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DTSTART;TZID=America/Los_Angeles:20220217T120000
DTEND;TZID=America/Los_Angeles:20220217T120000
DTSTAMP:20260617T182953
CREATED:20220121T013351Z
LAST-MODIFIED:20220121T013351Z
UID:13597-1645099200-1645099200@www.chemistry.ucla.edu
SUMMARY:Dr. Joonho Lee. Postdoctoral Fellow\, Columbia University/Google Quantum AI  Seminar
DESCRIPTION:Challenging Problems in Quantum Chemistry: How to Diagnose Them and How to Tackle Them \nQuantum chemistry has become an indispensable tool in revealing the microscopic details of molecules and materials such as barrier heights\, interaction energies\, and correlation functions. The nature of electronic correlation is sometimes controversial\, obscuring the optimal choice of quantum chemistry methods with minimal computational effort and the desired accuracy. First\, I will discuss a computational framework that addresses this question using regularized perturbation theory. Second\, I will also discuss several challenging problems beyond the scope of such perturbation theory. I will argue that these problems can be tackled by methods based on auxiliary-field quantum Monte Carlo. Lastly\, I will present my latest development of a new quantum-classical hybrid algorithm in this context\, which represents the largest quantum computation of chemical systems on a quantum computer to date. 
URL:https://www.chemistry.ucla.edu/seminars/dr-joonho-lee-postdoctoral-fellow-columbia-universitygoogle-quantum-ai-seminar/
CATEGORIES:Physical Chemistry Seminar,Seminars
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BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20220217T160000
DTEND;TZID=America/Los_Angeles:20220217T160000
DTSTAMP:20260617T182953
CREATED:20210816T221749Z
LAST-MODIFIED:20210816T221749Z
UID:13534-1645113600-1645113600@www.chemistry.ucla.edu
SUMMARY:Searching for Selective Catalytic Reactions in Complex Molecular Environments
DESCRIPTION:Abstract: This lecture will describe recent developments in our efforts to develop catalysts for asymmetric reactions\, in particular for the preparation of densely functionalized\, stereochemically complex structures. Over time\, our foci have been on enantioselectivity\, site-selectivity and chemoselectivity. In much of our current work\, we are studying issues of enantioselectivity as a prelude to the extrapolation of catalysis concepts to more complex molecular settings where multiple issues are presented in a singular substrate. Mechanistic paradigms\, and their associated ambiguities – especially in light of catalyst or substrate conformational dynamics – will figure strongly in the lecture\, raising analogies to enzymes. Finally\, several interesting – and often unexpected – collaborations with colleagues in industry will be discussed.
URL:https://www.chemistry.ucla.edu/seminars/tba-15/
CATEGORIES:Organic Colloquium,Seminars
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