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AutoCheMo SIGNED

Automatic generation of Chemical Models

Total Cost €

0

EC-Contrib. €

0

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.

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

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 NL (AMSTERDAM) coordinator 413˙186.00
2    UNIVERSITEIT GENT BE (GENT) participant 313˙280.00
3    RHEINISCH-WESTFAELISCHE TECHNISCHE HOCHSCHULE AACHEN 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.

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