Periodic simulations - Resultats de la cerca - Dipòsit Digital de Documents de la UAB

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Resultats globals: 4 registres trobats en 0.02 segons.
Articles, 4 registres trobats

Articles	4 registres trobats

10 p, 1.2 MB

Formation of interstellar silicate dust via nanocluster aggregation : Insights from quantum chemistry simulations / Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ; Bromley, Stefan (Universitat de Barcelona. Departament de Química Física)
The issue of formation of dust grains in the interstellar medium is still a matter of debate. One of the most developed proposals suggests that atomic and heteromolecular seeds bind together to initiate a nucleation process leading to the formation of nanostructures resembling very small grain components. [...]
2021 - DOI (Digital Object Identifier)

10.3389/fspas.2021.659494
Frontiers in Astronomy and Space Sciences, Vol. 8 (April 2021) , art. 659494

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25 p, 5.8 MB

Multiscale computational simulation of amorphous silicates' structural, dielectric, and vibrational spectroscopic properties / Martinez-Gonzalez, Jose Angel (Universitat Autònoma de Barcelona. Departament de Química) ; Navarro-Ruiz, Javier (Universitat Autònoma de Barcelona. Departament de Química) ; Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Silicates are among the most abundant and important inorganic materials, not only in the Earth's crust, but also in the interstellar medium in the form of micro/nanoparticles or embedded in the matrices of comets, meteorites, and other asteroidal bodies. [...]
2018 - DOI (Digital Object Identifier)

10.3390/min8080353
Minerals, Vol. 8, Issue 8 (August 2018) , art. 353

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13 p, 1.6 MB

Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules : Insights from B3LYP-D2* Periodic Simulations / Matarín, Oriol (Universitat Autònoma de Barcelona. Departament de Química) ; Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
The adsorption of H2O, NH3 and HCOOH as polar molecules and C6H6 and CH4 as non-polar ones on a series of zig-zag (6,0) single-walled boron nitride nanotubes (BNNTs) both being defect-free (P_BNNT) and containing defects at the nanotube walls has been studied by means of B3LYP-D2* periodic calculations. [...]
2016 - DOI (Digital Object Identifier)

10.3390/cryst6050063
Crystals, Vol. 6 (May 2016) , p. 1-13

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17 p, 4.0 MB

Gas-Phase and Microsolvated Glycine Interacting with Boron Nitride Nanotubes : a B3LYP-D2* Periodic Study / Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ; Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química)
The adsorption of glycine (Gly) both in gas-phase conditions and in a microsolvated state on a series of zig-zag (n,0) single-walled boron nitride nanotubes (BNNTs, n = 4, 6, 9 and 15) has been studied by means of B3LYP-D2* periodic calculations. [...]
2014 - DOI (Digital Object Identifier)

10.3390/inorganics2020334
Inorganics, Vol. 2 (2014) , p. 334-350

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