about
Symmetry-, time-, and temperature-dependent strength of carbon nanotubes.Gaussian polarizable-ion tight binding.Machine-learned approximations to Density Functional Theory Hamiltonians.Unfolding the fullerene: nanotubes, graphene and poly-elemental varieties by simulations.Characterizing the nature of virtual amorphous silicon.Effect of disorder on transport properties in a tight-binding model for lead halide perovskites.Insights from QM/MM Modeling the 3D Structure of the 2009 H1N1 Influenza A Virus Neuraminidase and Its Binding Interactions with Antiviral Drugs.Dirac cones in two-dimensional systems: from hexagonal to square lattices.Stability of polycrystalline and wurtzite Si nanowires via symmetry-adapted tight-binding objective molecular dynamics.Efficient local-orbitals based method for ultrafast dynamics.A chain-of-states acceleration method for the efficient location of minimum energy paths.Vibrational optical activity of chiral carbon nanoclusters treated by a generalized π-electron method.Density functional tight binding.Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment.Cluster algorithm to perform parallel Monte Carlo simulation of atomistic systems.Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals.Phase diagram of silicon from atomistic simulations.Electronic and optical properties of nanostructured MoS2 materials: influence of reduced spatial dimensions and edge effects.Spin-orbit-free topological insulators without time-reversal symmetry.Development of an improved Stillinger-Weber potential for tetrahedral carbon usingab initio(Hartree-Fock and MP2) methodsAn environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validationMany-body tight-binding model for aluminum nanoparticlesThe structures and properties of Si/SiO2 core/shell quantum dots studied by density-functional tight-binding calculationsNanoindentation of silicon surfaces: Molecular-dynamics simulations of atomic force microscopyDYNAMICAL SIMULATIONS OF CARBON NANOTUBE BENDINGNext generation interatomic potentials for condensed systemsThermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics
P2860
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P2860
description
1997 nî lūn-bûn
@nan
1997 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
1997 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
1997年の論文
@ja
1997年論文
@yue
1997年論文
@zh-hant
1997年論文
@zh-hk
1997年論文
@zh-mo
1997年論文
@zh-tw
1997年论文
@wuu
name
Tight-binding modelling of materials
@ast
Tight-binding modelling of materials
@en
type
label
Tight-binding modelling of materials
@ast
Tight-binding modelling of materials
@en
prefLabel
Tight-binding modelling of materials
@ast
Tight-binding modelling of materials
@en
P2093
P356
P1476
Tight-binding modelling of materials
@en
P2093
C M Goringe
D R Bowler
E Hernández
P304
P356
10.1088/0034-4885/60/12/001
P407
P577
1997-12-01T00:00:00Z