Elfi Kraka
化学系

Elfi Kraka是戴德曼家族杰出教授，化学系系主任，计算与理论化学组组长(CATCO)在新大. 的使命 CATCO 是开发现代量子化学工具，并应用这些工具来缩短和促进化学发现过程, 避免昂贵和/或危险的实验, and obtain information not amenable to experiment; to develop design concepts for new materials and their chemical reactions; and to train the next generation computational chemistry workforce with SMU’s unique Ph.D. 理论和计算化学课程. CATCO的研究和教育都与新大的科学计算中心密切相关. 

Her current research interests include quantum chemical study of the reaction mechanism and reaction dynamics with CATCO’s Unified Reaction Valley Approach (URVA) visualizing all breaking/forming processes via the reaction path curvature; collection of a chemical reaction library including homogenous catalytic reactions and enzyme catalysis; new Novo design rules for eco-friendly and energy-conserving catalysts. 她还对人工智能支持的计算机辅助药物设计平台的开发感兴趣——从宏观到微观，涵盖从筛选潜在候选药物库到大多数潜在候选药物的量子化学优化的药物设计过程, 重点是共价结合剂.