A. Kopp; Kai Leonhard
Published in: Journal of Chemical Information and Modeling, 15499596, 2021, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.1c00668