Establishment of a Cyber-Enhanced Computational Modeling Facility for Teaching and Research in Chemistry

该奖项由2009年美国复苏和再投资法案(公法111-5)资助。在化学研究仪器和设施：多用户计划(CRIF：MU)的支持下，加州大学欧文分校的化学系将获得计算机节点和支持设备，作为欧文校区更大的计算建模设施(CMF)的一部分。该基础设施将支持广泛的化学研究：半经典密度泛函的发展，分子电子学的模拟，DNA切割理论的模拟，镧系元素和榄系元素络合物的结构和成键的模拟，计算交换能的改进方法的发展，二维红外光谱的模拟，过渡金属络合物的结构和动力学模拟，以及不对称催化的模拟。基础设施的用户多种多样：从参加宇宙寄宿暑期学校的高中生，到亨特学院的一名教职员工和她的学生，林肯大学的另一名教职员工和她的学生，以及加州大学欧文分校的研究人员。现代计算机基础设施允许化学家在不需要使用化学试剂的情况下进行虚拟实验。此外，对照实验，可能会发展出新的、更准确的理论方法。与实验相结合，计算使化学家能够比目前的实验方法更详细地检查发生在复杂化学过程中的分子芭蕾舞。用这笔赠款提供的基础设施将用于教学和培训范围广泛的计算化学年轻科学家--从高中到研究生阶段。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).With support from the Chemistry Research Instrumentation and Facilities: Multiuser program (CRIF:MU), the Department of Chemistry at the University of California - Irvine will acquire computer nodes and supporting equipment as part of a larger Computational Modeling Facility (CMF) on the Irvine campus. The infrastructure will support a wide range of chemical research: development of semiclassical density functionals, modeling of molecular electronics, theory of DNA cleavage, modeling of structure and bonding in lanthanide and actinide complexes, development of improved methods for computing exchange energies, simulations of two-dimensional infrared spectra, modeling the structure and dynamics of transition metal complexes, and the modeling of asymmetric catalysis. The users of the infrastructure are diverse: from high school students participating in the COSMOS residential summer school, a faculty member and her students at Hunter College, a second faculty member and her students at Lincoln University, as well as the researchers at UC Irvine.Modern computer infrastructure allows chemists to do some experiments virtually, without the need to use chemical reagents. In addition, checked against experiment, new, more accurate theoretical methods may be developed. In tandem with experiment, computations allow chemists to examine in detail beyond that of current experimental methods, the molecular ballet that takes place in complicated chemical processes. The infrastructure made available with this grant will be used in teaching and training a broad range of young scientists in computational chemistry -- from high school, all the way through the post-graduate level.