86 citations · 426 across the 15 of their papers we have counts for
16 papers
Riemannian Geometry and Molecular Surfaces I: Spectrum of the Laplacian
Daniel J. Cole, Stuart J. Hall, Rachael Pirie
Ligand-based virtual screening aims to reduce the cost and duration of drug discovery campaigns. Shape similarity can be used to screen large databases, with the goal of predicting…
Micromirror total internal reflection microscopy for high-performance single particle tracking at interfaces
Xuanhui Meng, Adar Sonn-Segev, Anne Schumacher +6
Single particle tracking has found broad applications in the life and physical sciences, enabling the observation and characterisation of nano- and microscopic motion. Fluorescence…
ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory
Edward B. Linscott, Daniel J. Cole, Nicholas D. M. Hine +2
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT packa…
Super-exchange mechanism and quantum many body excitations in the archetypal hemocyanin/tyrosinase di-Cu oxo-bridge
Mohamed Ali al-Badri, Edward Linscott, Antoine Georges +2
We perform first-principles quantum mechanical studies of dioxygen ligand binding to the hemocyanin protein. Electronic correlation effects in the functional site of hemocyanin are…
The role of spin in the calculation of Hubbard and Hund's parameters from first principles
Edward B. Linscott, Daniel J. Cole, Michael C. Payne +1
The density functional theory (DFT)+ method is a pragmatic and effective approach for calculating the ground-state properties of strongly-correlated systems, and linear response…
Label-free single molecule imaging with numerical aperture-shaped interferometric scattering microscopy
Daniel Cole, Gavin Young, Alexander Weigel +1
Our ability to optically interrogate nanoscopic objects is controlled by the difference between their extinction cross sections and the diffraction limited area to which light can…