Hi Everyone,
Tomorrow afternoon we'll be resuming the usual group meeting schedule
and Dmitry Zubarev will be telling us about his work on the CDI 2
project. We will meet in the Division Room at 2:30pm, as usual. The
abstract is provided below.
Cyber-Enabled Discovery of Reaction Mechanisms
==========================
Abstract: The talk presents recent developments in CDI 2 project. One
of chemically relevant tasks that
can be delegated to scientific cyber-structure is prediction of viable
transformations of a given set of
molecules. A possible solution to the problem is to construct a
network of thermodynamically and
kinetically viable local transitions on respective potential energy
surface. A computational framework
that is being developed for this purpose relies on combinatorial and
quantum chemistry. This
combination facilitates affordable production of knowledge in contrast
to pure data-mining. Current
results of the investigation of formose reaction and possible
extensions will be discussed.
--
Ryan Babbush | PhD Student in Chemistry
(949) 331-3943 | babbush(a)fas.harvard.edu
Harvard University | Aspuru-Guzik Research Group
12 Oxford Street, Box 400 | Cambridge, MA 02138
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