| On electrolyte-dependent formation of solid electrolyte interphase film in lithium-ion batteries: strong sensitivity to small structural difference of electrolyte molecules N Takenaka, Y Suzuki, H Sakai, M Nagaoka The Journal of Physical Chemistry C 118 (20), 10874-10882, 2014 | 143 | 2014 |
| A computational chemical insight into microscopic additive effect on solid electrolyte interphase film formation in sodium-ion batteries: Suppression of unstable film growth by … N Takenaka, H Sakai, Y Suzuki, P Uppula, M Nagaoka The Journal of Physical Chemistry C 119 (32), 18046-18055, 2015 | 95 | 2015 |
| Concentration effect of fluoroethylene carbonate on the formation of solid electrolyte interphase layer in sodium-ion batteries A Bouibes, N Takenaka, T Fujie, K Kubota, S Komaba, M Nagaoka ACS applied materials & interfaces 10 (34), 28525-28532, 2018 | 75 | 2018 |
| Electrode potential influences the reversibility of lithium-metal anodes S Ko, T Obukata, T Shimada, N Takenaka, M Nakayama, A Yamada, ... Nature Energy 7 (12), 1217-1224, 2022 | 73 | 2022 |
| Frontiers in theoretical analysis of solid electrolyte interphase formation mechanism N Takenaka, A Bouibes, Y Yamada, M Nagaoka, A Yamada Advanced Materials 33 (37), 2100574, 2021 | 72 | 2021 |
| The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water N Takenaka, Y Kitamura, Y Koyano, M Nagaoka Chemical Physics Letters 524, 56-61, 2012 | 63 | 2012 |
| Additive effect of fluoroethylene and difluoroethylene carbonates for the solid electrolyte interphase film formation in sodium-ion batteries: a quantum chemical study U Purushotham, N Takenaka, M Nagaoka RSC advances 6 (69), 65232-65242, 2016 | 53 | 2016 |
| First-principles study on the peculiar water environment in a hydrate-melt electrolyte K Miyazaki, N Takenaka, E Watanabe, S Iizuka, Y Yamada, Y Tateyama, ... The Journal of Physical Chemistry Letters 10 (20), 6301-6305, 2019 | 51 | 2019 |
| A hybrid MC/MD reaction method with rare event-driving mechanism: Atomistic realization of 2-chlorobutane racemization process in DMF solution M Nagaoka, Y Suzuki, T Okamoto, N Takenaka Chemical Physics Letters 583, 80-86, 2013 | 48 | 2013 |
| Microscopic formation mechanism of solid electrolyte interphase film in lithium-ion batteries with highly concentrated electrolyte N Takenaka, T Fujie, A Bouibes, Y Yamada, A Yamada, M Nagaoka The Journal of Physical Chemistry C 122 (5), 2564-2571, 2018 | 42 | 2018 |
| Rational electrolyte design to form inorganic–polymeric interphase on silicon-based anodes S Yang, Y Zhang, Z Li, N Takenaka, Y Liu, H Zou, W Chen, M Du, ... ACS Energy Letters 6 (5), 1811-1820, 2021 | 38 | 2021 |
| Relationship between electric double-layer structure of MXene electrode and its surface functional groups T Shimada, N Takenaka, Y Ando, M Otani, M Okubo, A Yamada Chemistry of Materials 34 (5), 2069-2075, 2022 | 29 | 2022 |
| Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous … N Takenaka, Y Kitamura, Y Koyano, T Asada, M Nagaoka Theoretical Chemistry Accounts 130, 215-226, 2011 | 28 | 2011 |
| Impact of anion asymmetry on local structure and supercooling behavior of water-in-salt electrolytes D Reber, N Takenaka, RS Kuhnel, A Yamada, C Battaglia The journal of physical chemistry letters 11 (12), 4720-4725, 2020 | 26 | 2020 |
| Kinetic square scheme in oxygen-redox battery electrodes K Kawai, XM Shi, N Takenaka, J Jang, BM de Boisse, A Tsuchimoto, ... Energy & Environmental Science 15 (6), 2591-2600, 2022 | 25 | 2022 |
| An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical … N Takenaka, Y Kitamura, Y Koyano, M Nagaoka The Journal of Chemical Physics 137 (2), 2012 | 25 | 2012 |
| Red Moon methodology compatible with quantum mechanics/molecular mechanics framework: Application to solid electrolyte interphase film formation in lithium-ion battery system T Fujie, N Takenaka, Y Suzuki, M Nagaoka The Journal of Chemical Physics 149 (4), 2018 | 22 | 2018 |
| On the Importance of Lennard–Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous … Y Koyano, N Takenaka, Y Nakagawa, M Nagaoka Bulletin of the Chemical Society of Japan 83 (5), 486-494, 2010 | 19 | 2010 |
| Impact of cis-versus trans-configuration of butylene carbonate electrolyte on microscopic solid electrolyte interphase formation processes in lithium-ion batteries K Miyazaki, N Takenaka, T Fujie, E Watanabe, Y Yamada, A Yamada, ... ACS applied materials & interfaces 11 (17), 15623-15629, 2019 | 18 | 2019 |
| Development of advanced electrolytes in Na-ion batteries: application of the Red Moon method for molecular structure design of the SEI layer A Bouibes, N Takenaka, K Kubota, S Komaba, M Nagaoka RSC advances 12 (2), 971-984, 2022 | 16 | 2022 |
Atsuo YamadaThe University of TokyoVerified email at chemsys.t.u-tokyo.ac.jp
