Department of Chemistry Master Calendar

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This calendar includes all events from the following individual calendars: Department of Chemistry Alumni EventsDepartment Events (events of general interest and/or relevant to all research areas), Diversity, Equity, and Inclusion Events, and events related to specific research areas and programs (Analytical Chemistry, Chemical Biology, Chemistry-Biology Interface Training Program, Inorganic Chemistry & Materials Chemistry, Organic Chemistry, Physical Chemistry), as well as Department of Chemical and Biomolecular Engineering Seminars & Events.


Professor Peter Rossky, Rice University, "Molecular Scenarios for Experimental Observations: Hunting with Theory and Simulation"

Event Type
Professor Nick Jackson, Physical Chemistry
CLSL B-102
Mar 8, 2023   2:00 pm  
Randy Prince
Originating Calendar
Chemistry - Physical Chemistry Seminars

Theoretical methods and algorithms have made great strides in their capacity to faithfully describe complex molecular systems, while, in parallel, there has been an enormous increase in the capability of and access to high performance computing resources.  As a result, there is now a realistic expectation that theory and experiment should function in a symbiotic relationship to resolve the molecular mechanisms underlying interesting laboratory phenomena, and ideally point to experimental refinements in, e.g., the molecular composition of a material.  A key challenge is that the molecular structures present are often unknown, and so one first must postulate one or more “molecular scenarios”, including structures and general mechanisms, and then use calculations to determine whether such a scenario leads to observables consistent with experiment.  In this talk, I will discuss two such examples.  The first is an observation of variations in the fluorescence quantum yield of a mutant GFP when linked to an active neuron; the second is an exploration of the determinants of molecular morphology during spin-coating of a thin-film polymer semiconductor. In each case, the results lead, much as we learn in chemical kinetics, to a mechanism that is consistent with experiment, but awaits further experimental tests.

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