| QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ... The Journal of Chemical Physics 152 (17), 174105, 2020 | 119 | 2020 |
| Predicting electronic structure in tricalcium silicate phases with impurities using first-principles K Saritas, C Ataca, JC Grossman The Journal of Physical Chemistry C 119 (9), 5074-5079, 2015 | 41 | 2015 |
| Work function tuning of tin-doped indium oxide electrodes with solution-processed lithium fluoride CW Ow-Yang, J Jia, T Aytun, M Zamboni, A Turak, K Saritas, Y Shigesato Thin Solid Films 559, 58-63, 2014 | 30 | 2014 |
| A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe D Wines, K Saritas, C Ataca The Journal of Chemical Physics 153 (15), 2020 | 27 | 2020 |
| Charge Density and Redox Potential of LiNiO2 Using Ab Initio Diffusion Quantum Monte Carlo K Saritas, ER Fadel, B Kozinsky, JC Grossman J. Phys. Chem. C 124 (11), 5893-5901, 2020 | 25 | 2020 |
| Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies K Saritas, T Mueller, L Wagner, JC Grossman Journal of chemical theory and computation 13 (5), 1943-1951, 2017 | 24 | 2017 |
| Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides K Saritas, JT Krogel, PRC Kent, FA Reboredo Physical Review Materials 2 (8), 085801, 2018 | 23 | 2018 |
| Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study of Mn4+-Doped Phosphors K Saritas, W Ming, MH Du, FA Reboredo The journal of physical chemistry letters 10 (1), 67-74, 2018 | 22 | 2018 |
| Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo K Saritas, JT Krogel, FA Reboredo Physical Review B 98 (15), 155130, 2018 | 22 | 2018 |
| Structural, electronic, and magnetic properties of bulk and epitaxial through diffusion Monte Carlo K Saritas, JT Krogel, S Okamoto, HN Lee, FA Reboredo Physical Review Materials 3 (12), 124414, 2019 | 18 | 2019 |
| Magnetism and piezoelectricity in stable transition metal silicate monolayers K Saritas, N Doudin, EI Altman, S Ismail-Beigi Physical Review Materials 5, 104002, 2021 | 13 | 2021 |
| Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for Dihydroazulene/Vinylheptafulvene Photochromism Using Diffusion Monte Carlo K Saritas, JC Grossman The Journal of Physical Chemistry C 121 (48), 26677-26685, 2017 | 13 | 2017 |
| Large Scale Benchmark of Materials Design Methods K Choudhary, D Wines, K Li, KF Garrity, V Gupta, AH Romero, JT Krogel, ... arXiv preprint arXiv:2306.11688, 2023 | 12 | 2023 |
| Phase Transition Dynamics in a Complex Oxide Heterostructure Q Zhang, G Hu, V Starchenko, G Wan, EM Dufresne, Y Dong, H Liu, ... Physical Review Letters 129 (23), 235701, 2022 | 12 | 2022 |
| A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSxSe1− x D Wines, K Saritas, C Ataca The Journal of Chemical Physics 155 (19), 2021 | 10 | 2021 |
| Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO2 Revisited: A Many-Body Quantum Monte Carlo and DFT+U Study D Wines, K Saritas, C Ataca The Journal of Physical Chemistry C 126 (13), 5813-5821, 2022 | 8 | 2022 |
| Piezoelectric ferromagnetism in two-dimensional materials via materials screening K Saritas, S Ismail-Beigi Physical Review B 106 (13), 134421, 2022 | 7 | 2022 |
| A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2 D Wines, J Tiihonen, K Saritas, JT Krogel, C Ataca The Journal of Physical Chemistry Letters 14 (14), 3553-3560, 2023 | 6 | 2023 |
| JARVIS-Leaderboard: a large scale benchmark of materials design methods K Choudhary, D Wines, K Li, KF Garrity, V Gupta, AH Romero, JT Krogel, ... npj Computational Materials 10 (1), 93, 2024 | 5 | 2024 |
| Experimental and theoretical investigation of the formation of two-dimensional Fe silicate on Pd (111) N Doudin, K Saritas, S Ismail-Beigi, EI Altman Journal of Vacuum Science & Technology A 39 (6), 2021 | 4 | 2021 |
Jaron T. KrogelStaff Scientist, Oak Ridge National Laboratory在 ornl.gov 的电子邮件经过验证
