3 papers
cond-mat.mtrl-sci2022
Data-Driven Design of a New Organic Semiconductor via an Electronic Structure Chart
Daniel M. Packwood, Yu Kaneko, Daiji Ikeda +1
Data-driven methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For organic crystals, the need to predict solid-…
cond-mat.mtrl-sci2022
Magnetic on-surface assemblies predicted from a pious computational method
Daniel M. Packwood
Molecular self-assembly will not become a routine method for building nanomaterials unless our ability to predict the outcome of this process is dramatically improved. Even then, r…
cond-mat.mtrl-sci2016
Stochastic Boltzmann Equation for Magnetic Relaxation in High-Spin Molecules
Daniel M. Packwood, Helmut G. Katzgraber, Winfried Teizer
We introduce the stochastic Boltzmann equation (SBE) as an approach for exploring the spin dynamics of magnetic molecules coupled to a stochastic environment. The SBE is a time-evo…