Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session L25: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications III

Focus Session Live

Show Abstracts

Sponsoring Units: DCP
Chair: Benjamin Janesko, Texas Christian Univ; Giovanni Scalmani, Gaussian, Inc.

Wednesday, March 17, 2021 8:00AM - 8:36AM Live		L25.00001: Electronic and molecular structural dependence of metal oxide cluster reactions with water Invited Speaker: Caroline Jarrold
Wednesday, March 17, 2021 8:36AM - 8:48AM Live		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
Wednesday, March 17, 2021 8:48AM - 9:00AM Live		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
Wednesday, March 17, 2021 9:00AM - 9:36AM Live		L25.00004: Modeling electron detachment with efficient electronic structure methods Invited Speaker: Hrant Hratchian
Wednesday, March 17, 2021 9:36AM - 9:48AM Live		L25.00005: Time-reversible high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory Julien Roulet, Jiri Vanicek
Wednesday, March 17, 2021 9:48AM - 10:00AM Live		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
Wednesday, March 17, 2021 10:00AM - 10:36AM Live		L25.00007: Manipulating spin and electrostatic effects in organic semiconductors Invited Speaker: David Beljonne
Wednesday, March 17, 2021 10:36AM - 10:48AM Live		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
Wednesday, March 17, 2021 10:48AM - 11:00AM Not Participating		L25.00009: Evaporation of water nanodroplets: does size matter? Luis Ruiz Pestana, Teresa Head-Gordon

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Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session L25: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications III

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