116 citations · 219 across the 5 of their papers we have counts for
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Substrate-Controlled Magnetism: Fe nanowires on vicinal Cu surfaces
Daniel Hashemi, Michael Waters, Valeriy S. Stepanyuk +2
Here we present a novel approach to control magnetic interactions in atomic-scale nanowires. Our ab initio calculations demonstrate the possibility to tune magnetic properties of F…
Design principles for the energy level tuning in donor/acceptor conjugated polymers
Daniel Hashemi, Xiao Ma, Jinsang Kim +1
To identify reliable molecular design principles for energy level tuning in donor/acceptor conjugated polymers (CPs), we studied the governing factors by means of ab initio calcula…
Semiclassical Model for Calculating Exciton and Polaron Pair Energetics at Interfaces
Michael J. Waters, Daniel Hashemi, John Kieffer
Exciton and polaron pair dissociation is a key functional aspect of photovoltaic devices. To improve upon the current state of interfacial transport models, we augment the existing…
Predictive Simulations for Tuning Electronic and Optical Properties of SubPc Derivatives
Michael J. Waters, Daniel Hashemi, Guangsha Shi +2
Boron subphthalocyanine chloride is an electron donor material used in small molecule organic photovoltaics with an unusually large molecular dipole moment. Using first-principles…
Transformation Pathways of Silica under High Pressure
Liping Huang, Murat Durandurdu, John Kieffer
Concurrent molecular dynamics simulations and ab initio calculations show that densification of silica under pressure follows a ubiquitous two-stage mechanism. First, anions form a…