We present our recent work on the computational investigations on the charge carrier transport and the excited state decay processes for organic energy materials. We developed a time-dependent vibration correlation function formalism for evaluating the molecular excited state non-radiative decay rate combining non-adiabatic coupling and spin-orbit coupling, to make quantitative prediction for light-emitting quantum efficiency. We proposed a nuclear tunneling enabled hopping model to describe the charge transport in organic semiconductors. An efficient time-dependent DMRG approach is proposed to calculate the optical spectra and carrier dynamics for molecular aggregates.
Feng Xiong and his group developed an “artificial synapse” that does not process information like a digital computer but rather mimics the analog way the human brain completes tasks.
For applications in neuromorphic computing, Xiong and his team focuses on the design of computational hardware inspired by the human brain and built graphene-based artificial synapses in a two-dimensional honeycomb configuration of carbon atoms. Graphene’s conductive properties allowed the researchers to finely tune its electrical conductance, which is the strength of the synaptic connection or the synaptic weight.
Their work was published in the recent issue of the journal Advanced Materials. Other co-authors include Mohammad Sharbati (first author), Yanhao Du, Jorge Torres, Nolan Ardolino, and Minhee Yun.
Giannis Mpourmpakis named as one of 25 researchers around the world as Emerging Investigators in a special issue of the American Chemical Society (ACS) Journal of Chemical & Engineering Data.
Mpourmpakis leads the Computer-Aided Nano and Energy Lab (CANELA) where his group researches the physicochemical properties of nanomaterials with potential applications in diverse nanotechnological areas ranging from energy generation and storage to materials design and catalysis.
Mpourmpakis contributed his paper “Understanding the Gas Phase Chemistry of Alkanes with First-Principles Calculations” to the ACS special issue.
The Defense Advanced Research Projects Agency (DARPA) Defense Sciences Office (DSO) is issuing a Disruption Opportunity (DO) Special Notice (SN) inviting submissions of innovative basic research concepts exploring radically new architectures and approaches in Artificial Intelligence (AI) that incorporate prior knowledge, such as known physical laws, to augment sparse data and to ensure robust operation.
The Defense Advanced Research Projects Agency (DARPA) Defense Sciences Office (DSO) is seeking information on new capabilities that could be enabled by current and next generation quantum computers for understanding complex physical systems, improving artificial intelligence (AI) and machine learning (ML), and enhancing distributed sensing.
The Vannevar Bush Faculty Fellowship (VBFF) program is sponsored by the Basic Research Office, Office of the Under Secretary of Defense for Research and Engineering (USD (R&E)). VBFF supports innovative basic research within academia, as well as opportunities intended to develop the next generation of scientists and engineers for the defense workforce.
Noa Marom has been selected as the leader of a data science project that's part of the Argonne Leadership Computing Facility’s (ALCF) Aurora Early Science Program (ESP).
The program’s goal is to prepare key applications, libraries, and infrastructure for the architecture and scale of exascale computing.
Marom’s project will combine quantum-mechanical simulations with machine learning and data science, to advance physical understanding of singlet fission and discover materials to create more efficient organic solar cells.
An artistic depiction of research from John Keith's lab was featured on the back cover of Royal Society of Chemistry journal Chemical Science. Yasemin Basdogan, a PhD student in Keith’s lab, designed the back cover image, which shows several molecules reacting in a cross-shaped container slowly filling with a liquid.
Their study titled “A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms” analyzed a very complex chemical system called the Morita-Baylis Hillman reaction. Basdogan and Keith brought improvements to the modeling that allows better understanding of these types of chemical reactions that will impact areas of chemical engineering and chemistry.
The Simons Foundation's Mathematics and Physical Sciences division invites nominations for Simons Investigators in Mathematics, (Theoretical) Physics, (Theoretical) Astrophysics and Theoretical Computer Science.
Giannis Mpourmpakis is collaborating with with Lubrizol Corporation, a specialty chemical manufacturer, on a project applying high-performance computing simulations to address a problem known as viscosity creep, a phenomenon which affects the performance of lubricating fluids.
Mpourmpakis focuses much of his research on the properties and potential applications of nanomaterials, employing Pitt CRC clusters for high-performance computation to create molecular level simulations.
The results were published in June in the journal Industrial & Engineering Chemistry Research.