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AutoCheMo SIGNED

Automatic generation of Chemical Models

Total Cost €

EC-Contrib. €

Partnership

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AutoCheMo project word cloud

Explore the words cloud of the AutoCheMo project. It provides you a very rough idea of what is the project "AutoCheMo" about.

industrial quantum mechanical enormous esrs collaborate leaders share limitations extensive theory reliability extended transition oriented automatic plenty center expertise modeling implementations scaling platform scientific exploration network respectively group reaxff skills tools progress simulation amount models labor local corresponding beneficiaries packages contains tool modes exchange reaction leonhard flourish theoretical sometimes collaborations esr workshops aachen derivation surmount ideal students events bottlenecks unfeasible description training actions decades specialist phd software dispersed touches simulations anharmonic molecular commercial reactors scm courses rwth chemical university networks company perspective manual timeline chemtrayzer ghent academic transferable conjunction international

Project "AutoCheMo" data sheet

The following table provides information about the project.

Coordinator	SOFTWARE FOR CHEMISTRY & MATERIALS BV Organization address address: DE BOELELAAN 1083 city: AMSTERDAM postcode: 1081 HV website: www.scm.com contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.
Coordinator Country	Netherlands [NL]
Total cost	1˙035˙430 €
EC max contribution	1˙035˙430 € (100%)
Programme	1. H2020-EU.1.3.1. (Fostering new skills by means of excellent initial training of researchers)
Code Call	H2020-MSCA-ITN-2018
Funding Scheme	MSCA-ITN-EID
Starting year	2018
Duration (year-month-day)	from 2018-09-01 to 2022-08-31

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	SOFTWARE FOR CHEMISTRY & MATERIALS BV SOFTWARE FOR CHEMISTRY & MATERIALS BV Organization address address: DE BOELELAAN 1083 city: AMSTERDAM postcode: 1081 HV website: www.scm.com contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	NL (AMSTERDAM)	coordinator	413˙186.00
2	UNIVERSITEIT GENT UNIVERSITEIT GENT Organization address address: SINT PIETERSNIEUWSTRAAT 25 city: GENT postcode: 9000 website: http://www.ugent.be contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	BE (GENT)	participant	313˙280.00
3	RHEINISCH-WESTFAELISCHE TECHNISCHE HOCHSCHULE AACHEN RHEINISCH-WESTFAELISCHE TECHNISCHE HOCHSCHULE AACHEN Organization address address: TEMPLERGRABEN 55 city: AACHEN postcode: 52062 website: www.rwth-aachen.de contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (AACHEN)	participant	308˙963.00

Map

Project objective

The scientific software company SCM, the Center for Molecular Modeling at Ghent University, and the Leonhard group at RWTH Aachen University, who share established collaborations in method development and software implementation as well as in the training of PhD students, propose to develop new concepts and tools to advance the field of complex reaction systems modelling. The automatic derivation of complex chemical models from molecular simulations has the potential to become a very cost-effective tool in the design of industrial chemical reactors. This has driven the enormous progress in the field over the past decades but the exploration of complex reaction networks currently still requires an extensive (and sometimes unfeasible) amount of manual labor. We will surmount these manual bottlenecks by extending established methodologies (ChemTraYzer, ReaxFF and transition state theory) and by addressing their main limitations (scaling towards extended systems, overall reliability and the quantum-mechanical description of anharmonic modes, respectively) with new theoretical models and their corresponding implementations in user-friendly simulation software. The project contains four well-aimed research-oriented work packages, with one ESR taking the lead in each topic but with plenty opportunities to collaborate and exchange results. Each topic touches upon the expertise of all beneficiaries, yet they all have their own commercial or academic perspective on the project. Research actions are organized in conjunction with local and network-wide training, including academic and industrial specialist courses, transferable skills training, (international) workshops and training-through-research. The training events are dispersed throughout the timeline of the project, which will be an ideal platform for the ESRs to flourish and become future leaders in academic or industrial research.

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The information about "AUTOCHEMO" are provided by the European Opendata Portal: CORDIS opendata.