| Organic Dicarboxylate Negative Electrode Materials with Remarkably Small Strain for High‐Voltage Bipolar Batteries N Ogihara, T Yasuda, Y Kishida, T Ohsuna, K Miyamoto, N Ohba Angewandte Chemie International Edition 53 (43), 11467-11472, 2014 | 178 | 2014 |
| Embedded mean-field theory ME Fornace*, J Lee*, K Miyamoto*, FR Manby, TF Miller, ... Journal of Chemical Theory and Computation 11, 568, 2015 | 118 | 2015 |
| Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory H Nakai, M Hoshino, K Miyamoto, S Hyodo The Journal of chemical physics 122 (16), 2005 | 81 | 2005 |
| entos: A quantum molecular simulation package F Manby, T Miller, P Bygrave, F Ding, T Dresselhaus, F Batista-Romero, ... | 40 | 2019 |
| Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Contribution of the first-order rovibration coupling K Miyamoto, M Hoshino, H Nakai Journal of chemical theory and computation 2 (6), 1544-1550, 2006 | 31 | 2006 |
| Isotope effect in dihydrogen-bonded systems: application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory H Nakai, Y Ikabata, Y Tsukamoto, Y Imamura, K Miyamoto, M Hoshino Molecular Physics 105 (19-22), 2649-2657, 2007 | 28 | 2007 |
| Non-Born–Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method K Sodeyama, K Miyamoto, H Nakai Chemical physics letters 421 (1-3), 72-76, 2006 | 28 | 2006 |
| Water Facilitated Electrochemical Reduction of CO2 on Cobalt-Porphyrin Catalysts K Miyamoto, R Asahi The Journal of Physical Chemistry C 123 (15), 9944-9948, 2019 | 27 | 2019 |
| Fock-matrix corrections in density functional theory and use in embedded mean-field theory K Miyamoto, TF Miller III, FR Manby Journal of Chemical Theory and Computation 12 (12), 5811-5822, 2016 | 27 | 2016 |
| 3D-microbattery architectural design optimization using automatic geometry generator and transmission-line model K Miyamoto, T Sasaki, T Nishi, Y Itou, K Takechi Iscience 23 (7), 2020 | 18 | 2020 |
| Three-dimensional microbattery design via an automatic geometry generator and machine-learning-based performance simulator K Miyamoto, S Broderick, K Rajan Cell Reports Physical Science 2 (7), 2021 | 11 | 2021 |
| Reply to “Comment on ‘Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory’”[J. Chem. Phys. 123, 237101 (2005)] H Nakai, M Hoshino, K Miyamoto, S Hyodo The Journal of Chemical Physics 123 (23), 237102, 2005 | 11 | 2005 |
| Density-based errors in mixed-basis mean-field electronic structure, with implications for embedding and QM/MM methods SJR Lee, K Miyamoto, F Ding, FR Manby, TF Miller III Chemical Physics Letters 683, 375-382, 2017 | 7 | 2017 |
| Data-driven optimization of 3D battery design K Miyamoto, SR Broderick, K Rajan Journal of Power Sources 536, 231473, 2022 | 4 | 2022 |
| Accurate predictive model of band gap with selected important features based on explainable machine learning J Lee, K Miyamoto arXiv preprint arXiv:2503.04492, 2025 | 1 | 2025 |
| Tailor-Made Design of Three-Dimensional Batteries Using a Simple, Accurate Geometry Optimization Scheme K Miyamoto ACS Physical Chemistry Au 4 (5), 546-554, 2024 | 1 | 2024 |
| Atomistic Analysis of Electrolytes: Redox Potentials and Electrochemical Reactions in a Lithium-Ion Battery K Miyamoto Multiscale Simulations for Electrochemical Devices, 25-55, 2020 | 1 | 2020 |
| Optimization of 3D Microbatteries Using Electrochemistry-Based Regression Models K Miyamoto Electrochemical Society Meeting Abstracts 248, 33-33, 2025 | | 2025 |
| Optimization of 3D Battery Geometries Using a Combination of Accurate Energy Prediction Models and Automatic Geometry Generator K Miyamoto Electrochemical Society Meeting Abstracts prime2024, 367-367, 2024 | | 2024 |
| Battery design in multiple dimensions K Miyamoto US Patent 11,728,549, 2023 | | 2023 |
Thomas MillerCalifornia Institute of TechnologyVerified email at caltech.edu
