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

拟议的研究主要集中在能源“和材料”，以及相关的基础研究到物质的性质。主要的研究工具是计算化学，我们开发和应用基于近似量子力学的方法。 “能源”开采化石和核燃料以及从这些来源生产电力（或运输燃料）是全球最大的单一产业。获得廉价而丰富的能源，“为地球提供动力”，是现代社会和生活方式的基础。与能源有关的挑战也相应巨大，其中许多挑战与沿着产生的废物有关。事实上，人类活动（主要是二氧化碳排放，燃烧化石燃料产生的废物）导致的全球变暖可能是我们这个时代最紧迫的环境挑战。减少二氧化碳排放需要发明、开发和部署碳中性能源生产，包括大规模的太阳能转换。化石燃料产生的其他废物，如煤炭燃烧过程中释放的汞（Hg），也是有害的。同样，采矿、核能转换和武器生产造成的放射性污染是主要的环境挑战之一。 材料科学是能源主题的基础，事实上，也是我们现代生活方式的基础。例如，电子学的进步需要可以组装成设备的新功能材料。 在这个大框架内，拟议的研究重点是：（i）锕系元素化学（二）环境汞（Hg）化学，（三）太阳能（无碳）能源，特别是聚合物基太阳能电池和与染料敏化太阳能电池相结合的单线态裂变，和（iv）具有多种所需性质的新型高性能材料，导电聚合物、二维（2D）材料及其组合。迫切需要增加复杂性的新模型和方法，因此（v）我们将严格测试（基准）近似方法，开发新方法并使其他方法适应手头的问题。这是增强和伴随着（六）的基本洞察力和理解的化学键的性质，因为它是理想的性能的基础的追求。因此，研究范围广泛，从基础到应用化学研究，从小分子到表面和材料，从无机化学到物理和材料。它将产生相应的广泛影响。我们将获得基本的见解（重元素化学，2D材料，聚合物，方法等），提供数据（例如环境建模），提出高性能材料，并创建新的计算研究工具。

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.