Automatic generation of Chemical Models

Projektinformationen

AutoCheMo

ID Finanzhilfevereinbarung: 814143

DOI 10.3030/814143

Projekt abgeschlossen

EK-Unterschriftsdatum 5 Juli 2018

Startdatum 1 September 2018

Enddatum 31 August 2022

Finanziert unter

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Gesamtkosten € 1 035 430,08

EU-Beitrag € 1 035 430,08

Koordiniert durch

SOFTWARE FOR CHEMISTRY & MATERIALS BV
Netherlands

Leistungen

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

Veröffentlichungen

Peer reviewed articles (6)

Improving the Silicon Interactions of GFN-xTB

Autoren: Toon Verstraelen; Leonid Komissarov
Veröffentlicht in: JOURNAL OF CHEMICAL INFORMATION AND MODELING, Ausgabe 15499596, 2021, ISSN 1549-9596
Herausgeber: American Chemical Society
DOI: 10.1021/acs.jcim.1c01170

Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects

Autoren: Felix Schmalz, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard
Veröffentlicht in: ACS Omega, Ausgabe 5/5, 2020, Seite(n) 2242-2253, ISSN 2470-1343
Herausgeber: American Chemical Society
DOI: 10.1021/acsomega.9b03383

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.

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

Zeo-1, a computational data set of zeolite structures

Autoren: Komissarov, L., Verstraelen, T.
Veröffentlicht in: Sci Data, Ausgabe 20524463, 2022, ISSN 2052-4463
Herausgeber: 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

Autoren: Toon Verstraelen; Michael Freitas Gustavo
Veröffentlicht in: JOURNAL OF CHEMINFORMATICS, Ausgabe 17582946, 2022, ISSN 1758-2946
Herausgeber: Chemistry Central
DOI: 10.1186/s13321-022-00581-z

Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration

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