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
282 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
246 2010 Slippage of initial conditions for the Redfield master equation P Gaspard, M Nagaoka
The Journal of chemical physics 111 (13), 5668-5675, 1999
218 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
161 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
143 2008 Non-markovian stochastic Schrödinger equation P Gaspard, M Nagaoka
The Journal of chemical physics 111 (13), 5676-5690, 1999
138 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
123 1998 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
113 2021 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
108 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
104 2015 Binding energy of the impurity level in the 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
92 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
90 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
86 2018 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
78 2018 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
72 1999 Slowdown of water diffusion around protein in aqueous solution with ectoine I Yu, M Nagaoka
Chemical physics letters 388 (4-6), 316-321, 2004
66 2004 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
65 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
64 2016 Selective sorting of polymers with different terminal groups using metal-organic frameworks B Le Ouay, C Watanabe, S Mochizuki, M Takayanagi, M Nagaoka, T Kitao, ...
Nature communications 9 (1), 1-8, 2018
63 2018 