Friday, March 19, 2021
11:30AM - 11:42AM
Live
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Y18.00001: Predicting second virial coefficients: a Gaussian process regression approach
Miruna Cretu, Jesús Pérez-Ríos
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Friday, March 19, 2021
11:42AM - 11:54AM
Live
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Y18.00002: Optimal inference of molecular interaction from live-cell FRET imaging
Keita Kamino, Kazuhiro Aoki, Thierry Emonet
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Friday, March 19, 2021
11:54AM - 12:06PM
Live
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Y18.00003: Feasibility Study of SSTO Programs Using Thermodynamic Properties
Conor McGibboney, Eric C. Booth
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Friday, March 19, 2021
12:06PM - 12:18PM
Live
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Y18.00004: Probing the Water H-Bonding Network in Superconcentrated Aqueous Electrolytes with 2DIR Spectroscopy
Nicholas Lewis, Bogdan Dereka, Andrei Tokmakoff
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Friday, March 19, 2021
12:18PM - 12:30PM
Live
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Y18.00005: Constructive Quantum Interference in a Photo-Chemical Reaction of BEC
Sumit Suresh Kale, Sabre Kais
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Friday, March 19, 2021
12:30PM - 12:42PM
Live
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Y18.00006: Kinetics of the reactions of BrHg radical with NO2 and O3
Rongrong Wu, Chuji Wang, Theodore S Dibble
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Friday, March 19, 2021
12:42PM - 12:54PM
Live
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Y18.00007: Ultrafast two-dimensional infrared (2DIR) spectroscopy in dense gases and supercritical fluids: Rotational and vibrational energy relaxation, critical slowing, and the onset of liquid character
Matthew Rotondaro, Shyamsunder Erramilli, Lawrence Ziegler
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Friday, March 19, 2021
12:54PM - 1:06PM
Live
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Y18.00008: Enhancing the performance of cobalt porphyrin-based electrocatalysts for CO2 reduction
Tanglaw Roman, Oliver Conquest, Aleksei Marianov, Yijiao Jiang, Catherine Stampfl
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Friday, March 19, 2021
1:06PM - 1:18PM
Live
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Y18.00009: Applications of Kinetic Monte Carlo Simulations and Machine Learning to model Atomic Layer Deposition (ALD) of Metal Oxides.
David Magness, Emily Justus, Bikash Timalsina, Judy Zhihong Wu, Ridwan Sakidja
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Friday, March 19, 2021
1:18PM - 1:30PM
Live
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Y18.00010: Anharmonic spectroscopic features in quasiclassical dynamics: the importance of the quantum initial conditions
Thomas PLE, Simon Huppert, Fabio Finocchi, Philippe Depondt, Sara Bonella
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Friday, March 19, 2021
1:30PM - 1:42PM
Live
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Y18.00011: Stochastic thermodynamics of the transition path ensemble
Miranda Louwerse, David Sivak
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Friday, March 19, 2021
1:42PM - 1:54PM
Live
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Y18.00012: More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks
Qiyuan Zhao, Brett Savoie
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Friday, March 19, 2021
1:54PM - 2:06PM
Live
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Y18.00013: Investigating the role of catalyst activity in nanocatalysed self-oscillating chemical reactions via bifurcation analyses
Vandana Rajput, Pratyush Dayal
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Friday, March 19, 2021
2:06PM - 2:18PM
Live
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Y18.00014: Understanding the role of sulfur in controlling carbon monoxide reactivity on iron surface: A DFT and Microkinetic perspective
Omotayo Salawu, El Tayeb Bentria, Heesoo Park, Othmane Bouhali, Fadwa El Mellouhi
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Friday, March 19, 2021
2:18PM - 2:30PM
On Demand
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Y18.00015: Modeling the Argon bombardment and densification of Low-Temperature Organic Precursors using Reactive Molecular Dynamics Simulations and Machine Learning
Kwabena Asante Boahen, Nirmal Baishnab, Ridwan Sakidja
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