Zobrazeno 1 - 5
of 5
pro vyhledávání: '"atom diatom reaction"'
Autor:
Giordano Mancini, Vincenzo Barone, Lorenzo Paoloni, Surajit Nandi, Sergio Rampino, Federico Lazzari, Andrea Salvadori, Marta Martino
The virtual-reality framework AVATAR (Advanced Virtual Approach to Topological Analysis of Reactivity) for the immersive exploration of potential-energy landscapes is presented. AVATAR is based on modern consumer-grade virtual-reality technology and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::299ec35b2645269d51f30067980f04a9
https://hdl.handle.net/11384/82830
https://hdl.handle.net/11384/82830
Publikováno v:
Computational Science and Its Applications – ICCSA 2019 ISBN: 9783030243104
ICCSA (6)
ICCSA (6)
Predicting the values of the potential energy surface (PES) for a given chemical system is essential to running the associated dynamics and modeling its evolution in time. To the purpose of modeling chemical reactions involving few atoms, this task i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b206856f0a19b72781277921ccef5168
https://doi.org/10.1007/978-3-030-24311-1_28
https://doi.org/10.1007/978-3-030-24311-1_28
Publikováno v:
Computational Science and Its Applications – ICCSA 2009 ISBN: 9783642024566
ICCSA (2)
ICCSA (2)
A detailed description of the grid implementation on the production computing grid of EGEE of a semiclassical code performing a calculation of atom-diatom reaction rate coefficients is given. An application to the N + N2 reaction for which a massive
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::308cd051b6f0404a5383bd90b84fcefd
http://hdl.handle.net/11391/1367155
http://hdl.handle.net/11391/1367155
Publikováno v:
Chemical Physics
Chemical Physics, Elsevier, 2012, 39, pp.192-198. ⟨10.1016/j.chemphys.2011.04.028⟩
Chemical Physics, Elsevier, 2012, 39, pp.192-198. ⟨10.1016/j.chemphys.2011.04.028⟩
The quantum framework of the Grid Empowered Molecular Simulator GEMS has been assembled on the segment of the European Grid devoted to the Computational Chemistry Virtual Organization. The related grid based workflow allows the ab initio evaluation o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4df59b85229988725c5667f84ba6bc11
https://hal.archives-ouvertes.fr/hal-00874061
https://hal.archives-ouvertes.fr/hal-00874061
Publikováno v:
Journal of computational chemistry. 33(6)
Within the activities of the D37 COST Action, we have further developed the quantum dynamics framework of the grid empowered molecular simulator (GEMS) implemented on the segment of the European grid available to the COMPCHEM (computational chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c1f509ba5867623400ba49addc3072b7
https://pubmed.ncbi.nlm.nih.gov/22213017
https://pubmed.ncbi.nlm.nih.gov/22213017
