Wednesday, March 17, 2021
8:00AM - 8:36AM
Live
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L25.00001: Electronic and molecular structural dependence of metal oxide cluster reactions with water
Invited Speaker:
Caroline Jarrold
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Wednesday, March 17, 2021
8:36AM - 8:48AM
Live
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L25.00002: Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by deep neural network
Chunyi Zhang, Mohan Chen, Linfeng Zhang, Michael L Klein, John Perdew, Xifan Wu
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Wednesday, March 17, 2021
8:48AM - 9:00AM
Live
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L25.00003: First principles simulations of the liquid-liquid transition in water using deep neural networks
Thomas Edward Gartner, Linfeng Zhang, Pablo Piaggi, Roberto Car, Athanassios Panagiotopoulos, Pablo Gaston Debenedetti
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Wednesday, March 17, 2021
9:00AM - 9:36AM
Live
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L25.00004: Modeling electron detachment with efficient electronic structure methods
Invited Speaker:
Hrant Hratchian
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Wednesday, March 17, 2021
9:36AM - 9:48AM
Live
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L25.00005: Time-reversible high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory
Julien Roulet, Jiri Vanicek
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Wednesday, March 17, 2021
9:48AM - 10:00AM
Live
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L25.00006: Structural Anharmonicity Provides a New Prospective of Vibrational Frequency Shifts in Ferroelectric and Antiferroelectric Materials
Sydney N Lavan, Cathleen A Saraza, Kanwar Bhular, Sardou Sabeyo-Yonta, Adedayo M Sanni, Aaron S Rury
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Wednesday, March 17, 2021
10:00AM - 10:36AM
Live
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L25.00007: Manipulating spin and electrostatic effects in organic semiconductors
Invited Speaker:
David Beljonne
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Wednesday, March 17, 2021
10:36AM - 10:48AM
Live
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L25.00008: Probing the unpaired Fe spins across the spin crossover of [Fe(L1)(bipy)]n coordination polymer by X-ray photoemission spectroscopy
Thilini Ekanayaka, Hannah Kurz, Ashley S. Dale, Guanhua Hao, Aaron Mosey, Esha Mishra, Alpha N'Diaye, Ruihua Cheng, Birgit Weber, Peter A Dowben
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Wednesday, March 17, 2021
10:48AM - 11:00AM
Not Participating
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L25.00009: Evaporation of water nanodroplets: does size matter?
Luis Ruiz Pestana, Teresa Head-Gordon
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