MONDAY MORNING (I)
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

MONDAY MORNING (II)

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

MONDAY AFTERNOON (I)

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

MONDAY AFTERNOON (I)

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

TUESDAY MORNING (I)

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

TUESDAY AFTERNOON (I)

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

TUESDAY AFTERNOON (I)

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

WEDNESDAY MORNING

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

WEDNESDAY AFTERNOON

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.
Weinstein

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