David Bowler

Publications

• Atomistic Computer Simulations ISBN: 978-3527410699
• Adsorption of phosphorus molecules evaporated from an InP solid source on the Si(100) surface
• Half-filled orbital and unconventional geometry of a common dopant in Si(001)
• Quantum engineering at the silicon surface using dangling bonds
• Scalable Patterning of One-Dimensional Dangling Bond Rows on Hydrogenated Si(001) DOI: 10.1021/nn4010236
• Δ Self-Consistent Field Method for Natural Anthocyanidin Dyes DOI: 10.1021/ct400356k
• Bi on the Si(001) surface DOI: 10.1103/PhysRevB.86.035328
• Coating TiO2 Anatase by Amorphous Al2O3: Effects on Dyes Anchoring Through Carboxyl Groups DOI: 10.1021/jp209862s
• O(N) methods in electronic structure calculations DOI: 10.1088/0034-4885/75/3/036503
• Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface DOI: 10.1021/jz201583n
• A density functional theory study of Mn nanowires on the Si(001) surface DOI: 10.1088/0953-8984/23/30/305003
• Effect of hydration of the TiO2 anatase (101) substrate on the atomic layer deposition of alumina films DOI: 10.1039/c0jm04095a
• Electronic structure of Si(110)-(16 x 2) studied by scanning tunneling spectroscopy and density functional theory DOI: 10.1103/PhysRevB.84.115317
• Endotaxial Si nanolines in Si(001):H DOI: 10.1103/PhysRevB.84.035328
• H atom adsorption and diffusion on Si(110)-(1x1) and (2x1) surfaces DOI: 10.1039/c1cp20108e
• Linear Scaling Constrained Density Functional Theory in CONQUEST DOI: 10.1021/ct100601n
• Model system for controlling strain in silicon at the atomic scale DOI: 10.1103/PhysRevB.84.041306
• Non-adiabatic simulations of current-related structural transformations in metallic nanodevices DOI: 10.1088/0953-8984/23/34/345301
• Van der Waals density functionals applied to solids DOI: 10.1103/PhysRevB.83.195131
• A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes ISSN: 0953-8984
• Ab initio study of subsurface diffusion of Cu on the H-passivated Si(001) surface (vol 80, 155426, pg 2009) DOI: 10.1103/PhysRevB.81.129902
• Adsorption of Catechol on TiO2 Rutile (100): A Density Functional Theory Investigation DOI: 10.1021/jp911214w
• Adsorption of Thiophene-Conjugated Sensitizers on TiO2 Anatase (101) DOI: 10.1021/jp104142p
• Atomic-scale nanowires on Si(001): Cu on Bi DOI: 10.1103/PhysRevB.82.041414
• Calculations for millions of atoms with density functional theory: linear scaling shows its potential ISSN: 0953-8984
• Chemical accuracy for the van der Waals density functional ISSN: 0953-8984
• Erratum: Ab initio study of subsurface diffusion of Cu on the H-passivated Si(001) surface (Physical Review B (2009) 80 (155426) DOI: 10.1103/PhysRevB.81.129902
• Introductory remarks Michael Gillan DOI: 10.1088/0953-8984/22/7/070301
• One-dimensional Si-in-Si(001) template for single-atom wire growth ISSN: 0003-6951
• Si atom adsorption and diffusion on Si(110)-(1 times 1) and (2 times 1) DOI: 10.1103/PhysRevB.81.165320
• Spatially local parallel tempering for thermal-equilibrium sampling ISSN: 0021-9606
• Step structure of Si(110)-(16x2) and adsorption of H2O DOI: 10.1103/PhysRevB.82.125421
• The interaction of Cu with Bi nanolines on H-passivated Si(001): an ab initio analysis ISSN: 0953-8984
• Ab initio study of subsurface diffusion of Cu on the H-passivated Si(001) surface DOI: 10.1103/PhysRevB.80.155426
• Density functional theory study of the iron-based porphyrin haem(b) on the Si(111):H surface DOI: 10.1103/PhysRevB.79.245404
• Large-scale DFT Calculations with the CONQUEST Code ISBN: 0094-243X
• Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals DOI: 10.1021/ct8005425
• The origin of inter-dimer-row correlated adsorption for NH3 on Si(001) ISSN: 0039-6028
• Accuracy of order-N density-functional theory calculations on DNA systems using CONQUEST DOI: 10.1088/0953-8984/20/29/294201
• Atomic structure of misfit dislocations at InAs/GaAs(110) DOI: 10.1088/0953-8984/20/23/235227
• Automatic data distribution and load balancing with space-filling curves: implementation in CONQUEST DOI: 10.1088/0953-8984/20/27/275223
• Co-adsorption patterns of NH3 on Si(001): Comment on "The ordering of the adsorbed NH3 molecules across the Si dimer rows on the Si(001) surface" ISSN: 0039-6028
• Correlated electron-ion dynamics in metallic systems ISSN: 0927-0256
• Introductory remarks: Linear scaling methods - Preface ISSN: 0953-8984
• Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST DOI: 10.1088/0953-8984/20/29/294206
• Structure and electrical properties of atomic-scale in-bi nanowire arrays
• The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001) from Linear-Scaling DFT Calculations ISSN: 0031-9015
• Density functional calculations of Ge(105): Local basis sets and O(N) methods DOI: 10.1103/PhysRevB.76.115327
• Dynamical simulation of inelastic quantum transport DOI: 10.1088/0953-8984/19/19/196201
• Molecular interactions and decomposition pathways of NH3 on Si(001) DOI: 10.1103/PhysRevB.75.155310
• Order-N first-principles calculations with the CONQUEST code DOI: 10.1016/j.cpc.2007.02.075
• 1D semiconducting atomic chain of In and Bi on Si(001) DOI: 10.1088/0953-8984/18/19/L03
• Comment on 'Bi nanolines on Si(001): registry with substrate' DOI: 10.1088/0957-4484/17/6/N01
• Electronic state of interstitial Cu in bulk Si: Density functional calculations DOI: 10.1103/PhysRevB.73.165207
• Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach? DOI: 10.1063/1.2202329
• Recent progress with large-scale ab initio calculations: the CONQUEST code DOI: 10.1002/pssb.200541386
• Self-assembled nanowires on semiconductor surfaces DOI: 10.1007/s10853-006-0246-x
• The transfer of energy between electrons and ions in solids DOI: 10.1088/0034-4885/69/4/R05
• Adsorption of pentacene on a silicon surface DOI: 10.1016/j.susc.2004.11.043
• Correlated electron-ion dynamics with open boundaries: formalism DOI: 10.1088/0953-8984/17/25/024
• Correlated electron-ion dynamics: the excitation of atomic motion by energetic electrons DOI: 10.1088/0953-8984/17/30/006
• Encapsulation of atomic-scale Bi wires in epitaxial silicon without loss of structure DOI: 10.1103/PhysRevB.72.121407
• Group V dimers on Si(001): Can they act as Lewis bases? DOI: 10.1016/j.susc.2005.08.017
• Identification of intermediate linear structure formed during Bi/Si(001) surface anneal DOI: 10.1016/j.susc.2005.09.012
• NH3 on Si(001): Self-organized patterns of adsorbates investigated by a combination of scanning tunneling microscopy experiments and density functional theory calculations DOI: 10.1103/PhysRevB.72.113304
• Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals DOI: 10.1063/1.1787832
• Atomic-scale nanowires: physical and electronic structure DOI: PII S0953-8984(04)52597-3
• Beyond Ehrenfest: correlated non-adiabatic molecular dynamics DOI: 10.1088/0953-8984/16/46/012
• Open-boundary Ehrenfest molecular dynamics: towards a model of current induced heating in nanowires DOI: PII S0953-8984(04)75074-2
• Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics DOI: PII S0953-8984(04)77109-X
• Short range and long range strain fields of Bi nanoline DOI: 10.1179/026708304225019768
• A spin-polarised first principles study of short dangling bond wires on Si(001)
• Formation of clean dimers during gas-source growth of Si(001)
• Interaction between electronic structure and strain in Bi nanolines on Si(001)
• Soliton effects in dangling-bond wires on Si(001)
• Tight binding studies of strained Ge/Si(001) growth
• A first principles study of sub-monolayer Ge on Si(001)
• A simple, effective tight-binding parametrization for Si-Ge interactions on Si(001)
• An embedding scheme based on quantum linear-scaling methods
• Bi nanoline passivity to attack by radical hydrogen or oxygen
• Diffusion of a polaron in dangling bond wires on Si(001)
• Recent progress in linear scaling ab initio electronic structure techniques
• Stress relief as the driving force for self-assembled Bi nanolines
• Structure of Bi nanolines: using tight binding to search parameter space
• Parallel sparse matrix multiplication for linear scaling electronic structure calculations
• Small polaron formation in dangling-bond wires on the Si(001) surface
• An efficient and robust technique for achieving self consistency in electronic structure calculations
• An experimental-theoretical study of the behaviour of hydrogen on the Si(001) surface
• Practical methods for ab initio calculations on thousands of atoms
• Recent progress in first principles O(N) methods
• Structure of atomically perfect lines of bismuth in the Si(001) surface
• Tight binding molecular dynamics studies of the viscosity of liquid selenium
• Atomically perfect bismuth lines on Si(001)
• Bismuth-induced structures on Si(001) surfaces
• Density matrices in O(N) electronic structure calculations: theory and applications
• Titanium disilicide nanostructures: two phases and their surfaces
• Bias-dependent STM investigations of trimethylgallium adsorption on Si(001) at elevated temperatures
• Comparison of linear scaling tight binding methods
• Diffusion of paired hydrogen on Si(001)
• Hydrogen diffusion on Si(001) studied with the local density approximation and tight binding
• In situ observation of gas-source molecular beam epitaxy of silicon and germanium on Si(001)
• Length-scale ill conditioning in linear-scaling DFT
• Nucleation on antiphase boundaries on Si(001)
• Rotation of a silicon dimer over the trench between dimer rows on the Si(001) surface
• Step structures and kinking on Si(001)
• A comparison of linear scaling tight-binding methods
• A proposed structure of the nucleus for gas-source epitaxial growth of silicon
• Ab initio modeling of a diffusion mode for a Si ad-dimer on the Si(001) surface
• Bond order potentials and other efficient tight binding methods
• Gas-source growth of group IV semiconductors: I. Si(001) nucleation mechanisms
• Gas-source growth of group IV semiconductors: II. Growth regimes and the effect of hydrogen
• Gas-source growth of group IV semiconductors: III. Nucleation and growth of Ge/Si(001)
• Tight-binding modelling of materials
• An ab initio study of SiH2 fragments on the Si(001) surface
• Hydrogen diffusion on Si(001)
• IDENTIFICATION OF THE SI(001) MISSING DIMER DEFECT STRUCTURE BY LOW-BIAS VOLTAGE STM AND LDA MODELING