| Nanochannel‐Promoted Polymerization of Substituted Acetylenes in Porous Coordination Polymers T Uemura, R Kitaura, Y Ohta, M Nagaoka, S Kitagawa Angewandte Chemie 118 (25), 4218-4222, 2006 | 280 | 2006 |
| Unveiling thermal transitions of polymers in subnanometre pores T Uemura, N Yanai, S Watanabe, H Tanaka, R Numaguchi, MT Miyahara, ... Nature communications 1 (1), 1-8, 2010 | 232 | 2010 |
| Slippage of initial conditions for the Redfield master equation P Gaspard, M Nagaoka The Journal of chemical physics 111 (13), 5668-5675, 1999 | 183 | 1999 |
| 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 |
| Conformation and molecular dynamics of single polystyrene chain confined in coordination nanospace T Uemura, S Horike, K Kitagawa, M Mizuno, K Endo, S Bracco, A Comotti, ... Journal of the American Chemical Society 130 (21), 6781-6788, 2008 | 134 | 2008 |
| Non-markovian stochastic Schrödinger equation P Gaspard, M Nagaoka The Journal of chemical physics 111 (13), 5676-5690, 1999 | 134 | 1999 |
| Transition‐state optimization on free energy surface: Toward solution chemical reaction ergodography N Okuyama‐Yoshida, M Nagaoka, T Yamabe International journal of quantum chemistry 70 (1), 95-103, 1998 | 115 | 1998 |
| Structure optimization via free energy gradient method: Application to glycine zwitterion in aqueous solution N Okuyama-Yoshida, K Kataoka, M Nagaoka, T Yamabe The Journal of Chemical Physics 113 (9), 3519-3524, 2000 | 105 | 2000 |
| 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 |
| Binding energy of the impurity level in the superlattice K Tanaka, M Nagaoka, T Yamabe Physical Review B 28 (12), 7068, 1983 | 95 | 1983 |
| Origin of the transition state on the free energy surface: Intramolecular proton transfer reaction of glycine in aqueous solution M Nagaoka, N Okuyama-Yoshida, T Yamabe The Journal of Physical Chemistry A 102 (42), 8202-8208, 1998 | 93 | 1998 |
| Transition-state optimization by the free energy gradient method: Application to aqueous-phase Menshutkin reaction between ammonia and methyl chloride H Hirao, Y Nagae, M Nagaoka Chemical physics letters 348 (3-4), 350-356, 2001 | 87 | 2001 |
| 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 |
| 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 formation mechanism of molecular hydrogen on icy mantles of interstellar dust J Takahashi, K Masuda, M Nagaoka Monthly Notices of the Royal Astronomical Society 306 (1), 22-30, 1999 | 69 | 1999 |
| Sequence-regulated copolymerization based on periodic covalent positioning of monomers along one-dimensional nanochannels S Mochizuki, N Ogiwara, M Takayanagi, M Nagaoka, S Kitagawa, ... Nature communications 9 (1), 1-6, 2018 | 64 | 2018 |
| 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 |
| Slowdown of water diffusion around protein in aqueous solution with ectoine I Yu, M Nagaoka Chemical physics letters 388 (4-6), 316-321, 2004 | 61 | 2004 |
| Microscopic understanding of preferential exclusion of compatible solute ectoine: direct interaction and hydration alteration I Yu, Y Jindo, M Nagaoka The Journal of Physical Chemistry B 111 (34), 10231-10238, 2007 | 59 | 2007 |
| Ferryl–Oxo species produced from fenton’s reagent via a two-step pathway: minimum free-energy path analysis N Yamamoto, N Koga, M Nagaoka The Journal of Physical Chemistry B 116 (48), 14178-14182, 2012 | 54 | 2012 |
