| Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems Y Yao, Y Kanai The Journal of chemical physics 146 (22), 2017 | 92 | 2017 |
| Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power DC Yost, Y Yao, Y Kanai Physical Review B 96 (11), 115134, 2017 | 73 | 2017 |
| Free energy profile of NaCl in water: first-principles molecular dynamics with SCAN and ωB97X-V exchange–correlation functionals Y Yao, Y Kanai Journal of chemical theory and computation 14 (2), 884-893, 2018 | 61 | 2018 |
| Communication: Modeling of concentration dependent water diffusivity in ionic solutions: Role of intermolecular charge transfer Y Yao, ML Berkowitz, Y Kanai The Journal of Chemical Physics 143 (24), 2015 | 56 | 2015 |
| Electronic stopping power in liquid water for protons and α particles from first principles KG Reeves, Y Yao, Y Kanai Physical Review B 94 (4), 041108, 2016 | 54 | 2016 |
| Role of charge transfer in water diffusivity in aqueous ionic solutions Y Yao, Y Kanai, ML Berkowitz The journal of physical chemistry letters 5 (15), 2711-2716, 2014 | 52 | 2014 |
| All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals C Liu, J Kloppenburg, Y Yao, X Ren, H Appel, Y Kanai, V Blum The Journal of Chemical Physics 152 (4), 2020 | 49 | 2020 |
| -Shell Core-Electron Excitations in Electronic Stopping of Protons in Water from First Principles Y Yao, DC Yost, Y Kanai Physical Review Letters 123 (6), 066401, 2019 | 40 | 2019 |
| All-electron periodic implementation with numerical atomic orbital basis functions: Algorithm and benchmarks X Ren, F Merz, H Jiang, Y Yao, M Rampp, H Lederer, V Blum, M Scheffler Physical Review Materials 5 (1), 013807, 2021 | 38 | 2021 |
| Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional Y Yao, Y Kanai The Journal of Chemical Physics 153 (4), 2020 | 35 | 2020 |
| Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation C Shepard, R Zhou, DC Yost, Y Yao, Y Kanai The Journal of Chemical Physics 155 (10), 2021 | 27 | 2021 |
| All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies Y Yao, D Golze, P Rinke, V Blum, Y Kanai Journal of Chemical Theory and Computation 18 (3), 1569-1583, 2022 | 26 | 2022 |
| Propagation of maximally localized Wannier functions in real-time TDDFT DC Yost, Y Yao, Y Kanai The Journal of chemical physics 150 (19), 2019 | 26 | 2019 |
| Nuclear quantum effect and its temperature dependence in liquid water from random phase approximation via artificial neural network Y Yao, Y Kanai The journal of physical chemistry letters 12 (27), 6354-6362, 2021 | 25 | 2021 |
| Electron dynamics in extended systems within real-time time-dependent density-functional theory A Kononov, CW Lee, TP dos Santos, B Robinson, Y Yao, Y Yao, ... MRS communications 12 (6), 1002-1014, 2022 | 19 | 2022 |
| All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework J Hekele, Y Yao, Y Kanai, V Blum, P Kratzer The Journal of Chemical Physics 155 (15), 2021 | 17 | 2021 |
| Large scale quantum chemistry with tensor processing units R Pederson, J Kozlowski, R Song, J Beall, M Ganahl, M Hauru, ... Journal of Chemical Theory and Computation 19 (1), 25-32, 2022 | 16 | 2022 |
| Charge transfer states and carrier generation in 1D organolead iodide semiconductors E Amerling, Y Zhai, BW Larson, Y Yao, B Fluegel, Z Owczarczyk, H Lu, ... Journal of Materials Chemistry A 9 (26), 14977-14990, 2021 | 14 | 2021 |
| First-principles modeling of electronic stopping in complex matter under ion irradiation DC Yost, Y Yao, Y Kanai The Journal of Physical Chemistry Letters 11 (1), 229-237, 2019 | 14 | 2019 |
| Exact constraints and appropriate norms in machine-learned exchange-correlation functionals K Pokharel, JW Furness, Y Yao, V Blum, TJP Irons, AM Teale, J Sun The Journal of Chemical Physics 157 (17), 2022 | 10 | 2022 |
Volker BlumAssociate Professor, MEMS Department - Duke University, Durham, NC在 duke.edu 的电子邮件经过验证
