Automatic generation of Chemical Models

Informations projet

AutoCheMo

N° de convention de subvention: 814143

DOI

10.3030/814143

Projet clôturé

Date de signature de la CE 5 Juillet 2018

Date de début 1 Septembre 2018

Date de fin 31 Août 2022

Financé au titre de

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coût total

€ 1 035 430,08

Contribution de l’UE

€ 1 035 430,08

Coordonné par

SOFTWARE FOR CHEMISTRY & MATERIALS BV
Netherlands

CORDIS fournit des liens vers les livrables publics et les publications des projets HORIZON.

Les liens vers les livrables et les publications des projets du 7e PC, ainsi que les liens vers certains types de résultats spécifiques tels que les jeux de données et les logiciels, sont récupérés dynamiquement sur OpenAIRE .

Livrables

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 (5)

Advertisement of ESR positions

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

Public engagement events

The network will aim to engage the public taking part in Open Days initiatives publications in popular media etc

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.

Demonstrators, pilots, prototypes (1)

Yearly releases of ADF Modelling Suite incorporating novel methods

A major channel for the dissemination and valorization of results from the action will be the ADF Modelling Suite releases

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

Auteurs: Toon Verstraelen; Leonid Komissarov
Publié dans: JOURNAL OF CHEMICAL INFORMATION AND MODELING, Numéro 15499596, 2021, ISSN 1549-9596
Éditeur: American Chemical Society
DOI: 10.1021/acs.jcim.1c01170

Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects

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

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.

Auteurs: Leonid Komissarov; Robert Rüger; Matti Hellström; Toon Verstraelen
Publié dans: JOURNAL OF CHEMICAL INFORMATION AND MODELING, Numéro 15499596, 2021, ISSN 1549-9596
Éditeur: American Chemical Society
DOI: 10.48550/arxiv.2102.08843

Zeo-1, a computational data set of zeolite structures

Auteurs: Komissarov, L., Verstraelen, T.
Publié dans: Sci Data, Numéro 20524463, 2022, ISSN 2052-4463
Éditeur: 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

Auteurs: Toon Verstraelen; Michael Freitas Gustavo
Publié dans: JOURNAL OF CHEMINFORMATICS, Numéro 17582946, 2022, ISSN 1758-2946
Éditeur: Chemistry Central
DOI: 10.1186/s13321-022-00581-z

Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration

Auteurs: Gabriel Rath; Wassja A. Kopp; Kai Leonhard
Publié dans: Journal of Chemical Information and Modeling, Numéro 15499596, 2021, ISSN 1549-9596
Éditeur: American Chemical Society
DOI: 10.1021/acs.jcim.1c00668