Automatic generation of Chemical Models

Informazioni relative al progetto

AutoCheMo

ID dell’accordo di sovvenzione: 814143

DOI 10.3030/814143

Progetto chiuso

Data della firma CE 5 Luglio 2018

Data di avvio 1 Settembre 2018

Data di completamento 31 Agosto 2022

Finanziato da

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Costo totale € 1 035 430,08

Contributo UE € 1 035 430,08

Coordinato da

SOFTWARE FOR CHEMISTRY & MATERIALS BV
Netherlands

Risultati finali

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

Pubblicazioni

Peer reviewed articles (6)

Improving the Silicon Interactions of GFN-xTB

Autori: Toon Verstraelen; Leonid Komissarov
Pubblicato in: JOURNAL OF CHEMICAL INFORMATION AND MODELING, Numero 15499596, 2021, ISSN 1549-9596
Editore: American Chemical Society
DOI: 10.1021/acs.jcim.1c01170

Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects

Autori: Felix Schmalz, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard
Pubblicato in: ACS Omega, Numero 5/5, 2020, Pagina/e 2242-2253, ISSN 2470-1343
Editore: American Chemical Society
DOI: 10.1021/acsomega.9b03383

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.

Autori: Leonid Komissarov; Robert Rüger; Matti Hellström; Toon Verstraelen
Pubblicato in: JOURNAL OF CHEMICAL INFORMATION AND MODELING, Numero 15499596, 2021, ISSN 1549-9596
Editore: American Chemical Society
DOI: 10.48550/arxiv.2102.08843

Zeo-1, a computational data set of zeolite structures

Autori: Komissarov, L., Verstraelen, T.
Pubblicato in: Sci Data, Numero 20524463, 2022, ISSN 2052-4463
Editore: 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

Autori: Toon Verstraelen; Michael Freitas Gustavo
Pubblicato in: JOURNAL OF CHEMINFORMATICS, Numero 17582946, 2022, ISSN 1758-2946
Editore: Chemistry Central
DOI: 10.1186/s13321-022-00581-z

Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration

Autori: Gabriel Rath; Wassja A. Kopp; Kai Leonhard
Pubblicato in: Journal of Chemical Information and Modeling, Numero 15499596, 2021, ISSN 1549-9596
Editore: American Chemical Society
DOI: 10.1021/acs.jcim.1c00668