UNIVERISTY of WISCONSIN-MADISON

Department of Chemistry

College of Letters & Science
Xu X, Yang Y. Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects. Journal of Chemical Physics. 2020;152.
Xu X, Yang Y. Full-quantum descriptions of molecular systems from constrained nuclear-electronic orbital density functional theory. Journal of Chemical Physics. 2020;153:074106.
Yang Y, Schneider PE, Culpitt T, Pavošević F, Hammes-Schiffer S. Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework. Journal of Physical Chemistry Letters. 2019;10:1167-1172.
Culpitt T, Yang Y, Schneider PE, Pavošević F, Hammes-Schiffer S. Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework. Journal of Chemical Theory and Computation. 2019;15:6840-6849.
Tao Z, Yang Y, Hammes-Schiffer S. Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium. Journal of Chemical Physics. 2019;151.
Culpitt T, Yang Y, Pavošević F, Tao Z, Hammes-Schiffer S. Enhancing the applicability of multicomponent time-dependent density functional theory. Journal of Chemical Physics. 2019;150.
Sutton C, Yang Y, Zhang D, Yang W. Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems. Journal of Physical Chemistry Letters. 2018;9:4029-4036.
Yang Y, Culpitt T, Hammes-Schiffer S. Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies. Journal of Physical Chemistry Letters. 2018;9:1765-1770.
Yang Y, Culpitt T, Tao Z, Hammes-Schiffer S. Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory. Journal of Chemical Physics. 2018;149.
Brorsen KR, Yang Y, Hammes-Schiffer S. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries. Journal of Physical Chemistry Letters. 2017;8:3488-3493.
Brorsen KR, Yang Y, Pak MV, Hammes-Schiffer S. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?. Journal of Physical Chemistry Letters. 2017;8:2076-2081.
Chen Z, Zhang D, Jin Y, Yang Y, Su NQ, Yang W. Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States. Journal of Physical Chemistry Letters. 2017;8:4479-4485.
Jin Y, Yang Y, Zhang D, Peng D, Yang W. Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials. Journal of Chemical Physics. 2017;147.
Yang Y, Brorsen KR, Culpitt T, Pak MV, Hammes-Schiffer S. Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities. Journal of Chemical Physics. 2017;147.
Yang Y, Dominguez A, Zhang D, Lutsker V, Niehaus TA, Frauenheim T, et al.. Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems. The Journal of Chemical Physics. 2017;146:124104.
Yang Y, Burke K, Yang W. Accurate atomic quantum defects from particle-particle random phase approximation. Molecular Physics. 2016;114:1189-1198.
Yang Y, Davidson ER, Yang W. Nature of ground and electronic excited states of higher acenes. Proceedings of the National Academy of Sciences of the United States of America. 2016;113:E5098-E5107.
Yang Y, Shen L, Zhang D, Yang W. Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations. Journal of Physical Chemistry Letters. 2016;7:2407-2411.
Yang Y, Peng D, Davidson ER, Yang W. Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation. Journal of Physical Chemistry A. 2015;119:4923-4932.
Peng D, Van Aggelen H, Yang Y, Yang W. Linear-response time-dependent density-functional theory with pairing fields. Journal of Chemical Physics. 2014;140.
Peng D, Yang Y, Zhang P, Yang W. Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations. Journal of Chemical Physics. 2014;141.
Shenvi N, Van Aggelen H, Yang Y, Yang W. Tensor hypercontracted ppRPA: Reducing the cost of the particle-particle random phase approximation from O (r6) to O (r4). Journal of Chemical Physics. 2014;141.
Van Aggelen H, Yang Y, Yang W. Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation. Journal of Chemical Physics. 2014;140.
Yang Y, Peng D, Lu J, Yang W. Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies. Journal of Chemical Physics. 2014;141.
Shenvi N, Van Aggelen H, Yang Y, Yang W, Schwerdtfeger C, Mazziotti D. The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with O(r4) scaling. Journal of Chemical Physics. 2013;139.
Van Aggelen H, Yang Y, Yang W. Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation. Physical Review A - Atomic, Molecular, and Optical Physics. 2013;88.
Yang Y, Van Aggelen H, Steinmann SN, Peng D, Yang W. Benchmark tests and spin adaptation for the particle-particle random phase approximation. Journal of Chemical Physics. 2013;139.
Yang Y, Van Aggelen H, Yang W. Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation. Journal of Chemical Physics. 2013;139.
Zhang Y, Yang Y, Jiang H. 3d-4f magnetic interaction with density functional theory plus U approach: Local coulomb correlation and exchange pathways. Journal of Physical Chemistry A. 2013;117:13194-13204.
Peng J, Tang KC, McLoughlin K, Yang Y, Forgach D, Sension RJ. 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. Journal of Physical Chemistry B. 2010;114:12398-12405.