#	Pagina
attuale pagina	/open-h2020/projects/220132/index.html

Opendata, web and dolomites

PushQChem SIGNED

Pushing Quantum Chemistry by Advancing Photoswitchable Catalysis

Total Cost €

EC-Contrib. €

Partnership

Views

PushQChem project word cloud

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

external accuracy switch inherent molecular trending fashion size catalysts switchable actuators complexity thoroughly site off innovations benefit motions comfort intricate complement computational fluxional push turned stimuli efficiencies anticipated artificial rigid calls reasonable furnish conformational methodological reached perfect quantum edge subjects area machine toolbox array community combined insights medium molecules techniques driving cutting generation flexible zone emphasis photoswitchable opening function synergy enantioselectivity formulated latest placed catalysis exploits substrate broadly mapping chemistry configurational output gap architectures strategies smart morphology bridge applicability machines hindering chemical principles experiment learning organic modern catalytic

Project "PushQChem" data sheet

The following table provides information about the project.

Coordinator	ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE Organization address address: BATIMENT CE 3316 STATION 1 city: LAUSANNE postcode: 1015 website: www.epfl.ch 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	Switzerland [CH]
Total cost	1˙949˙385 €
EC max contribution	1˙949˙385 € (100%)
Programme	1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
Code Call	ERC-2018-COG
Funding Scheme	ERC-COG
Starting year	2019
Duration (year-month-day)	from 2019-10-01 to 2024-09-30

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE Organization address address: BATIMENT CE 3316 STATION 1 city: LAUSANNE postcode: 1015 website: www.epfl.ch contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	CH (LAUSANNE)	coordinator	1˙949˙385.00

Map

Project objective

This project exploits the synergy between the trending area of artificial molecular machines and cutting edge computational chemistry approaches. Specific emphasis is placed on photoswitchable catalysts, which respond to external stimuli with a conformational or configurational change. These controllable motions allow catalytic function to be turned ON/OFF in a switch type fashion by opening/hindering access of a substrate to a catalytic site. On one hand, the rich morphology and chemistry of these smart catalysts calls for computational insights and design principles that complement experiment and push the field forward. On the other hand, the inherent complexity of these highly fluxional molecules makes them perfect subjects for driving modern quantum chemistry out of its comfort zone. To benefit from this synergy, the latest innovations in quantum chemistry-based machine learning techniques will be combined with methods capable of thoroughly mapping the intricate chemistry of molecular actuators. Overall, we aim to bridge the gap between the current state-of-the-art, which has reached reasonable quantum chemical accuracy for rigid medium size organic molecules, and more challenging fluxional architectures. The proposed methodological toolbox will be applied to the field of smart catalysis where general strategies for improving the efficiencies and enhancing enantioselectivity will be formulated. Thus, this project involves exploiting a wide range of modern computational approaches to chemical tasks that are broadly relevant to flexible/switchable catalytic systems. The anticipated output will furnish the computational chemistry community with a comprehensive array of novel next-generation approaches with applicability beyond the field of molecular machines.

Deliverables

List of deliverables.
Data Management Plan	Open Research Data Pilot	2020-04-09 20:11:36

Take a look to the deliverables list in detail: detailed list of PushQChem deliverables.

Publications

List of publications.
year	authors and title	journal	last update
2020	Raimon Fabregat, Alberto Fabrizio, Benjamin Meyer, Daniel Hollas, ClÃ©mence Corminboeuf Hamiltonian-reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry published pages: , ISSN: 1549-9618, DOI: 10.1021/acs.jctc.0c00100	Journal of Chemical Theory and Computation	2020-04-04

Are you the coordinator (or a participant) of this project? Plaese send me more information about the "PUSHQCHEM" project.

For instance: the website url (it has not provided by EU-opendata yet), the logo, a more detailed description of the project (in plain text as a rtf file or a word file), some pictures (as picture files, not embedded into any word file), twitter account, linkedin page, etc.

Send me an email (fabio@fabiodisconzi.com) and I put them in your project's page as son as possible.

Thanks. And then put a link of this page into your project's website.

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