Summer 2018

Theory and Modeling of Excited State and Carrier Dynamics in Organic Functional Materials

Speaker(s): 
Zhigang Shuai
Dates: 
Monday, July 30, 2018 - 4:00pm to 5:00pm

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.

Low‐power electrochemically tunable graphene synapses for neuromorphic computing

  • By Ke Xu
  • 24 July 2018

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 Emerging Investigators

  • By Ke Xu
  • 17 July 2018

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. 

DARPA: Disruption Opportunity Special Notice - The Physics of Artificial Intelligence (PAI)

  • By Ke Xu
  • 17 July 2018

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.

DARPA: Quantum Computing Applications with State of the Art Capabilities Request for Information (RFI)

  • By Ke Xu
  • 17 July 2018

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. 

Noa Marom selected to lead an Aurora exascale system project

  • By Ke Xu
  • 10 July 2018

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.

Research from John Keith's lab featured on the back cover of Chemical Science

  • By Ke Xu
  • 10 July 2018

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. 

Giannis Mpourmpakis applies high-performance computing to the problem of viscosity creep

  • By Ke Xu
  • 3 July 2018

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.

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