| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 19 (20), 6933-6991, 2023 | 149 | 2023 |
| Simulated evolution of fluorophores for light emitting diodes Y Shu, BG Levine The Journal of chemical physics 142 (10), 2015 | 94 | 2015 |
| Defect-induced conical intersections promote nonradiative recombination Y Shu, BS Fales, BG Levine Nano letters 15 (9), 6247-6253, 2015 | 67 | 2015 |
| Diabatic states of molecules Y Shu, Z Varga, S Kanchanakungwankul, L Zhang, DG Truhlar The Journal of Physical Chemistry A 126 (7), 992-1018, 2022 | 64 | 2022 |
| Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states Y Shu, EG Hohenstein, BG Levine The Journal of chemical physics 142 (2), 2015 | 60 | 2015 |
| CAS without SCF—Why to use CASCI and where to get the orbitals BG Levine, AS Durden, MP Esch, F Liang, Y Shu The Journal of Chemical Physics 154 (9), 2021 | 57 | 2021 |
| SHARC3. 0: Surface Hopping Including Arbitrary Couplings–Program Package for Non-Adiabatic Dynamics, 2023 S Mai, D Avagliano, M Heindl, P Marquetand, M Menger, M Oppel, ... There is no corresponding record for this reference, 2023 | 54 | 2023 |
| Diabatization by machine intelligence Y Shu, DG Truhlar Journal of Chemical Theory and Computation 16 (10), 6456-6464, 2020 | 46 | 2020 |
| Nonadiabatic dynamics algorithms with only potential energies and gradients: Curvature-driven coherent switching with decay of mixing and curvature-driven trajectory surface … Y Shu, L Zhang, X Chen, S Sun, Y Huang, DG Truhlar Journal of Chemical Theory and Computation 18 (3), 1320-1328, 2022 | 45 | 2022 |
| Conical Intersections at the Nanoscale: Molecular Ideas for Materials BG Levine, MP Esch, BS Fales, DT Hardwick, WT Peng, Y Shu Annual Reviews of Physical Chemistry 70, 2019 | 42 | 2019 |
| Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene? Y Shu, DG Truhlar Journal of the American Chemical Society 139 (39), 13770-13778, 2017 | 41 | 2017 |
| Dual-Functional Tamm–Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections Y Shu, KA Parker, DG Truhlar The Journal of Physical Chemistry Letters, 2017 | 40 | 2017 |
| Polyatomic molecules under intense femtosecond laser irradiation A Konar, Y Shu, VV Lozovoy, JE Jackson, BG Levine, M Dantus The Journal of Physical Chemistry A 118 (49), 11433-11450, 2014 | 37 | 2014 |
| Decoherence and its role in electronically nonadiabatic dynamics Y Shu, DG Truhlar Journal of Chemical Theory and Computation 19 (2), 380-395, 2023 | 35 | 2023 |
| Understanding nonradiative recombination through defect-induced conical intersections Y Shu, BS Fales, WT Peng, BG Levine The Journal of Physical Chemistry Letters 8 (17), 4091-4099, 2017 | 35 | 2017 |
| Do excited silicon–oxygen double bonds emit light? Y Shu, BG Levine The Journal of Physical Chemistry C 118 (14), 7669-7677, 2014 | 35 | 2014 |
| Conservation of angular momentum in direct nonadiabatic dynamics Y Shu, L Zhang, Z Varga, KA Parker, S Kanchanakungwankul, S Sun, ... The Journal of Physical Chemistry Letters 11 (3), 1135-1140, 2020 | 33 | 2020 |
| Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors BS Fales, Y Shu, BG Levine, EG Hohenstein The Journal of chemical physics 147 (9), 2017 | 33 | 2017 |
| Surface structure and silicon nanocrystal photoluminescence: the role of hypervalent silyl groups Y Shu, UR Kortshagen, BG Levine, RJ Anthony The Journal of Physical Chemistry C 119 (47), 26683-26691, 2015 | 33 | 2015 |
| Permutationally restrained diabatization by machine intelligence Y Shu, Z Varga, AG Sampaio de Oliveira-Filho, DG Truhlar Journal of Chemical Theory and Computation 17 (2), 1106-1116, 2021 | 32 | 2021 |
Donald TruhlarUniversity of MinnesotaEmail được xác minh tại umn.edu