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.
Subject: | Visit of Leslie Vogt-Maranto tomorrow |
---|---|
Date: | Tue, 7 Nov 2017 10:31:34 -0500 |
From: | Florian Hase <fhase@g.harvard.edu> |
To: | A-G Group <aspuru-list@lists.fas. |
Hi everyone, we will have Leslie Vogt-Maranto visiting our group tomorrow (https://wp.nyu.edu/tuckerman_group/current/dr-leslie-vogt- ). 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 Flomaranto/