Hi everyone,
just a quick reminder that we will have Leslie Vogt-Maranto visiting our
group tomorrow. Leslie will give a seminar at 11 am in M-217. Please
find the abstract below.
Hope to see you all there!
Best
Flo
Abstract:
Accurately determining the structure of molecular solids is of critical
importance for scientists working with pharmaceuticals, novel materials,
and high energy compounds. While the ability to predict the structure of
a three-dimensional crystal from molecular connectivity remains
challenging, great progress has been made in the last few years. I will
share examples of my work that highlight the increasing importance of
computational chemistry in elucidating both the structure and relative
energies of molecular crystal structures. The molecular dynamics methods
we use to determine the relative free energy of putative crystals can be
computationally expensive, so I will also share our recent progress in
developing machine learning techniques to map molecular structures to
energies using the electron densities as an intermediate. With a trained
model that bypasses solving the Kohn-Sham equations at each step, we can
run molecular dynamics more efficiently and demonstrate the power of the
method to describe the intramolecular proton transfer in malonaldehyde.
-------- Forwarded Message --------
Subject: Visit of Leslie Vogt-Maranto tomorrow
Date: Tue, 7 Nov 2017 10:31:34 -0500
From: Florian Hase <fhase(a)g.harvard.edu>
To: A-G Group <aspuru-list(a)lists.fas.harvard.edu>
Hi everyone,
we will have Leslie Vogt-Maranto visiting our group tomorrow
(
https://wp.nyu.edu/tuckerman_group/current/dr-leslie-vogt-maranto/).
Leslie is a former PhD student of the group and currently an assistance
research scientist with Mark Tuckerman at NYU. Her current research
focuses on enhanced sampling molecular dynamics techniques for
crystalline polymorhps and machine learning for molecular dynamics.
Leslie will give a seminar at 11 am tomorrow in M-217. Please let me
know if you are interested in meeting with her. I still have a few open
slots in the morning.
Cheers
Flo