2019

  1. Yang Yang, Patrick E. Schneider, Tanner Culpitt, Fabijan Pavošević, and Sharon Hammes-Schiffer*, “Molecular Vibrational Frequencies within the Nuclear–Electronic Orbital Framework” J. Phys. Chem. Lett. 10, 1167(2019) [PDF] (Equal Contribution)
  2.  

    2018

  3. Yang Yang, Tanner Culpitt, Zhen Tao, and Sharon Hammes-Schiffer*, “Stability Conditions and Local Minima in Multicomponent Hartree-Fock and Density Functional Theory” J. Chem. Phys. 149, 084105 (2018) [PDF] (Equal Contribution)
  4.  

  5. Christopher Sutton, Yang Yang, Du Zhang, and Weitao Yang*, “Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems” J. Phys. Chem. Lett. 9, 4029 (2018) [PDF]
  6.  

  7. Yang Yang, Tanner Culpitt, and Sharon Hammes-Schiffer*, “Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies” J. Phys. Chem. Lett. 9, 1765 (2018) [PDF] (Equal Contribution)
  8. 2017

  9. Ye Jin, Yang Yang, Du Zhang, Degao Peng, and Weitao Yang*, “Excitation Energies from Particle-Particle Random Phase Approximation with Accurate Optimized Effective Potentials” J. Chem. Phys. 147, 134105 (2017) [PDF]
  10.  

  11. Zehua Chen, Du Zhang, Ye Jin, Yang Yang, Neil Qiang Su, and Weitao Yang*, “Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States” J. Phys. Chem. Lett. 8, 4479 (2017) [PDF]
  12.  

  13. Kurt R. Brorsen, Yang Yang, and Sharon Hammes-Schiffer*, “Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries” J. Phys. Chem. Lett. 8, 3488 (2017) [PDF]
  14.  

  15. Yang Yang, Kurt R. Brorsen, Tanner Culpitt, Michael V. Pak, and Sharon Hammes-Schiffer*, “Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities” J. Chem. Phys. 147, 114113 (2017) [PDF]
  16.  

  17. Kurt R. Brorsen, Yang Yang, Michael V. Pak, and Sharon Hammes-Schiffer*, “Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?” J. Phys. Chem. Lett. 8, 2076 (2017) [PDF]
  18.  

  19. Yang Yang, Adriel Dominguez, Du Zhang, Vitalij Lutsker, Thomas A Niehaus, Thomas Frauenheim, and Weitao Yang*, “Charge Transfer Excitations from Particle-Particle Random Phase Approximation—Opportunities and Challenges Arising from Two-Electron Deficient Systems” J. Chem. Phys. 146, 124104 (2017) [PDF]
  20. 2016

  21. Yang Yang, Ernest Davidson*, and Weitao Yang*, “Nature of Ground and Electronic Excited States of Higher Acenes” Proc. Natl. Acad. Sci. 13, E5098 (2016) [PDF]
  22.  

  23. Yang Yang, Lin Shen, Du Zhang, and Weitao Yang*, “Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations” J. Phys. Chem. Lett. 7, 2407 (2016) [PDF]
  24. 2015

  25. Yang Yang*, Kieron Burke*, and Weitao Yang*, “Accurate Atomic Quantum Defects from Particle–Particle Random Phase Approximation” Mol. Phys. 114, 1189 (2016) [PDF]
  26.  

  27. Yang Yang, Ernest R Davidson, and Weitao Yang*, “Singlet-Triplet Energy Gaps for Diradicals from Particle-Particle Random Phase Approximation” J. Phys. Chem. A 119, 4923 (2015) [PDF]
  28. 2014

  29. Degao Peng, Yang Yang, Peng Zhang, and Weitao Yang*, “Restricted Second Random Phase Approximations and Tamm-Dancoff Approximations for Electronic Excitation Energy Calculations” J. Chem. Phys. 141, 214102 (2014) [PDF]
  30.  

  31. Helen van Aggelen, Yang Yang, and Weitao Yang*, “Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random Phase Approximation” J. Chem. Phys.140, 18A511 (2014) [PDF]
  32.  

  33. Degao Peng, Helen van Aggelen, Yang Yang, and Weitao Yang*, “Linear-Response Time-Dependent Density-Functional Theory with Pairing Fields” J. Chem. Phys. 140, 18A522 (2014) [PDF]
  34.  

  35. Neil Shenvi, Helen van Aggelen, Yang Yang, and Weitao Yang, “Tensor Hypercontracted ppRPA: Reducing the Cost of the Particle-Particle Random Phase Approximation from O(r6) to O(r4)” J. Chem. Phys. 141, 024119 (2014) [PDF]
  36.  

  37. Yang Yang, Degao Peng, Jianfeng Lu, and Weitao Yang*, “Excitation Energies from Particle-Particle Random Phase Approximation: Davidson Algorithm and Benchmark Studies” J. Chem. Phys. 141, 124104 (2014) [PDF]
  38. 2013

  39. Yang Yang, Helen van Aggelen, and Weitao Yang*, “Double, Rydberg and Charge Transfer Excitations from Pairing Matrix Fluctuation and Particle-Particle Random Phase Approximation”J. Chem. Phys. 139, 224105 (2013) [PDF]
  40.  

  41. Yachao Zhang, Yang Yang and Hong Jiang*, “3d–4f Magnetic Interaction with Density Functional Theory Plus U Approach: Local Coulomb Correlation and Exchange Pathways” J. Phys. Chem. A 117, 13194 (2013) [PDF]
  42.  

  43. Yang Yang, Helen van Aggelen*, Stephan N. Steinmann, Degao Peng, and Weitao Yang*, “Benchmark Tests and Spin Adaptation for the Particle-Particle Random Phase Approximation” J. Chem. Phys. 139, 174110 (2013) [PDF]
  44.  

  45. Neil Shenvi, Helen van Aggelen, Yang Yang, Weitao Yang, Christine Schwerdtfeger, and David Mazziotti, “The Tensor Hypercontracted Parametric Reduced Density Matrix Algorithm: Coupled-Cluster Accuracy with O(r4) Scaling” J. Chem. Phys.139, 054110 (2013) [PDF]
  46.  

  47. Helen van Aggelen, Yang Yang, and Weitao Yang*, “Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random Phase Approximation” Phys. Rev. A 88, 030501 (2013) [PDF]
  48. 2010

  49. Jian Peng, Kuo-Chun Tang, Kaitlin McLoughlin, Yang Yang, Danika Forgach, and Roseanne J. Sension*, “Ultrafast Excited-State Dynamics and Photolysis in Base-Off B12 Coenzymes and Analogues: Absence of the trans-Nitrogenous Ligand Opens a Channel for Rapid Nonradiative Decay.” J. Phy. Chem. B 114, 12398 (2010) [PDF]