Explore the words cloud of the MOLEQULE project. It provides you a very rough idea of what is the project "MOLEQULE" about.
The following table provides information about the project.
Coordinator |
ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
Organization address contact info |
Coordinator Country | Switzerland [CH] |
Project website | https://lcpt.epfl.ch/ |
Total cost | 1˙998˙638 € |
EC max contribution | 1˙998˙638 € (100%) |
Programme |
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC)) |
Code Call | ERC-2015-CoG |
Funding Scheme | ERC-COG |
Starting year | 2016 |
Duration (year-month-day) | from 2016-09-01 to 2021-08-31 |
Take a look of project's partnership.
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1 | ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE | CH (LAUSANNE) | coordinator | 1˙998˙638.00 |
Many physical and chemical processes in nature as well as an increasing number of man-made devices exploit the quantum properties of electrons, nuclei, and the quantum signatures of the coupling between nuclear and electronic motions. To optimize the design of novel devices and to correctly interpret physical processes studied, e.g., by experiments probing the molecular dynamics induced by interactions with ultrafast laser pulses, quantitative simulations are required. Although ninety years have passed since the discovery of Schrödinger’s equation, these simulations remain extremely difficult for systems with more than a few degrees of freedom. While some physicists are satisfied with a theoretical model that describes the system qualitatively, in chemistry the promising term ``ab initio quantum molecular dynamics' is frequently misused for methods treating nuclear motion classically and using quantum mechanics only for electrons. The first goal of this project is, therefore, to bridge these two philosophies and combine accurate ab initio electronic structure calculations with accurate quantum or semiclassical treatment of the nuclear dynamics. Since the exact solution of time-dependent Schrödinger’s equation scales exponentially with the number of atoms, accelerating computers even by orders of magnitude will not break the exponential barrier to simulating molecular quantum dynamics. The second goal of this project is, therefore, developing and implementing both exact and approximate computationally efficient quantum dynamics methods applicable to polyatomic molecules. The last goal of the project is developing systematic methods for interpreting spectra of complex systems in terms of the underlying nuclear and electronic dynamics. To summarize in simple terms, the ultimate objective is developing theoretical methods that will allow replacing the popular classical molecular dynamics movies by their quantum analogs.
year | authors and title | journal | last update |
---|---|---|---|
2019 |
Konstantin Karandashev, Jiřà VanÃÄek A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations published pages: 174116, ISSN: 0021-9606, DOI: 10.1063/1.5124469 |
The Journal of Chemical Physics 151/17 | 2019-11-15 |
2017 |
Jiřà VanÃÄek Several Semiclassical Approaches to Time-resolved Spectroscopy published pages: 283-287, ISSN: 0009-4293, DOI: 10.2533/chimia.2017.283 |
CHIMIA International Journal for Chemistry 71/5 | 2019-06-18 |
2018 |
Aurélien Patoz, Tomislav BeguÅ¡ić, Jiřà VanÃÄek On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation published pages: 2367-2372, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b00827 |
The Journal of Physical Chemistry Letters 9 (9) | 2019-06-18 |
2017 |
Sergey V. Antipov, Swarnendu Bhattacharyya, Krystel El Hage, Zhen-Hao Xu, Markus Meuwly, Ursula Rothlisberger, Jiřà VanÃÄek Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches published pages: 61509, ISSN: 2329-7778, DOI: 10.1063/1.4996559 |
Structural Dynamics 4/6 | 2019-06-18 |
2019 |
Seonghoon Choi, Jiřà VanÃÄek Efficient geometric integrators for nonadiabatic quantum dynamics in the adiabatic basis published pages: , ISSN: , DOI: |
Accepted in J. Chem. Phys. | 2019-05-22 |
2019 |
Julien Roulet, Seonghoon Choi, Jiřà VanÃÄek Efficient geometric integrators for nonadiabatic quantum dynamics in the diabatic basis published pages: , ISSN: , DOI: |
Revised manuscript submitted to J. Chem. Phys. | 2019-05-22 |
2019 |
Jiřà VanÃÄek,Tomislav BeguÅ¡ić Ab initio semiclassical evaluation of vibrationally resolved electronic spectra with thawed Gaussians published pages: , ISSN: , DOI: |
Molecular Spectroscopy and Quantum Dynamics | 2019-05-27 |
2019 |
Tomislav BeguÅ¡ić, Manuel Cordova, and Jiřà VanÃÄek Single-Hessian thawed Gaussian approximation published pages: , ISSN: 0021-9606, DOI: 10.1063/1.5090122 |
The Journal of Chemical Physics 150/15 | 2019-05-22 |
2018 |
Tomislav BeguÅ¡ić, Aurélien Patoz, Miroslav Å ulc, Jiřà VanÃÄek On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra published pages: 152-163, ISSN: 0301-0104, DOI: 10.1016/j.chemphys.2018.08.003 |
Chemical Physics 515 | 2019-03-18 |
2018 |
Tomislav BeguÅ¡ić, Julien Roulet, Jiřà VanÃÄek On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra published pages: 244115, ISSN: 0021-9606, DOI: 10.1063/1.5054586 |
The Journal of Chemical Physics 149/24 | 2019-03-12 |
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