394 citations · 1.3k across the 18 of their papers we have counts for
18 papers
Reliable density functional and G_0 W_0 approaches to the calculation of bandgaps in 2D materials
Musen Li, Michael J. Ford, Rika Kobayashi +2
Optimizing density-functional theory (DFT) and G0W0 calculations present coupled problems as orbitals from DFT are needed as G0W0 starting points. Applied to 341 two-dimensional (2…
Identification of the Chromophores in Prussian blue
Li Musen, Robin Purchase, Parvin Safari +6
Prussian blue was the world's first synthetic dye. Its structural, optical and magnetic properties have led to many applications in technology and medicine, and provide paradigms f…
Simulating optical linear absorption for mesoscale molecular aggregates: an adaptive hierarchy of pure states approach
Tarun Gera, Lipeng Chen, Alex Eisfeld +3
In this paper, we present a new method for calculating linear absorption spectra for large molecular aggregates, called dyadic adaptive HOPS (DadHOPS). This method combines the ada…
Accurate prediction of the properties of materials using the CAM-B3LYP Density Functional
Musen Li, Jeffrey R. Reimers, Michael J. Ford +2
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar…
Photoluminescence and photochemistry of the defect in hexagonal boron nitride
Jeffrey R. Reimers, Jun Shen, Mehran Kianinia +4
Extensive photochemical and spectroscopic properties of the defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with rec…
Possible nanophotonics applications of the defect in hexagonal boron nitride
A. Sajid, Jeffrey R. Reimers, Rika Kobayashi +1
The defect in hexagonal boron nitride (h-BN), comprising a nitrogen vacancy adjacent to a nitrogen-for-boron substitution, is modelled in regard to its possible usefulnes…
Convergence of defect energetics calculations
Jeffrey R. Reimers, A. Sajid, Rika Kobayashi +1
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. T…
Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
Musen Li, Rika Kobayashi, Roger D. Amos +2
Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states invo…
Identifying Carbon as the Source of Visible Single Photon Emission from Hexagonal Boron Nitride
Noah Mendelson, Dipankar Chugh, Jeffrey R. Reimers +14
Single photon emitters (SPEs) in hexagonal boron nitride (hBN) have garnered significant attention over the last few years due to their superior optical properties. However, despit…
Identification of defects responsible for optically detected magnetic resonance in hexagonal boron nitride
A Sajid, Kristian S Thygesen, Jeffrey R Reimers +1
Crystal defects in the two-dimensional insulator hexagonal boron nitride (hBN) can host localised electronic states that are candidates for applications in quantum technology, yet…
Single photon emitters in hexagonal boron nitride: A review of progress
A. Sajid, Michael J. Ford, Jeffrey R. Reimers
This report summarizes progress made in understanding properties such as zero-phonon-line energies, emission and absorption polarizations, electron-phonon couplings, strain tuning…
Faraday-cage screening reveals intrinsic aspects of the van der Waals attraction
Musen Li, Jeffrey R. Reimers, John F. Dobson +1
General properties of the recently observed screening of the van der Waals (vdW) attraction between a silica substrate and silica tip by insertion of graphene are predicted using b…
Van der Waals forces control ferroelectric-antiferroelectric ordering in ABP2X6 laminar materials
Jeffrey R. Reimers, Sherif Abdulkader Tawfik, Michael J. Ford
We show how van der Waals (vdW) forces outcompete covalent and ionic forces to control ferroelectric ordering in CuInP2S6 nanoflakes as well as in CuInP2S6 and CuBiP2Se6 crystals.…
van der Waals forces control the internal chemical structure of monolayers within ABP2X6 lamellar materials
Sherif Abdulkader Tawfik, Jeffrey R. Reimers, Catherine Stampfl +1
Following the recent demonstration that van der Waals forces control the ferroelectric ordering of layers within nanoflakes and bulk samples of CuBiP2Se6 and CuInP2S6, it is demons…
Energy flow in the Photosystem I supercomplex: comparison of approximative theories with DM-HEOM
Tobias Kramer, Matthias Noack, Jeffrey R Reimers +3
We analyze the exciton dynamics in PhotosystemI from Thermosynechococcus elongatus using the distributed memory implementation of the hierarchical equation of motion (DM-HEOM) for…
Understanding and calibrating Density-Functional-Theory calculations describing the energy and spectroscopy of defect sites in hexagonal boron nitride
Jeffrey R. Reimers, Ali Sajid, Rika Kobayashi +1
Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and com…
Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation
A. Sajid, Jeffrey R. Reimers, Michael J. Ford
Key properties of nine possible defect sites in hexagonal boron nitride (h-BN) are predicted using density-functional theory and are corrected by applying results from high-level a…
Quantum entanglement between electronic and vibrational degrees of freedom in molecules
Laura K. McKemmish, Ross H. McKenzie, Noel S. Hush +1
We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with a tendency towards double welled potentials using model coupled harmonic…