Water-Energy Nexus; Environmental Biotechnology; Water Resource Recovery; Carbon Capture and Utilization; Microbial Electrochemistry; Water and Wastewater Treatment; Environmental Remediation; Water Desalination; Membranes

Climate and ocean modeling; carbon cycle; impacts on marine ecosystems; climate-carbon interactions.

Software-defined networking, including techniques for improving the energy efficiency of information technology infrastructure

Our group’s research combines quantum-chemical calculations, high-throughput computing, and machine learning to accelerate the discovery of novel materials that can address global challenges in energy and sustainability.

As quantum-chemical engineers, we specifically focus on the computationally guided design of atomically programmable materials with novel electronic properties for applications in catalysis, chemical separations, and energy storage technologies. We have a complementary interest in understanding the stability and synthesizability of novel materials to guide experiments and to increase the impact of virtual screening studies. On the more fundamental side, we regularly develop and contribute to new computational tools that enable more actionable recommendations to be made in materials discovery campaigns.

Members of our group leverage recent advances in data science, atomistic computational methods, materials chemistry, inorganic chemistry, and solid-state physics to automate the exploration of materials space. To realize the full potential of our materials discovery platforms, our group is highly collaborative; we work alongside both theorists and experimentalists across disciplinary boundaries as well as with tech companies in the areas of deep learning and high-performance computing.

Control of plasmas in nuclear fusion; modeling of fluid flows from a dynamical systems point of view

Mechanistic investigations of heterogeneous catalysis, carbon capture, and environmental separations via combined synthetic, kinetic, and theoretical techniques; improving efficiencies for conversions of conventional feedstocks to fuels and chemicals and developing renewable alternatives to fuels and chemicals

Fundamental processes controlling the ocean-atmosphere distribution of climatically important chemicals, particularly carbon dioxide, and how these have changed through time; global carbon cycle, ocean biogeochemical dynamics, the impact of climate change on ocean biology and biogeochemistry, use of chemical tracers to study ocean circulation, paleoceanography

Mechanisms of light harvesting and light-induced charge separation; photosynthesis; organic semiconductors; bioinspiration (learning from novelties in nature), chemistry powered by light, quantum effects in molecular-level function

Interfacial modifiers in organic photovoltaics; interface chemistry; surface modification of polymer or inorganic conductor or semiconductor surfaces as a means to enhance performance of devices as diverse as diodes, organic transistors, or biosensors; strong interfaces between implant or tissue scaffold surfaces and biomolecules in the context of enhancing tissue integration with a prosthetic device