about
Automatic data distribution and load balancing with space-filling curves: implementation in CONQUEST.Scalable patterning of one-dimensional dangling bond rows on hydrogenated Si(001).Raoult's law revisited: accurately predicting equilibrium relative humidity points for humidity control experiments.Δ Self-Consistent Field Method for Natural Anthocyanidin Dyes.Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface.Hydrogen adsorption and diffusion around Si(0 0 1)/Si(1 1 0) corners in nanostructures.Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.Reaction paths of alane dissociation on the Si(001) surface.Investigating individual arsenic dopant atoms in silicon using low-temperature scanning tunnelling microscopy.Atomic layer doping of Mn magnetic impurities from surface chains at a Ge/Si hetero-interface.O(N) methods in electronic structure calculations.A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.Spatially local parallel tempering for thermal-equilibrium sampling.DSSC anchoring groups: a surface dependent decision.Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals.Effects of the Hubbard U on density functional-based predictions of BiFeO3 properties.Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms.Communication: Generalized canonical purification for density matrix minimization.Structural properties of Silicon-Germanium and Germanium-Silicon Core-Shell NanowiresDoping Nature of Native Defects in1T−TiSe2Chemical accuracy for the van der Waals density functionalCalculations for millions of atoms with density functional theory: linear scaling shows its potentialThe interaction of Cu with Bi nanolines on H-passivated Si(001): an ab initio analysisMolecular conduction: do time-dependent simulations tell you more than the Landauer approach?H atom adsorption and diffusion on Si(110)-(1×1) and (2×1) surfacesCorrelated electron-ion dynamics with open boundaries: formalismAtomic structure of misfit dislocations at InAs/GaAs(110)A density functional theory study of Mn nanowires on the Si(001) surfaceNon-adiabatic simulations of current-related structural transformations in metallic nanodevicesLinear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncationComment on 'Bi nanolines on Si(001): registry with substrate'Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUESTLinear Scaling Constrained Density Functional Theory in CONQUESTNon-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA FunctionalsOptimized multi-site local orbitals in the large-scale DFT program CONQUESTAlane adsorption and dissociation on the Si(0 0 1) surfaceImportance of bulk states for the electronic structure of semiconductor surfaces: implications for finite slabsDopant activation mechanism of Bi wire-δ-doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theoryDFT study of undoped and As-doped Si nanowires approaching the bulk limitGate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport
P50
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P50
description
hulumtues
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researcher
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հետազոտող
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name
David R. Bowler
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David R. Bowler
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David R. Bowler
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David R. Bowler
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David R. Bowler
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type
label
David R. Bowler
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David R. Bowler
@en
David R. Bowler
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David R. Bowler
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David R. Bowler
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prefLabel
David R. Bowler
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David R. Bowler
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David R. Bowler
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David R. Bowler
@nl
David R. Bowler
@sl
P108
P1053
C-1515-2008
P106
P1153
7006156424
P21
P31
P3829
P496
0000-0001-7853-1520