394 citations · 1.3k across the 18 of their papers we have counts for
6 papers · 1 filter
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…