APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022;
Chicago
Session Index
Session Y49: Modeling the Electrochemical Interface and Aqueous Solutions II
Focus
Recordings Available
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Show Abstracts |
Sponsoring Units: DCOMP
Chair: Ismaila Dabo, Penn State
Room: McCormick Place W-471B
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Friday, March 18, 2022
8:00AM - 8:36AM
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Y49.00001: Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
Invited Speaker:
Stephen Weitzner
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Friday, March 18, 2022
8:36AM - 8:48AM
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Y49.00002: Vapor-Liquid Interface in Ionic Fluids
Nikhil Agrawal, Rui Wang
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Friday, March 18, 2022
8:48AM - 9:00AM
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Y49.00003: Alkaline ORR Pathway on Spinel Electrocatalysts Revealed Through Joint Density-Functional Theory
Colin R Bundschu
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Friday, March 18, 2022
9:00AM - 9:12AM
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Y49.00004: Predicting the redox potentials of lithium polysulfides from first principles
Cierra A Chandler, Ismaila Dabo
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Friday, March 18, 2022
9:12AM - 9:24AM
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Y49.00005: Predicting Solid-Liquid Interfaces with Joint Density Functional Theory (JDFT)
harrison j gardner, Kendra L Letchworth-Weaver, Ravishankar Sundararaman, Tomas A Arias, Paul Fenter, Katherine Harmon
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Friday, March 18, 2022
9:24AM - 9:36AM
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Y49.00006: First-Principles Assessment of Alkali and Alkaline-Earth p-Block Ternary Oxides for Photocatalytic Water Splitting
Nicole Hall
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Friday, March 18, 2022
9:36AM - 9:48AM
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Y49.00007: Polarizable embedding with a transferable H2O potential energy function
Elvar Ö Jónsson
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Friday, March 18, 2022
9:48AM - 10:00AM
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Y49.00008: Quantum chemical study of correlated motion in salt/water electrolytes
Rabi Khanal, Stephan Irle
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Friday, March 18, 2022
10:00AM - 10:12AM
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Y49.00009: Non-equilibrium Electrochemical Phase Diagrams with Automatic Differentiation
Rachel Kurchin, Dhairya Gandhi, Venkat Viswanathan
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