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

Presentations

• How Chiroptical Spectroscopy can determine molecular structure

  Invited

  March 16, 2021, 8:00 AM – March 16, 2021, 8:36 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, 8:36 AM – March 16, 2021, 8:48 AM

  Presenters

  • Marco Caricato

    • Chemistry, University of Kansas

  Authors

  • Marco Caricato

    • Chemistry, University of Kansas

  View abstract →

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

  ORAL

  March 16, 2021, 8:48 AM – March 16, 2021, 9:00 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

  View abstract →

• Microwave driven vapor harvesting with common sorbent materials.

  ORAL

  March 16, 2021, 9:00 AM – March 16, 2021, 9:12 AM

  Presenters

  • Suman Nepal

    • Univ of Akron

  Authors

  • Suman Nepal

    • Univ of Akron

  • Aida Shahrokhian

    • Univ of Akron

  • Hunter King

    • Univ of Akron

  View abstract →

• Water molecule dynamics inside the C₆₀molecular cage.

  ORAL

  March 16, 2021, 9:12 AM – March 16, 2021, 9:24 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

  View abstract →

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

  ORAL

  March 16, 2021, 9:24 AM – March 16, 2021, 9:36 AM

  Presenters

  • William Baker

    • Northern Illinois University

  Authors

  • William Baker

    • Northern Illinois University

  • Michel A Van Veenendaal

    • Northern Illinois University

  View abstract →

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

  Invited

  March 16, 2021, 9:36 AM – March 16, 2021, 10:12 AM

  Presenters

  • Vincenzo Barone

    • Scuola Normale Superiore

  Authors

  • Vincenzo Barone

    • Scuola Normale Superiore

  View abstract →

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

  ORAL

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

  View abstract →

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

  ORAL

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

  View abstract →

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

  ORAL

  March 16, 2021, 10:36 AM – March 16, 2021, 10:48 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

  View abstract →

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

  ORAL

  March 16, 2021, 10:48 AM – March 16, 2021, 11:00 AM

  Presenters

  • Joseph Ortiz

    • Auburn University

  Authors

  • Joseph Ortiz

    • Auburn University

  View abstract →