BEGIN:VCALENDAR VERSION:2.0 PRODID:-//ZContent.net//ZapCalLib 1.0//EN CALSCALE:GREGORIAN METHOD:PUBLISH BEGIN:VEVENT SUMMARY:**SEMINAR POSTPONED** : Quantum Mechanical Calculations and Machine Learning to Decode Organometallic Catalysts and Direct Dynamics Trajector ies LOCATION: TZID:America/Denver DTSTART: 2023-02-23 DTEND:20230223 UID:2026-04-27-10-20-26@natsci.colostate.edu DTSTAMP:20260427T102026 Description:***SEMINAR POSTPONED***\n\n \;\n\nAbout the Seminar\n\nI wi ll describe my group’s use of quantum-chemical calculations and machine learning to decode key physical principles for organometallic catalyst des ign and analysis of nonstatistical reaction dynamics. For catalyst design\ , I will discuss our efforts to design Cr-based ethylene trimerization and tetramerization catalysts that have been experimentally realized (Chem. S ci. 2020\, 9665). For reaction dynamics\, I will highlight successes and s truggles to identify the physical origins of reaction selectivity through analysis of direct dynamics trajectories of nonstatistical organic reactio ns (Phys. Chem. Chem. Phys. 2021\, 23\, 12309 and J. Phys. Chem. A 2020\, 124\, 4813).\n\nAbout the Speaker\n\nDaniel H. Ess is a professor in the D epartment of Chemistry and Biochemistry at BYU (https://esslab.byu.edu/). He received his B.S. from BYU and Ph.D. from UCLA followed by postdoctoral work at Scripps-Florida\, Caltech\, and UNC Chapel Hill. His group uses a nd develops computational chemistry tools to discover reaction mechanisms\ , reactivity and selectivity principles\, and design catalysts. His resear ch ranges from applied catalyst prediction and realization with industrial collaborators to fundamental insights from direct dynamics studies. He al so carries out experimental gas-phase light alkane C-H functionalization r eactions. He directs a summer NSF REU program (https://reu.chem.byu.edu/). He is the creator and director of the BYU Chem Camp program (https://chem camp.byu.edu/). For education\, he creates interactive learning tools\, su ch as the “iORA” application that displays reactive organic trajectori es and is available on the iPhone App Store.12:00 am END:VEVENT END:VCALENDAR