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We thank our generous sponsors for their support!

Organizers: Arnaldo L. Serrano, Liang Shi, Kevin Kubarych

Location: Virtual Zoom Rooms Only (VZR)

Symposia Schedule

Arnaldo Serrano, Presiding

8:00 Introductory Remarks.

8:05. Long-range interactions determine water structure and dynamics
in crowded solutions. C. Baiz

8:30 Intermission.

8:40. Structural characteristics of water confined in HZSM-5 zeolites
pores. J. Hack, J.P. Dombrowski, X. Ma, Y. Chen, N. Lewis, W.
Carpenter, C. Li, G.A. Voth, H. Kung, A. Tokmakoff

9:00. Study of the structure and dynamics of the lithium salts solutions
in acetonitrile at low and high concentrations. X. Chen, D.G. Kuroda


Carlos Baiz, Presiding

10:30. Using 2D IR to map structure and dynamics with unique site
specific vibrational probe pairs. M.J. Tucker

10:55. Elucidating the mechanism of inhibition of hIAPP via two
dimensional infrared spectroscopy. F. Chalyavi, C. Fields, M.T. Zanni

11:15. 2D IR for interpreting carbon deuterium probes of peptide
dynamics. M.C. Thielges

11:40 Intermission.

11:45. Structural polymorphism in α-fibrils exposed by a combination of
polarization sensitive time and frequency domain 2DIR spectroscopy.
A.L. Serrano

12:10. Effect of alkyl side chain on amide I hydrogen bonding
interactions of propionamides. E.O. Nachaki, F.M. Leonik, D.G. Kuroda


Amber T. Krummel, Presiding

2:00. The spectroscopy of vibrational polaritons. J. Yuen-Zhou

2:25. Finite temperature, anharmonicity, and Duschinsky effects on the
two-dimensional electronic spectra from ab initio thermo field Gaussian
wavepacket dynamics. T. Begusic, J. Vanicek

2:45. Computational spectroscopy using data-driven many-body
molecular models. F. Paesani

3:10 Intermission.

3:15. Non-linear spectroscopy of anharmonic vibrational polaritons in
the strong and ultrastrong coupling regime. J. Triana, F. Herrera

3:35. Ultrafast dynamics and interactions of molecular polaritons.
W. Xiong


Megan C. Thielges, Presiding

4:30. Observing molecular dances using 2D IR microscopy. C. Tibbetts,
B. Luther, A.T. Krummel

4:55. Monitoring voltage-dependent changes of a membrane-bound
polypetide using surface-enhanced 2D IR spectroscopy. E. Birdsall,
M. Petti, V. Saraswat, M.T. Zanni

5:15 Intermission.

5:25. Electron injection efficiency studies of polymer sensitized devices by
transient absorption spectroscopy for solar cell applications. A.K. Shaik,
H. Cheema, D. Nugegoda, E.R. King, J.D. Azoulay, J.H. Delcamp,
N. Hammer

5:45. Spectroscopic investigation of novel 3,4-ethylenedioxythiophene
(EDOT) derivatives and their potential aggregate induced emitter
behaviors. A. Dorris, N. Sparks, I. Chandrasiri, D.L. Watkins, N. Hammer


Liang Shi, Presiding
Virtual Zoom Room 37

10:30. Development of vibrational frequency maps and coupling models
for nucleobases. Y. Jiang, C. Qian, W. Meng, L. Wang

10:55. Proton traffic jam in nanometer sized reverse micelles with
nonionic interfaces. H. Hao, E. Adams, I. Leven, M. Rüttermann,
M. Havenith, T.L. Head-Gordon

11:15. 2D-IR spectroscopy for long time-delays: What can we learn from
serial crystallography? H. Mueller-Werkmeister

11:40 Intermission.

11:50. Hydroxyl probes assessing the ultrafast dynamical response in the
complicated ionic liquid framework: A computational ultrafast
spectroscopy study. A. Biswas, B. Mallik

12:10. 2DIR imaging of amyloid β-sheets in the Cryab-R120G knock-in
mouse model. A.M. Alperstein, M.T. Zanni


Lu Wang, Presiding
Virtual Zoom Room 41

2:00. Phase modulated rapid scanning fluorescence detected two
dimensional electronic spectroscopy. J.P. Ogilvie, D. Agathangelou

2:25. On-the-fly ab initio semiclassical evaluation of third-order
response functions for two-dimensional electronic spectroscopy.
T. Begusic, J. Vanicek

2:45. Calculating two-dimensional vibrational and vibrational-
electronic spectra from classical trajectories. K. Polley, R.F. Loring

3:10 Intermission.

3:15. Spectroscopic detection of vibronic coherences at conical
intersections. D. Keefer, J. Rouxel, S. Cavaletto, S. Mukamel

3:40. Quantifying molecular vibrations using femtosecond coherence
spectra. P. Arpin, D. Turner


Kevin Kubarych, Presiding
Virtual Zoom Room 40

4:30. Machine learning for vibrational spectroscopy.
A.A. Kananenka

4:55. Interfacial structures and dynamics in organic photovoltaic
materials revealed by computational vibrational spectroscopy.
L. Shi, Y. Yu

5:20. Machine learning simulation of two dimensional infrared and
ultraviolet spectroscopy of proteins. J. Jiang

5:45. Interfacial structure and vibrational dynamics of ice I h .
E. Backus

6:10. Photophysics of the Fe=Fe hydrogenase mimics complexes.
S.L. Peralta, J.A. Weinstein, J. Shipp, C. Royle, M.V. Appleby,
M.J. Morris


Ellen Backus, Presiding
Virtual Zoom Room 38

10:30. Ultrafast surface enhanced Raman spectroscopic probes of
plasmon-molecule dynamics. R.R. Frontiera

10:55. Transmission mode 2D-IR spectroelectrochemistry of in situ
electrocatalytic intermediates. L.M. Kiefer, L. Michocki, K.J. Kubarych

11:15. High dimensionality electronic vibrational spectroscopy by
projection reconstruction. E. Harel

11:40 Intermission.

11:45. Extending the spectral range of 2D IR spectroscopy.
A.M. Stingel, J. Leemans, P. Geiregat, P. Petersen

12:05. Transient spectroscopy of vibration-cavity polaritons.
A.D. Dunkelberger, E.S. Ryland, A. Grafton, B. Simpkins, J. Owrutsky


Adam D. Dunkelberger, Presiding
Virtual Zoom Room 37

2:00. Free volume element sizes and dynamics in polymers measured
with ultrafast infrared spectroscopy. M.D. Fayer

2:25. Simulation of terahertz optical Kerr effect spectrum of a lysozyme
inhibitor binding complex in the aqueous solutions. W. Zhuang

2:50. 2D-IR spectroelectrochemistry of CO 2 reduction catalysis.
L.M. Kiefer, R. Duan, K.J. Kubarych

3:10 Intermission.

3:15. Changing excited state dynamics in donor-bridge-acceptor
systems with mode-specific infrared excitation: What’s the mechanism?
T. Cheng, A. Auty, I. Sazanovich, M. Towrie, A. Sadler, G. WU, H.
Carson, J.D. Shipp, C. Royle, D. Chekulaev, A.J. Meijer, J.A.

3:40. Structural changes of push-pull emitters during intramolecular
charge transfer. S. Lee, M. Jen, J. Im, Y. Pang