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

Presentations

• How Chiroptical Spectroscopy can determine molecular structure

  Invited

  March 16, 2021, 9:00 AM – March 16, 2021, 9:36 AM

  Presenters

  • James Cheeseman

    Gaussian, Inc

  Authors

  • James Cheeseman

    Gaussian, Inc

  View abstract →

• Origin Invariant Optical Rotation Tensor in the Length Dipole Gauge without London Atomic Orbitals

  ORAL

  March 16, 2021, 9:36 AM – March 16, 2021, 9:48 AM

  Presenters

  • Marco Caricato

    Chemistry, University of Kansas

  Authors

  • Marco Caricato

    Chemistry, University of Kansas

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• Vibrational Spectroscopy of Intermediates and C-H Activation Products of Sequential Zr⁺ Reactions with CH₄

  ORAL

  March 16, 2021, 9:48 AM – March 16, 2021, 10:00 AM

  Presenters

  • Justine Kozubal

    University of Massachusetts Amherst

  Authors

  • Justine Kozubal

    University of Massachusetts Amherst

  • Tristan Heck

    University of Massachusetts Amherst

  • Ricardo B. Metz

    University of Massachusetts Amherst

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• Microwave driven vapor harvesting with common sorbent materials.

  ORAL

  March 16, 2021, 10:00 AM – March 16, 2021, 10:12 AM

  Presenters

  • Suman Nepal

    Univ of Akron

  Authors

  • Suman Nepal

    Univ of Akron

  • Aida Shahrokhian

    Univ of Akron

  • Hunter King

    Univ of Akron

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• Water molecule dynamics inside the C₆₀molecular cage.

  ORAL

  March 16, 2021, 10:12 AM – March 16, 2021, 10:24 AM

  Presenters

  • Anna Shugai

    National Institute of Chemical Physics and Biophysics

  Authors

  • Anna Shugai

    National Institute of Chemical Physics and Biophysics

  • Toomas Room

    National Institute of Chemical Physics and Biophysics,Tallinn,Estonia, National Institute of Chemical Physics and Biophysics

  • Urmas Nagel

    National Institute of Chemical Physics and Biophysics,Tallinn,Estonia, National Institute of Chemical Physics and Biophysics

  • Yasujiro Murata

    Kyoto university, Institute of chemical research

  • Salvatore Mamone

    Columbia University, Department of Chemistry

  • Andrea Krachmalnicoff

    Southampton University, School of Chemistry

  • Malcolm H Levitt

    School of Chemistry, University of Southampton, Southampton, SO17 1BJ United Kingdom, Southampton University, School of Chemistry

  • Richard Whitby

    School of Chemistry, University of Southampton, Southampton, SO17 1BJ United Kingdom, Southampton University, School of Chemistry

  • Shamim Alom

    Southampton University, School of Chemistry

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• Theory of Ultrafast Low-To-High Spin Crossover in Divalent Iron Systems

  ORAL

  March 16, 2021, 10:24 AM – March 16, 2021, 10:36 AM

  Presenters

  • William Baker

    Northern Illinois University

  Authors

  • William Baker

    Northern Illinois University

  • Michel A Van Veenendaal

    Northern Illinois University

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• The Virtual Multifrequency Spectrometer: status and perspectives of an ongoing project.

  Invited

  March 16, 2021, 10:36 AM – March 16, 2021, 11:12 AM

  Presenters

  • Vincenzo Barone

    Scuola Normale Superiore

  Authors

  • Vincenzo Barone

    Scuola Normale Superiore

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• An automatic differentiation and diagrammatic notation approach for developing analytical gradients and non-adiabatic couplings of molecular systems

  ORAL

  March 16, 2021, 11:12 AM – March 16, 2021, 11:24 AM

  Presenters

  • Chenchen Song

    University of California, Berkeley

  Authors

  • Chenchen Song

    University of California, Berkeley

  • Todd J Martinez

    Chemistry, Stanford University

  • Jeffrey Neaton

    Lawrence Berkeley National Laboratory, Physics, University of California at Berkeley, Physics, University of California, Berkeley, University of California, Berkeley; Lawrence Berkeley National Lab; Kavli Energy NanoScience Institute at Berkeley, Department of Physics, University of California Berkeley, University of California, Berkeley, Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Laboratory, University of California Berkeley

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• Vibrations of Protons and Oxygens in Liquid Water Modeled by Our Melted Ice Hexagonal Close Packed Lattice

  ORAL

  March 16, 2021, 11:24 AM – March 16, 2021, 11:36 AM

  Presenters

  • Bin B. Jie

    CTSA.US, LLC, Florida, USA

  Authors

  • Bin B. Jie

    CTSA.US, LLC, Florida, USA

  • Cindy Tianhui Jie

    2023 Class, Massachusetts Institute of Technology

  • Chihtang Sah

    Department of Physics, Xiamen University, China

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• Extracting a wave function from experiment: a new approach based on the Coupled Cluster formalism

  ORAL

  March 16, 2021, 11:36 AM – March 16, 2021, 11:48 AM

  Presenters

  • Milaim Kas

    University of Hamburg

  Authors

  • Milaim Kas

    University of Hamburg

  • Stasis Chuchurka

    University of Hamburg

  • Andrei Benediktovitch

    DESY

  • Tram Do Thi Bich

    University of Hamburg

  • Christina Brandt

    University of Hamburg

  • Nina R.G. Rohringer

    DESY

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• Eigenvalues of Uncorrelated, Density-Difference Matrices and the Interpretation of Delta-Self-Consistent-Field Calculations

  ORAL

  March 16, 2021, 11:48 AM – March 16, 2021, 12:00 PM

  Presenters

  • Joseph Ortiz

    Auburn University

  Authors

  • Joseph Ortiz

    Auburn University

  View abstract →