114 citations · 214 across the 7 of their papers we have counts for
7 papers
First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors
Johann Ostmeyer, Tahereh Nematiaram, Alessandro Troisi +1
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Car…
Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion
James C. Blakesley, Ruy S. Bonilla, Marina Freitag +83
Photovoltaics (PVs) are a critical technology for curbing growing levels of anthropogenic greenhouse gas emissions, and meeting increases in future demand for low-carbon electricit…
Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations
Joshua D. Elliott, Mara Chiricotto, Alessandro Troisi +1
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we p…
A QM/MD coupling method to model the ion-induced polarization of graphene
Joshua D Elliott, Alessandro Troisi, Paola Carbone
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The…
Structure-Dynamics Relation in Physically-Plausible Multi-Chromophore Systems
George C. Knee, Patrick Rowe, Luke D. Smith +2
We study a large number of physically-plausible arrangements of chromophores, generated via a computational method involving stochastic real-space transformations of a naturally oc…
Molecular Transport Junctions: Propensity Rules for Inelastic Electron Tunneling Spectra
Alessandro Troisi, Mark A. Ratner
We develop a series of propensity rules for interpreting Inelastic Electron Tunneling (IET) spectra of single-molecule transport junctions. IETS has no selection rules, such as tho…