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 A26: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications I

Focus Live

Show Abstracts

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

Monday, March 15, 2021 8:00AM - 8:36AM Live		A26.00001: Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics (2020): New Developments in Many-Body Electronic Structure Inspired by Advances in Experimental Light Science Invited Speaker: Anna Krylov
Monday, March 15, 2021 8:36AM - 8:48AM Live		A26.00002: Foundations, Reflections and Applications of Time-dependent Orbital-free Density Functional Theory Kaili Jiang, Xuecheng Shao, Michele Pavanello
Monday, March 15, 2021 8:48AM - 9:00AM Live		A26.00003: Deriving Density Functionals Pavel Okun, Kieron Burke
Monday, March 15, 2021 9:00AM - 9:12AM Live		A26.00004: Correlation functionals from the Møller-Plesset adiabatic connection: Accurate description of noncovalent interactions Timothy Daas, Eduardo Fabiano, Fabio Della Sala, Paola Gori Giorgi, Stefan Vuckovic
Monday, March 15, 2021 9:12AM - 9:24AM Live		A26.00005: Systematic Improvement of Molecular Excited State Calculations by Inclusion of Nuclear Quantum Motion Timothy Hele, Bartomeu Monserrat, Antonios Alvertis
Monday, March 15, 2021 9:24AM - 10:00AM Live		A26.00006: Metabolite Structure Assignment Using in silico NMR and Collision Cross Section (CCS) Techniques Invited Speaker: Kenneth Merz
Monday, March 15, 2021 10:00AM - 10:12AM Live		A26.00007: Relaxing in No Man’s Land: Structural Relaxation of Water from 170 – 260 K Loni Kringle, Wyatt A. Thornley, Bruce D Kay, Greg Allen Kimmel
Monday, March 15, 2021 10:12AM - 10:24AM Live		A26.00008: Structural and Dynamical Fingerprints of the Anomalous Dielectric Properties of Water Under Confinement Iman Ahmadabadi, Ali Esfandiar, Ali Hassanali, Mohammad Reza Ejtehadi
Monday, March 15, 2021 10:24AM - 10:36AM Live		A26.00009: Dynamics of water and ions confined between charged surfaces Francis Dragulet, Abhay Goyal, Emanuela Del Gado
Monday, March 15, 2021 10:36AM - 10:48AM Live		A26.00010: Hydration dynamics and collection motions in aqueous Cytochrome c Abhishek K, Vinh Q Nguyen
Monday, March 15, 2021 10:48AM - 11:00AM On Demand		A26.00011: Visualization of Vibrations of Protons and Oxygens and Proton Transport in the Melted Ice Lattice of Pure Liquid Water Using Blender Animation Cindy Tianhui Jie, Bin B. Jie, Chihtang Sah

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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 A26: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications I

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