Automatic generation of Chemical Models

Rezultaty

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.

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.

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

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

Publikacje

Improving the Silicon Interactions of GFN-xTB

Autorzy: Toon Verstraelen; Leonid Komissarov
Opublikowane w: JOURNAL OF CHEMICAL INFORMATION AND MODELING, Numer 15499596, 2021, ISSN 1549-9596
Wydawca: American Chemical Society
DOI: 10.1021/acs.jcim.1c01170

Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects

Autorzy: Felix Schmalz, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard
Opublikowane w: ACS Omega, Numer 5/5, 2020, Strona(/y) 2242-2253, ISSN 2470-1343
Wydawca: American Chemical Society
DOI: 10.1021/acsomega.9b03383

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.

Autorzy: Leonid Komissarov; Robert Rüger; Matti Hellström; Toon Verstraelen
Opublikowane w: JOURNAL OF CHEMICAL INFORMATION AND MODELING, Numer 15499596, 2021, ISSN 1549-9596
Wydawca: American Chemical Society
DOI: 10.48550/arxiv.2102.08843

Zeo-1, a computational data set of zeolite structures

Autorzy: Komissarov, L., Verstraelen, T.
Opublikowane w: Sci Data, Numer 20524463, 2022, ISSN 2052-4463
Wydawca: 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

Autorzy: Toon Verstraelen; Michael Freitas Gustavo
Opublikowane w: JOURNAL OF CHEMINFORMATICS, Numer 17582946, 2022, ISSN 1758-2946
Wydawca: Chemistry Central
DOI: 10.1186/s13321-022-00581-z

Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration

Autorzy: Gabriel Rath; Wassja A. Kopp; Kai Leonhard
Opublikowane w: Journal of Chemical Information and Modeling, Numer 15499596, 2021, ISSN 1549-9596
Wydawca: American Chemical Society
DOI: 10.1021/acs.jcim.1c00668

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