Format:

Two sessions will be held. In each session, four speakers will give 15‐minute presentations, followed by a 20‐minute panel Q&A. 

Sponsors:

Physical Chemistry Division of the American Chemical Society and The Journal of Physical Chemistry

Organizers:

Experimental and Theoretical Physical Chemistry Subdivisions of the ACS.

For questions contact
Prof. Jennifer Shumaker‐Parry

PRESENTERS:

Jeffrey DuBose, University of Notre Dame
Advisor: Prof. Prashant Kamat
Controlling Energy Transfer in Perovskite‐Chromophore Complexes
Summary: Controlling the flow of energy and the nature of the
excited states that are produced in nanocrystal‐chromophore
hybrid systems is crucial for realizing their photocatalytic and
optoelectronic applications. In this talk, we determine whether
perovskite nanocrystals are sensitizing singlet or triplet excited
states on rhodamine B molecules, then leverage the chemical
tunability of the perovskite nanocrystals to determine the
mechanism of energy transfer.

Leopoldo Mejia Restrepo, University of Rochester
Advisor: Prof. Ignacio Franco
Mechanical Control of Charge Transport and Chemical Reactivity in Molecular Junctions
Summary: In this contribution, I discuss mechanical strategies to
monitor and control conformational dynamics, reactivity, and
transport coherence at the single‐molecule limit. In the end, I
present a novel microscopic theory of conductance histograms
that allows the interpretation and prediction of conductance
measurements in break‐junction experiments.

Dinumol Devasia, University of Illinois‐Urbana‐Champaign
Advisor: Prof. Prashant Jain
Label‐free Tracking of Photocatalysis on Single Nanoparticles
Summary: In my research I utilized single‐molecule‐level
vibrational spectroscopy to watch chemical events on a catalyst
that is in action, in a realistic reaction medium. This led to the
discovery of a rich profile of C‐C bonded species formed from CO2
reduction on silver nanoparticles under plasmonic excitation.

Diptarka Hait, University of California‐Berkeley
Advisor: Prof. Martin Head‐Gordon
Orbital Optimized Density Functional Theory for Electronic Excited States
Summary: Orbital optimized density functional theory (OODFT)
can be effective at modeling challenging excited states like charge‐
transfer states and core‐level excitations, where time dependent
DFT (TDDFT) qualitatively fails. I will discuss a recently developed
method for reliably converging OODFT solutions without
“variational collapse” down to the ground state, performance of
OODFT for known benchmarks and its application in interpreting
experimental transient X‐ray/XUV spectra.

Abigail Dommer, University of California‐San Diego
Advisor: Prof. Rommie Amaro
From Viruses to Sea Spray: Applications of All‐Atom Molecular Dynamics to
Mesoscale Environmental and Biological Systems
Summary: All‐atom molecular dynamics simulations were used to
model and simulate stable multi‐million atom systems, including
nanoscale marine aerosol particles and the SARS‐CoV‐2 viral
envelope. Lessons from building big systems are applied to
simulating a billion‐atom SARS‐CoV‐2‐laden respiratory aerosol to
understand how aerosolized viruses retain viability during airborne
transmission.

Lauren McCarthy, Rice University
Advisor: Prof. Stephan Link
Investigating the Polarization‐Dependent Scattering of Plasmonic Nanoantennas Under Confined‐Light Illumination
Summary: The polarization properties of fields such as evanescent
waves and confined light in general strongly diverge from their
freely‐propagating counterparts, including potentially taking on
cycloid‐like trochoidal field motion. In this talk, I will describe how
we utilized the scattering from single plasmonic nanoantenna
systems to reveal an additional class of polarized light‐matter
interaction called trochoidal dichroism, which may be able to serve
as a complement to techniques such as linear and circular
dichroism.

Hannah Katherine Wayment‐Steele, Stanford University,
Advisor: Prof. Rhiju Das
Theoretical Basis and Computational Design of Superfolder mRNA Therapeutics
Summary: RNA chemical instability presents a fundamental limit
on the shelf life of RNA‐based therapeutics such as mRNA COVID
vaccines, yet a given antigen has astronomically many synonymous
messenger RNAs that will code for it, some of which we
hypothesized could be more resistant to hydrolysis than
conventionally‐designed mRNAs. I will describe the development
of a theoretical framework and computational methods for
modelling RNA hydrolysis that we used to guide design of
“superfolder” model antigens more resistant to hydrolysis, and
whose predictions were experimentally validated, demonstrating
that the shelf life of any RNA therapeutic may be extended 2‐3 fold
simply through sequence design.

Jeremy Schultz, University of Illinois‐Chicago
Advisor: Prof. Nan Jiang
Probing Nanostructures on Surfaces at the Angstrom‐Scale with Scanning
Tunneling Microscopy and Tip‐Enhanced Raman Spectroscopy
Summary: This work focuses on the development and application
of a hybrid technique that combines scanning tunneling
microscopy (STM) and tip‐enhanced Raman spectroscopy (TERS) to
achieve subnanoscale investigations of molecular and material
nanostructures at the fundamental level. By implementing these
methods in ultrahigh vacuum and at cryogenic temperatures it
becomes possible to study interactions and reactions with respect
to atomic‐scale environments.