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 E25: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications II

Focus Live

Show Abstracts

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

Tuesday, March 16, 2021 8:00AM - 8:36AM Live		E25.00001: How Chiroptical Spectroscopy can determine molecular structure Invited Speaker: James Cheeseman
Tuesday, March 16, 2021 8:36AM - 8:48AM Live		E25.00002: Origin Invariant Optical Rotation Tensor in the Length Dipole Gauge without London Atomic Orbitals Marco Caricato
Tuesday, March 16, 2021 8:48AM - 9:00AM Live		E25.00003: Vibrational Spectroscopy of Intermediates and C-H Activation Products of Sequential Zr⁺ Reactions with CH₄ Justine Kozubal, Tristan Heck, Ricardo B. Metz
Tuesday, March 16, 2021 9:00AM - 9:12AM Live		E25.00004: Microwave driven vapor harvesting with common sorbent materials. Suman Nepal, Aida Shahrokhian, Hunter King
Tuesday, March 16, 2021 9:12AM - 9:24AM Live		E25.00005: Water molecule dynamics inside the C₆₀molecular cage. Anna Shugai, Toomas Room, Urmas Nagel, Yasujiro Murata, Salvatore Mamone, Andrea Krachmalnicoff, Malcolm H Levitt, Richard Whitby, Shamim Alom
Tuesday, March 16, 2021 9:24AM - 9:36AM Live		E25.00006: Theory of Ultrafast Low-To-High Spin Crossover in Divalent Iron Systems William Baker, Michel A Van Veenendaal
Tuesday, March 16, 2021 9:36AM - 10:12AM Not Participating		E25.00007: The Virtual Multifrequency Spectrometer: status and perspectives of an ongoing project. Invited Speaker: Vincenzo Barone
Tuesday, March 16, 2021 10:12AM - 10:24AM Live		E25.00008: An automatic differentiation and diagrammatic notation approach for developing analytical gradients and non-adiabatic couplings of molecular systems Chenchen Song, Todd J Martinez, Jeffrey Neaton
Tuesday, March 16, 2021 10:24AM - 10:36AM On Demand		E25.00009: Vibrations of Protons and Oxygens in Liquid Water Modeled by Our Melted Ice Hexagonal Close Packed Lattice Bin B. Jie, Cindy Tianhui Jie, Chihtang Sah
Tuesday, March 16, 2021 10:36AM - 10:48AM Not Participating		E25.00010: Extracting a wave function from experiment: a new approach based on the Coupled Cluster formalism Milaim Kas, Stasis Chuchurka, Andrei Benediktovitch, Tram Do Thi Bich, Christina Brandt, Nina R.G. Rohringer
Tuesday, March 16, 2021 10:48AM - 11:00AM Not Participating		E25.00011: Eigenvalues of Uncorrelated, Density-Difference Matrices and the Interpretation of Delta-Self-Consistent-Field Calculations Joseph Ortiz

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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 E25: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications II

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