All Stories

  1. Improved Potential Energy Surfaces of Thioanisole and the Effect of Upper Surface Variations on the Product Distribution Upon Photodissociation

    Article • Chemical Physics, June 2018, Elsevier

    Yinan Shu

  2. Dynamics of recombination via conical intersection in a semiconductor nanocrystal

    Article • Chemical Science, January 2018, Royal Society of Chemistry

    Yinan Shu

  3. Dual-Functional Tamm–Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam

    Article • The Journal of Physical Chemistry A, December 2017, American Chemical Society (ACS)

    Yinan Shu

  4. Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?

    Article • Journal of the American Chemical Society, September 2017, American Chemical Society (ACS)

    Yinan Shu

  5. Understanding Nonradiative Recombination through Defect-Induced Conical Intersections

    Article • The Journal of Physical Chemistry Letters, August 2017, American Chemical Society (ACS)

    Yinan Shu

  6. Dual-Functional Tamm–Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections

    Article • The Journal of Physical Chemistry Letters, April 2017, American Chemical Society (ACS)

    Yinan Shu

  7. First-Principles Study of Nonradiative Recombination in Silicon Nanocrystals: The Role of Surface Silanol

    Article • The Journal of Physical Chemistry C, September 2016, American Chemical Society (ACS)

    Yinan Shu

  8. Surface Structure and Silicon Nanocrystal Photoluminescence: The Role of Hypervalent Silyl Groups

    Article • The Journal of Physical Chemistry C, November 2015, American Chemical Society (ACS)

    Yinan Shu

  9. Defect-Induced Conical Intersections Promote Nonradiative Recombination

    Article • Nano Letters, August 2015, American Chemical Society (ACS)

    Yinan Shu

  10. Simulated evolution of fluorophores for light emitting diodes

    Article • The Journal of Chemical Physics, March 2015, American Institute of Physics

    Yinan Shu

  11. Nonradiative Recombination via Conical Intersections Arising at Defects on the Oxidized Silicon Surface

    Article • The Journal of Physical Chemistry C, January 2015, American Chemical Society (ACS)

    Yinan Shu

  12. Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

    Article • The Journal of Chemical Physics, January 2015, American Institute of Physics

    Yinan Shu

  13. Polyatomic Molecules under Intense Femtosecond Laser Irradiation

    Article • The Journal of Physical Chemistry A, November 2014, American Chemical Society (ACS)

    Yinan Shu, Arkaprabha Konar

  14. Do Excited Silicon–Oxygen Double Bonds Emit Light?

    Article • The Journal of Physical Chemistry C, April 2014, American Chemical Society (ACS)

    Yinan Shu

  15. Communication: Non-radiative recombination via conical intersection at a semiconductor defect

    Article • The Journal of Chemical Physics, August 2013, American Institute of Physics

    Yinan Shu

  16. Reducing the propensity for unphysical wavefunction symmetry breaking in multireference calculations of the excited states of semiconductor clusters

    Article • The Journal of Chemical Physics, August 2013, American Institute of Physics

    Yinan Shu