Quantum Chemistry on Interstellar Grains
Rimola Gibert, Albert (Universitat Autònoma de Barcelona. Departament de Química)

Data:	2021
Resum:	The purpose of QUANTUMGRAIN is to obtain new data on the role of interstellar grains in the chemistry occurring in the Universe by means of theoretical methods based on computational chemistry. This new data includes structures of newly developed ice grain models, unexplored synthetic routes for the formation of the molecules, and the related structures energetics and dynamics. Thus, it merges quite different simulation activities that are producing data in heterogeneous formats . Also, the size of datasets varies greatly as a function of the associated source of simulation, from a few Mbytes up to hundreds of Gbytes. The expected size of the data should not exceed 1 Tb. The data provided from computer simulations are mainly output files from different specific computational chemistry programs and packages. Some of them are commercial (Gaussian, CRYSTAL17 and VASP) while others are free of charge (CP2K, QuantumESPRESSO, ORCA and XTB). The generated files and extensions are well known within the computational chemistry community. They will be readable by any standard text editor (vi for Linux, standard text-editor for OSX and Windows operating systems). The new data will complement the literature data because they are new and will serve the Astrochemical, Astronomical, and computational chemistry communities. Internally we reuse data provided in each WP. For instance, new grain structures will be reused to run reactivity simulations. All data are meant to be available for long-term usage as they can be adopted by other researcher organizations as a starting point for different purposes than the one of QUANTUMGRAIN. The computational data will be useful to other modelers involved in the gas-grain fields, such as surface scientists, chemical physicists and astrochemical modelers.
Ajuts:	European Commission 865657
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Pla de gestió de dades

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