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COMPUTATIONAL MATERIALS SCIENCE
Rivista
Codice:
E041118
ISSN:
0927-0256
Dati Generali
Dati Generali
Pubblicazioni (50)
Pulisci
Ordina Pubblicazioni:
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A numerical method for the efficient atomistic simulation of the plasma-etch of nano-patterned structures
Articolo
A quantum mechanical study of the structural and electronic properties of compound snmon clusters
Articolo
A tight binding study of defects in nanocrystalline SnO2
Articolo
AFLOW?: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians
Articolo
Accelerated Monte Carlo algorithms for defect diffusion and clustering
Articolo
Acetylene adsorption onto Si(100): a study of adsorption dynamics and of surface steps
Articolo
Advanced modeling of materials with PAOFLOW 2.0: New features and software design
Articolo
Ag chains deposited onto silicon steps studied by Tight-Binding
Articolo
An ab-initio study of the TIP adsorption mechanism on Si(100) surface
Articolo
Analysis of the role of the pH in the anchoring of alkylphosphonic acid on a TiO2 surface: A DFTB study
Articolo
Atomic scale computer aided design for novel semiconductor devices
Articolo
Atomistic simulations and the requirements of process simulator for novel semiconductor devices
Articolo
BELLO: A post-processing tool for the local-order analysis of disordered systems
Articolo
Boron segregation on a vicinal Si(100) surface
Articolo
Breathing bands due to molecular order in CH3NH3PbI3
Articolo
CO adsorption onto tin oxide clusters: DFT calculations
Articolo
Clustering of boron into a vicinal Si(100) surface: a quantum mechanical study at semiempirical level
Articolo
Computer simulations of domain growth in off-critical quenches of two-dimensional binary mixtures
Articolo
Cu-alkali ion exchange in glass: a model for the copper diffusion based on XAFS experiments
Articolo
Direct space approach in action: Challenging structure solution of microcrystalline materials using the EXPO software
Articolo
Dynamical behaviour of Si clusters studied in real time: Fragmentation and melting
Articolo
Effect of uniform stress on silicon implanted with helium, hydrogen and oxygen
Articolo
Effects of surface steps on oxygen migration and clustering on Si(100) surfaces studied by EHA
Articolo
Elastic constants and mechanical properties of PEDOT from first principles calculations
Articolo
Electronic properties of Mn compounds under strain
Articolo
Empirical-potential global minima and DFT local minima of trimetallic Ag
l
Au
m
Pt
n
(l + m + n = 13, 19, 33, 38) clusters
Articolo
Energetics and diffusivity of atomic boron in silicon by density-functional-based tight-binding simulations
Articolo
Evolution of nanometric structures under irradiation studied by a time-dependent Hartree-Fock method
Articolo
Fragmentation dynamics of Ne-3(+) clusters: A classical trajectory study
Articolo
Fragmentation of Sn clusters by a dynamical, semi-empirical Hartree-Fock method
Articolo
Growth of carbon clusters on the Ni(111) surface
Articolo
Half-metallic Mn-doped Si(x)Ge(1-x) alloys: a first principles study
Articolo
Ideal adhesive and shear strengths of solid interfaces: A high throughput ab initio approach
Articolo
Magneto-optical properties of iron thin films on paramagnetic substrates
Articolo
Microsolvation of Li+ in bosonic helium clusters. I. Many-body effects on the structures of the small aggregates
Articolo
NWChem for Materials Science
Articolo
Nonlinear subharmonic oscillation of orthotropic graphene-matrix composite
Articolo
On the neural network flow of spin configurations
Articolo
Pseudopotentials periodic table: From H to Pu
Articolo
Rotational profiles of molecular absorption bands in astrophysically relevant conditions: an ab initio approach
Articolo
Solution of the time-dependent, multi-particle Schrodinger equation using Monte Carlo and numerical integration
Articolo
Spin polarization and band alignments at NiMnSb/GaAs interface
Articolo
Systematic ab initio study of the electronic properties of different pure and mixed systems formed by Cu and Ag
Articolo
The electronic configuration and the conductance of silicon nanograins: An application of the scattering approach
Articolo
Thermal properties of clustered systems of mixed composition: the temperature response of Si-Al clusters studied quantum mechanically
Articolo
Three-dimensional Monte Carlo Simulations of electromigration in polycrystalline thin films
Articolo
Topographic and structural evolution of etched Si samples
Articolo
Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
Articolo
Vibrational and thermoelastic properties of bcc iron from selected EAM potentials
Articolo
aflow.org: A web ecosystem of databases, software and tools
Articolo
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