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Imaging-XChem

Imaging-XChem: A computational package for ultrafast electronic control in chemistry

Total Cost €

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EC-Contrib. €

0

Partnership

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Project "Imaging-XChem" data sheet

The following table provides information about the project.

Coordinator
UNIVERSIDAD AUTONOMA DE MADRID 

Organization address
address: CALLE EINSTEIN 3 CIUDAD UNIV CANTOBLANCO RECTORADO
city: MADRID
postcode: 28049
website: http://www.uam.es

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 Spain [ES]
 Total cost 150˙000 €
 EC max contribution 150˙000 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2017-PoC
 Funding Scheme ERC-POC
 Starting year 2017
 Duration (year-month-day) from 2017-11-01   to  2019-04-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSIDAD AUTONOMA DE MADRID ES (MADRID) coordinator 150˙000.00

Map

 Project objective

Commercial quantum-chemistry computational packages are widely used in science and chemical industry to predict the properties and reactivity of molecules and to design new compounds and drugs that can eventually be synthesized in the laboratory. The software developed in the framework of the ERC AdG project XCHEM is aimed at providing a full quantum mechanical description of a large variety of chemical processes that cannot be addressed by standard quantum chemistry packages, namely those processes in which molecular ionization takes place. An accurate description of molecular ionization is crucial to develop new applications and make reliable predictions in emerging scientific disciplines, such as attochemistry, single-molecule imaging, and coherent attosecond control of chemical reactions. As it happened with traditional quantum chemistry packages, there is now the need to produce a documented and friendly version of this newly developed software in order to facilitate its widespread use by other scientists, either theoreticians or experimentalists working at huge European infrastructures, and by private sector companies and other stakeholders. This project aims at providing a powerful tool to describe molecular ionization by attosecond laser pulses by transforming the outputs of the ERC AdG XCHEM project in a service-oriented software system. Main efforts will be directed to (i) document, optimize and test the codes under different architectures, (ii) implement a user interface in order to simplify its future use, (iii) explore different itineraries to ensure a proper exploitation of the product, and (iv) prepare training sessions and material to facilitate the incorporation of this new technology to less expert users.

 Publications

year authors and title journal last update
List of publications.
2018 Markus Klinker, Carlos Marante, Luca Argenti, Jesús González-Vázquez, Fernando Martín
Partial cross sections and interfering resonances in photoionization of molecular nitrogen
published pages: 033413 (9 pp), ISSN: 2469-9926, DOI: 10.1103/PhysRevA.98.033413
Physical Review A 98/3 2019-10-15
2019 L. Barreau, C. L. M. Petersson, M. Klinker, A. Camper, C. Marante, T. Gorman, D. Kiesewetter, L. Argenti, P. Agostini, J. Gonzalez-Vazquez, L. F. DiMauro, P. Salieres, and F. Martín
Disentangling spectral phases of interfering autoionizing states from attosecond interferometric measurements
published pages: 253203, ISSN: 0031-9007, DOI: 10.1103/physrevlett.122.253203
Physical Review Letters 2019-10-15
2019 B. I. Schneider, K. Bartschat, O. Zatsarinny, I. Bray, A. Scrinzi, F. Martín, M. Klinker, J. Tennyson, J. D. Gornkiel, and S. Pamidighantam
A science gateway for atomic and molecular physics
published pages: , ISSN: , DOI:
Proceedings of PEARC\'19: Practice and Experience in Advanced Research Computing: Rise of the Machines 2019-10-15
2018 Markus Klinker, Carlos Marante, Luca Argenti, Jesús González-Vázquez, Fernando Martín
Electron Correlation in the Ionization Continuum of Molecules: Photoionization of N 2 in the Vicinity of the Hopfield Series of Autoionizing States
published pages: 756-762, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.7b03220
The Journal of Physical Chemistry Letters 9/4 2019-10-15

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