| Nature of ground and electronic excited states of higher acenes Y Yang, ER Davidson, W Yang Proceedings of the National Academy of Sciences 113 (35), E5098-E5107, 2016 | 186 | 2016 |
| Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries KR Brorsen, Y Yang, S Hammes-Schiffer The Journal of Physical Chemistry Letters 8 (15), 3488-3493, 2017 | 117 | 2017 |
| Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation H van Aggelen, Y Yang, W Yang Physical Review A—Atomic, Molecular, and Optical Physics 88 (3), 030501, 2013 | 113 | 2013 |
| Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities Y Yang, KR Brorsen, T Culpitt, MV Pak, S Hammes-Schiffer The Journal of Chemical Physics 147 (11), 114113, 2017 | 111 | 2017 |
| Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated? KR Brorsen, Y Yang, MV Pak, S Hammes-Schiffer The Journal of Physical Chemistry Letters 8 (9), 2076-2081, 2017 | 97 | 2017 |
| Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation Y Yang, H van Aggelen, W Yang The Journal of chemical physics 139 (22), 224105, 2013 | 77 | 2013 |
| Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies Y Yang, T Culpitt, S Hammes-Schiffer The journal of physical chemistry letters 9 (7), 1765-1770, 2018 | 64 | 2018 |
| Excitation Energies from Particle-Particle Random Phase Approximation: Davidson Algorithm and Benchmark Studies Y Yang, D Peng, J Lu, W Yang The Journal of Chemical Physics 141 (12), 124104, 2014 | 57 | 2014 |
| Benchmark tests and spin adaptation for the particle-particle random phase approximation Y Yang, H van Aggelen, SN Steinmann, D Peng, W Yang The Journal of chemical physics 139 (17), 174110, 2013 | 56 | 2013 |
| Singlet–triplet energy gaps for diradicals from particle–particle random phase approximation Y Yang, D Peng, ER Davidson, W Yang The Journal of Physical Chemistry A 119 (20), 4923-4932, 2015 | 52 | 2015 |
| Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation H van Aggelen, Y Yang, W Yang The Journal of Chemical Physics 140 (18), 18A511, 2014 | 51 | 2014 |
| 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 Peng, KC Tang, K McLoughlin, Y Yang, D Forgach, RJ Sension The Journal of Physical Chemistry B 114 (38), 12398-12405, 2010 | 50 | 2010 |
| Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium Z Tao, Y Yang, S Hammes-Schiffer The Journal of Chemical Physics 151 (12), 124102, 2019 | 47 | 2019 |
| Linear-response time-dependent density-functional theory with pairing fields D Peng, H van Aggelen, Y Yang, W Yang The Journal of Chemical Physics 140 (18), 18A522, 2014 | 43 | 2014 |
| Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects X Xu, Y Yang The Journal of Chemical Physics 152 (8), 084107, 2020 | 39 | 2020 |
| Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations Y Yang, L Shen, D Zhang, W Yang The journal of physical chemistry letters 7 (13), 2407-2411, 2016 | 37 | 2016 |
| Enhancing the applicability of multicomponent time-dependent density functional theory T Culpitt, Y Yang, F Pavošević, Z Tao, S Hammes-Schiffer The Journal of chemical physics 150 (20), 201101, 2019 | 36 | 2019 |
| Molecular Vibrational Frequencies within the Nuclear–Electronic Orbital Framework Y Yang, PE Schneider, T Culpitt, F Pavošević, S Hammes-Schiffer The journal of physical chemistry letters 10 (6), 1167-1172, 2019 | 33 | 2019 |
| Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory X Xu, Y Yang The Journal of Chemical Physics 153 (7), 074106, 2020 | 31 | 2020 |
| Molecular Dynamics with Constrained Nuclear Electronic Orbital Density Functional Theory: Accurate Vibrational Spectra from Efficient Incorporation of Nuclear Quantum Effects X Xu, Z Chen, Y Yang Journal of the American Chemical Society 144 (9), 4039-4046, 2022 | 29 | 2022 |
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityPreverjeni e-poštni naslov na duke.edu
