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  1. Outputs

COMPUTATIONAL MATERIALS SCIENCE

Journal
Identifier:
E041118
ISSN:
0927-0256
  • Overview

Overview

Outputs (50)

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