Quantum Chemistry - Fundamental Insights and a Tool for Addressing Materials, Energy and Environmental Challenges

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The proposed research is primarily focused on energy' and materials', as well as related fundamental research into the nature of matter. The principal research tool is computational chemistry where we develop and apply methods based on approximate quantum mechanics. ******'Energy' extraction of fossil and nuclear fuels and the production of electricity (or transportation fuels) from these sources is the single largest global industry. Access to cheap and plentiful energy, 'powering the planet', underpins much of modern society and lifestyle. Challenges related to energy are correspondingly huge, and many of these are related to the waste produced along the way. Indeed, global warming caused by human activity (primarily carbon dioxide emissions, the waste from burning fossil fuels) has emerged as perhaps the most pressing environmental challenge of our time. Reducing carbon dioxide emissions requires invention, development and deployment of carbon-neutral energy production including solar energy conversion on a large scale. Other waste products from fossil fuels such as mercury (Hg), liberated during coal combustion, are harmful as well. Likewise, radioactive contamination resulting from mining, nuclear energy conversion and weapons production is one of the leading environmental challenges.******The science of materials' underpins the energy theme and, indeed, much else of our modern lifestyle as well. For instance, progress in electronics requires new functional materials that can be assembled into devices.******Within this broad framework, the proposed research focuses on (i) actinide chemistry (various aspects of the chemistry of uranium and neighboring elements), (ii) environmental mercury (Hg) chemistry, (iii) solar (carbon-free) energy, notably polymer-based solar cells and singlet fission combined with the dye-sensitized solar cell, and (iv) novel high-performance materials with a wide variety of desirable properties conducting polymers, 2-dimensional (2D) materials and combinations thereof. An immediate need arises for new models and methods of increased complexity, and hence (v) we will rigorously test (benchmark) approximate methods, develop new approaches and adapt others to the problems at hand. This is augmented and accompanied by (vi) a quest for fundamental insight and understanding into the nature of chemical bonding as it underlies desirable properties. Thus, the research spans a broad and comprehensive range from fundamental to applied chemical research, from small molecules to surfaces and materials, from inorganic chemistry to physics and materials. It will have corresponding broad impacts. We will gain fundamental insight (heavy element chemistry, 2D materials, polymers, methodology etc.), provide data (e.g. for environmental modeling), propose high-performance materials and create novel computational research tools.