Alexandr Fonari

TL;DR: The NWChem computational chemistry suite is reviewed, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

TL;DR: The NWChem computational chemistry suite as discussed by the authors provides tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties by using first-principledriven methodologies to model complex chemical and materials processes.

TL;DR: The synthesis and characterization of "bistetracene", an unconventional, linearly extended conjugated core with eight fused rings, provides valuable insight into the design of unconventional semiconductor compounds based on higher PAHs for use in high-performance devices.

TL;DR: A new series of unsymmetrical diphenylaminofluorene-based chromophores with various strong π-electron acceptors were synthesized and fully characterized to investigate effects such as molecular symmetry and strength of electron-donating and-withdrawing termini have on optical nonlinearity.

TL;DR: In this paper, the electronic structures of a series of donor-acceptor mixed-stack crystals have been investigated by means of density functional theory calculations, and the results highlight that a number of these crystals under consideration are characterized by wide valence and conduction bands, and as a result very low hole and electron effective masses.