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Found 16 results
Filtri: Parola Chiave is Density functional theory [Clear All Filters]
Confinement of Semiconductor ZnO Nanoparticles in Block Copolymer Nanostructure,
, Journal of Physical Chemistry C, Volume 121, Number 30, p.16617-16628, (2017)
Pyriculins A and B, two monosubstituted hex-4-ene-2,3-diols and other phytotoxic metabolites produced by Pyricularia grisea isolated from buffelgrass (Cenchrus ciliaris),
, Chirality, Volume 29, Number 11, p.726-736, (2017)
Relaxation dynamics in pyrrolidinium based ionic liquids: The role of the anion conformers,
, Journal of Molecular Liquids, Volume 243, p.9-13, (2017)
Effects of the substrate on graphone magnetism: A density functional theory study,
, Physica E: Low-Dimensional Systems and Nanostructures, Volume 78, p.65-72, (2016)
The infrared spectrum of bis(fluorosulfonyl)imide revisited: Attractive performances of the PBE0/6-31G∗∗ model,
, Vibrational Spectroscopy, Volume 82, p.16-21, (2016)
Adsorption of Modified Arg, Lys, Asp, and Gln to Dry and Hydrated ZnO Surface: A Density Functional Theory Study,
, Journal of Physical Chemistry B, Volume 119, Number 35, p.11791-11797, (2015)
Lithium Alanates as Negative Electrodes in Lithium-Ion Batteries,
, ChemElectroChem, Volume 2, Number 6, p.877-886, (2015)
Origin of the Voltage Hysteresis of MgH2 Electrodes in Lithium Batteries,
, Journal of Physical Chemistry C, Volume 119, Number 30, p.17044-17052, (2015)
Reactivity of Sodium Alanates in Lithium Batteries,
, Journal of Physical Chemistry C, Volume 119, Number 52, p.28766-28775, (2015)
Multi adducts of diphenylmethanofullerenes as electron acceptors for polymer solar cells: A quantum chemical study,
, Journal of Nanoscience and Nanotechnology, Volume 13, Number 7, p.5221-5226, (2013)
Bisadducts of C70 as electron acceptors for bulk heterojunction solar cells: A theoretical study,
, Fullerenes Nanotubes and Carbon Nanostructures, Volume 19, Number 5, p.410-420, (2011)
First-principles investigation of the interaction of gold and palladium with armchair carbon nanotube,
, Molecular Simulation, Volume 36, Number 10, p.729-735, (2010)
Higher fullerenes as electron acceptors for polymer solar cells: A quantum chemical study,
, Solar Energy Materials and Solar Cells, Volume 93, Number 10, p.1827-1832, (2009)
Metallographic and numerical characterization of MgH2-Mg system,
, Materials Research Society Symposium Proceedings, Volume 1127, Boston, MA, p.38-43, (2008)
Tuning the LUMO level of the acceptor to increase the open-circuit voltage of polymer-fullerene solar cells: A quantum chemical study,
, Solar Energy Materials and Solar Cells, Volume 92, Number 10, p.1192-1198, (2008)
Experimental and theoretical characterization of the 3d-dopants bias on the H desorption of Mg hydrides,
, Materials Science Forum, Volume 555, Herceg Novi, p.349-354, (2007)