The SIESTA method forab initioorder-Nmaterials simulation
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Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculationsEnergy Gaps in Graphene NanoribbonsPhonon transmission through defects in carbon nanotubes from first principlesManipulating Si(100) at 5 K using qPlus frequency modulated atomic force microscopy: Role of defects and dynamics in the mechanical switching of atomsPrecise Orientation of a Single C 60 Molecule on the Tip of a Scanning Probe MicroscopeCoordination of peroxide to the CuM center of peptidylglycine α-hydroxylating monooxygenase (PHM): structural and computational studyTransformation of spin information into large electrical signals using carbon nanotubesMagnetic properties of all-carbon graphene-fullerene nanobudsTheoretical investigation of methane adsorption onto boron nitride and carbon nanotubesHydration strongly affects the molecular and electronic structure of membrane phospholipidsPicosecond amorphization of SiO2 stishovite under tension.The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures.GaN Haeckelite Single-Layered Nanostructures: Monolayer and Nanotubes.An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm.Strain-induced metal-semiconductor transition observed in atomic carbon chains.Diameter-dependent wetting of tungsten disulfide nanotubes.Nearly perfect spin filter, spin valve and negative differential resistance effects in a Fe4-based single-molecule junction.Stability of Ar(H2)2 to 358 GPa.Single-Molecule Conductance Studies of Organometallic Complexes Bearing 3-Thienyl Contacting GroupsQuantum interference and heteroaromaticity of para- and meta-linked bridged biphenyl units in single molecular conductance measurementsPerfect Spin Filter in a Tailored Zigzag Graphene Nanoribbon.CoPc adsorption on Cu(111): Origin of the C4 to C2 symmetry reduction.Stable anchoring chemistry for room temperature charge transport through graphite-molecule contacts.Strain-induced phase transition and electron spin-polarization in graphene spirals.Bulk vs. Surface Structure of 3d Metal Impurities in Topological Insulator Bi2Te3.Unconventional molecule-resolved current rectification in diamondoid-fullerene hybridsLong-range electron tunnelling in oligo-porphyrin molecular wires.Nanowelding of carbon nanotube-metal contacts: an effective way to control the Schottky barrier and performance of carbon nanotube based field effect transistors.Evidence of diamond nanowires formed inside carbon nanotubes from diamantane dicarboxylic acid.Identifying tips for intramolecular NC-AFM imaging via in situ fingerprinting.An isoreticular family of microporous metal-organic frameworks based on zinc and 2-substituted imidazolate-4-amide-5-imidate: syntheses, structures and properties.Atomically precise interfaces from non-stoichiometric deposition.Enhanced superconductivity in atomically thin TaS2.Spin transport properties of n-polyacene molecules (n = 1-15) connected to Ni surface electrodes: theoretical analysis.Raman evidence for pressure-induced formation of diamondene.A detailed experimental and theoretical study into the properties of C60 dumbbell junctions.Dense nitrogen-rich energetic materials: a study of 5,5'-bis(1H-tetrazolyl)amine [corrected].Electrostatic complementarity in an aldose reductase complex from ultra-high-resolution crystallography and first-principles calculationsConfiguration- and conformation-dependent electronic-structure variations in 1,4-disubstituted cyclohexanes enabled by a carbon-to-silicon exchange.Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
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P2860
The SIESTA method forab initioorder-Nmaterials simulation
description
im März 2002 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 2002
@uk
name
The SIESTA method forab initioorder-Nmaterials simulation
@en
The SIESTA method forab initioorder-Nmaterials simulation
@nl
type
label
The SIESTA method forab initioorder-Nmaterials simulation
@en
The SIESTA method forab initioorder-Nmaterials simulation
@nl
prefLabel
The SIESTA method forab initioorder-Nmaterials simulation
@en
The SIESTA method forab initioorder-Nmaterials simulation
@nl
P2093
P50
P356
P1476
The SIESTA method forab initioorder-Nmaterials simulation
@en
P2093
Alberto García
Daniel Sánchez-Portal
José M Soler
P304
P356
10.1088/0953-8984/14/11/302
P577
2002-03-08T00:00:00Z
P818
cond-mat/0104182
cond-mat/0111138