| 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 | 117 | 2023 |
| Simulated evolution of fluorophores for light emitting diodes Y Shu, BG Levine The Journal of chemical physics 142 (10), 2015 | 92 | 2015 |
| Defect-induced conical intersections promote nonradiative recombination Y Shu, BS Fales, BG Levine Nano letters 15 (9), 6247-6253, 2015 | 66 | 2015 |
| 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 | 61 | 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 | 59 | 2022 |
| 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 | 51 | 2021 |
| Diabatization by machine intelligence Y Shu, DG Truhlar Journal of Chemical Theory and Computation 16 (10), 6456-6464, 2020 | 42 | 2020 |
| 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 |
| 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 | 39 | 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 | 39 | 2019 |
| 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 | 38 | 2014 |
| 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 | 37 | 2017 |
| 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 | 34 | 2017 |
| Do excited silicon–oxygen double bonds emit light? Y Shu, BG Levine The Journal of Physical Chemistry C 118 (14), 7669-7677, 2014 | 34 | 2014 |
| 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 | 32 | 2015 |
| Decoherence and its role in electronically nonadiabatic dynamics Y Shu, DG Truhlar Journal of Chemical Theory and Computation 19 (2), 380-395, 2023 | 30 | 2023 |
| Dynamics of recombination via conical intersection in a semiconductor nanocrystal WT Peng, BS Fales, Y Shu, BG Levine Chemical Science 9 (3), 681-687, 2018 | 30 | 2018 |
| Communication: Non-radiative recombination via conical intersection at a semiconductor defect Y Shu, BG Levine The Journal of Chemical Physics 139 (8), 2013 | 30 | 2013 |
| Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen Y Shu, J Kryven, AG Sampaio de Oliveira-Filho, L Zhang, GL Song, SL Li, ... The Journal of Chemical Physics 151 (10), 2019 | 29 | 2019 |
Donald TruhlarUniversity of MinnesotaEmail verificata su umn.edu