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List of works by David R. Bowler

A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.

scientific article published on 3 February 2010

A density functional theory study of Mn nanowires on the Si(001) surface

scientific article published on 28 June 2011

Alane adsorption and dissociation on the Si(0 0 1) surface

scientific article published on 07 July 2017

Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals

scientific article published in October 2004

Atomic layer doping of Mn magnetic impurities from surface chains at a Ge/Si hetero-interface

scientific article published on 6 December 2017

Atomic structure of misfit dislocations at InAs/GaAs(110)

scientific article published on 09 May 2008

Automatic data distribution and load balancing with space-filling curves: implementation in CONQUEST.

scientific article

Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs

scientific article published on 26 June 2020

Calculations for millions of atoms with density functional theory: linear scaling shows its potential ⬇️

scientific article published on 03 February 2010

Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.

scientific article published on 20 July 2017

Chemical accuracy for the van der Waals density functional

scientific article published on 10 December 2009

Comment on 'Bi nanolines on Si(001): registry with substrate'

scientific article published on 03 March 2006

Communication: Generalized canonical purification for density matrix minimization. ⬇️

scientific article

Correlated electron-ion dynamics with open boundaries: formalism

scientific article published on 10 June 2005

DFT study of undoped and As-doped Si nanowires approaching the bulk limit

scientific article published on 04 October 2019

DSSC anchoring groups: a surface dependent decision

scientific article published on 24 April 2014

Dopant activation mechanism of Bi wire-δ-doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theory

scientific article published on 20 February 2017

Doping Nature of Native Defects in1T−TiSe2 ⬇️

scientific article published in Physical Review Letters

Effects of the Hubbard U on density functional-based predictions of BiFeO3 properties.

scientific article

Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST

scientific article published on 01 November 2014

Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport

scientific article published on 11 February 2019

H atom adsorption and diffusion on Si(110)-(1×1) and (2×1) surfaces

scientific article published on 10 May 2011

High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene-metal interfaces

scientific article published on 23 November 2018

Hydrogen adsorption and diffusion around Si(0 0 1)/Si(1 1 0) corners in nanostructures

scientific article

Importance of bulk states for the electronic structure of semiconductor surfaces: implications for finite slabs ⬇️

scientific article published on 09 February 2017

Investigating individual arsenic dopant atoms in silicon using low-temperature scanning tunnelling microscopy

scientific article published in January 2014

Large scale and linear scaling DFT with the CONQUEST code

scientific article published on 01 April 2020

Large-Scale DFT Methods for Calculations of Materials with Complex Structures

scientific article published in 2022

Linear Scaling Constrained Density Functional Theory in CONQUEST

scientific article published on 07 March 2011

Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation ⬇️

scientific article published on 01 September 2015

Molecular conduction: do time-dependent simulations tell you more than the Landauer approach?

scientific article published on 01 June 2006

Non-adiabatic simulations of current-related structural transformations in metallic nanodevices ⬇️

scientific article published on August 31, 2011

Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals

scientific article published on 01 June 2009

Notes on density matrix perturbation theory

scientific article published on 01 October 2020

Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

scientific article published on 01 December 2015

Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface.

scientific article published on 30 January 2012

Raoult's law revisited: accurately predicting equilibrium relative humidity points for humidity control experiments

scientific article published on 29 March 2017

Reaction paths of alane dissociation on the Si(001) surface

scientific article

Scalable patterning of one-dimensional dangling bond rows on hydrogenated Si(001).

scientific article

Spatially local parallel tempering for thermal-equilibrium sampling

scientific article published in March 2010

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms

scientific article published on 21 November 2014

Structural properties of Silicon-Germanium and Germanium-Silicon Core-Shell Nanowires

scientific article published on 04 October 2018

The interaction of Cu with Bi nanolines on H-passivated Si(001): an ab initio analysis

scientific article published on 02 August 2010

\mathcal{O}(N) methods in electronic structure calculations ⬇️

scientific article published on February 15, 2012

Δ Self-Consistent Field Method for Natural Anthocyanidin Dyes.

scientific article published on 27 June 2013

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