論文 - 長岡 正隆
-
Theoretically Predicting the Feasibility of Highly-Fluorinated Ethers as Promising Diluents for Non-flammable Concentrated Electrolytes 査読有り 国際共著
A. Bouibes, S. Saha, M. Nagaoka
Scientific Reports 10 巻 頁: 21966 2020年12月
-
Kanesato S., Yasoshima K., Misawa N., Matsumoto K., Suzuki Y., Koga N., Nagaoka M.
Journal of Physical Chemistry B 127 巻 ( 36 ) 頁: 7735 - 7747 2023年9月
-
Bouibes, A; Sakaki, N; Nagaoka, M
ACS OMEGA 8 巻 ( 19 ) 頁: 16570 - 16578 2023年5月
-
Misawa, N; Matsumoto, K; Suzuki, Y; Saha, S; Koga, N; Nagaoka, M
JOURNAL OF PHYSICAL CHEMISTRY B 127 巻 ( 5 ) 頁: 1209 - 1218 2023年2月
-
Bouibes, A; Takenaka, N; Kubota, K; Komaba, S; Nagaoka, M
RSC ADVANCES 12 巻 ( 2 ) 頁: 971 - 984 2022年12月
-
Rao, ZZ; Takayanagi, M; Nagaoka, M
JOURNAL OF PHYSICAL CHEMISTRY B 126 巻 ( 28 ) 頁: 5343 - 5350 2022年7月
-
Bistafa, C; Kitamura, Y; Nagaoka, M
CHEMICAL PHYSICS LETTERS 798 巻 2022年7月
-
Kurisaki, I; Takahashi, Y; Kitamura, Y; Nagaoka, M
JOURNAL OF PHYSICAL CHEMISTRY B 125 巻 ( 46 ) 頁: 12670 - 12677 2021年11月
-
Frontiers in Theoretical Analysis of Solid Electrolyte Interphase Formation Mechanism 査読有り
Takenaka, N; Bouibes, A; Yamada, Y; Nagaoka, M; Yamada, A
ADVANCED MATERIALS 33 巻 ( 37 ) 頁: e2100574 2021年9月
-
Misawa, N; Suzuki, Y; Matsumoto, K; Saha, S; Koga, N; Nagaoka, M
JOURNAL OF PHYSICAL CHEMISTRY B 125 巻 ( 5 ) 頁: 1453 - 1467 2021年2月
-
Kitamura, Y; Nagaoka, M
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17 巻 ( 2 ) 頁: 1030 - 1044 2021年2月
-
Misawa, N; Suzuki, Y; Saha, S; Koga, N; Nagaoka, M
ORGANOMETALLICS 40 巻 ( 1 ) 頁: 48 - 62 2021年1月
-
Performance Research of Clustering Methods for Detecting State Transition Trajectories in Hemoglobin 招待有り 査読有り
Takami Kei, Kitamura Yukichi, Nagaoka Masataka
JOURNAL OF COMPUTER CHEMISTRY-JAPAN 19 巻 ( 4 ) 頁: 154 - 157 2021年
-
ヘモグロビンのアロステリック制御に関するデータ科学的研究 ‒四次構造変化に対する塩素イオンの役割‒ 招待有り
田中 美帆, 高橋 由芽, 高見 慧, 北村 勇吉, 長岡 正隆
JOURNAL OF COMPUTER CHEMISTRY-JAPAN 20 巻 ( 3 ) 頁: 97 - 99 2021年
-
計算科学的手法に基づく二次電池の負極SEI膜形成機構の解析 招待有り 査読有り
竹中規雄、長岡正隆
電池技術 32 巻 頁: 6 - 11 2020年10月
-
二次電池用電解液の開発に向けた理論化学的研究:計算分子技術Red Moon法の適用 招待有り 査読有り
長岡正隆
電池技術 32 巻 頁: 35 - 43 2020年10月
-
Ab Initio Quantitative Prediction of Tacticity in Radical Polymerization of Poly(methyl methacrylate) by a Molecular Simulation Technique with the Conformation Indexing for Multiple Transition States 査読有り
Zizhen Rao, Masayoshi Takayanagi, Masataka Nagaoka
The Journal of Physical Chemistry C 124 巻 ( 31 ) 頁: 16895–16901 2020年7月
-
Theoretical Analysis of Electrode-dependent Interfacial Structurs on Hydrate-melt Electrolytes 査読有り
N. Takenaka, T. Inagaki, T. Shimada, Y. Yamada, M. Nagaoka, A. Yamada
Journal of Chemical Physics 152 巻 頁: 124706 2020年3月
-
Scalable and Precise Synthesis of Armchair-Edge Graphene Nanoribbon in Metal-Organic Framework 査読有り
T. Kitao, W. A. Maclean, K. Nakata, M. Takayanagi, M. Nagaoka, T. Uemura
Journal of American Chemical Society 142 巻 ( 12 ) 頁: 5509-5514 2020年3月
-
Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire Extinguishing Electrolyte: Formation of Pure Inorganic Layer in Highly Salt Concentration 査読有り
A. Bouibes, N. Takenaka,S. Saha, M. Nagaoka
The Journal of Physical Chemistry Letters 10 巻 頁: 5949-5955 2019年9月
-
Vibrational Spectroscopy in Solution Through Perturbative Ab Initio Molecular Dynamics Simulations 査読有り
C. Bistafa, Y. Kitamura, M. Martins-Costa, M. Nagaoka, M. Ruiz-Lopez
Journal of Chemical Theory and Computaion 15 巻 頁: 4615-4622 2019年6月
-
Electrode Polarization Effects on Interfacial Kinetics of Ionic Liquid at Graphite Surface: An Extended Lagrangian-based Constant Potential Molecular Dynamics Simulation Study 査読有り
T. Inagaki, M. Nagaoka
Journal of Computational Chemistry 40 巻 ( 24 ) 頁: 2131-2145 2019年6月
-
Impact of Cis- versus Trans- Configuration of Butylene Carbonate Electrolyte on Microscopic Solid Electrolyte Interphase Formation Processes in Lithium-Ion Batteries 査読有り
K. Miyazaki, N. Takenaka, T. Fujie, E. Watanabe, Y. Yamada, A. Yamada, M. Nagaoka
ACS Applied Materials & Interfaces 11 巻 ( 17 ) 頁: 15623-15629 2019年4月
-
Microscopic Elucidation of Solid-Electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules 査読有り
Norio Takenaka, Masataka Nagaoka
The Chemical Record 19 巻 ( 4 ) 頁: 799-810 2019年3月
-
Crucial Role of Electron Transfer from Interfacial Molecules in Negative Potential Shift of Au Electrode Immersed in Ionic Liquid 査読有り
Taichi Inagaki, Norio Takenaka, and Masataka Nagaoka
Physical Chemistry Chemical Physics 20 巻 ( 46 ) 頁: 29362-29373 2018年10月
-
Atomistic Chemical Computation of Olefin Polymerization Reaction Catalyzed by (Pyridylamido)hafnium(IV) Complex: Application of Red Moon Simulation 査読有り
Kentaro Matsumoto, Masayoshi Takayanagi, Yuichi Suzuki, Nobuaki Koga, and Masataka Nagaoka
Journal of Chemical Physics 40 巻 ( 2 ) 頁: 421-429 2018年10月
-
Microscopic Origin of Different Hydration Pattern of Paranitrophenol and its Anion: a Study Combining Multiconfigurational Calculations and the Free Energy Gradient Method 査読有り
Carlos Bistafa, Yukichi Kitamura, Masataka Nagaoka, and Sylvio Canuto
The Journal of Physical Chemistry B 122 巻 ( 39 ) 頁: 9202-9209 2018年8月
-
Concentration Effect of Fluoroethylene Carbonate on Formation of Solid Electrolyte Interphase Layer in Sodium-Ion Batteries 査読有り
Amine Bouibes, Norio Takenaka, Takuya Fujie, Kei Kubota, Shinichi Komaba, and Masataka Nagaoka
ACS Applied Materials & Interfaces 10 巻 ( 34 ) 頁: 28525-28532 2018年8月
-
Selective Sorting of Polymers with Different Terminal Groups Using Metal-Organic Frameworks 査読有り
Benjamin Le Ouay, Chikara Watanabe, Shuto Mochizuki, Masayoshi Takayanagi, Masataka Nagaoka, Takashi Kitao , Takashi Uemura
Nature Communications 9 巻 頁: 3635 2018年8月
-
Red Moon Methodology Compatible with Quantum Mechanics/Molecular Mechanics Framework: Application to Solid Electrolyte Interphase Film Formation in Lithium-ion Battery System 査読有り
Takuya Fujie, Norio Takenaka, Yuichi Suzuki, and Masataka Nagaoka
The Journal of Chemical Physics 149 巻 頁: 044113 2018年7月
-
A Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials 査読有り
C. Bistafa, Y. Kitamura, M. T. Martins-Costa, M. Nagaoka, M. F. Ruiz-Lopez
Journal of Chemical Theory and Computation 2018年5月
-
Probing the Most Stable Isomer of Zirconium Bis(phenoxy-imine) Cation : A Computational Investigation 査読有り
S. Saha, M. Takayanagi, K. Matsumoto, S. K. Sankaran, Y. Tanaka, N. Koga, M. Nagaoka
The Journal of Physical Chemistry A 122 巻 ( 8 ) 頁: 2198-2208 2018年2月
-
Sequence-regulated Copolymerization based on Periodic Covalent Positioning of Monomers alongOne-dimensional Nanochannels 査読有り
S. Mochizuki, N. Ogiwara, M. Takayanagi, M. Nagaoka, S. Kitagawa, T. Uemura
Nature Communications 9 巻 ( 329 ) 2018年1月
-
Microscopic Formation Mechanism of Solid Electrolyte Interphase Film in Lithium-Ion Batteries with Highly Concentrated Electrolyte 査読有り
N. Takenaka, T. Fujie, A. Bouibes, Y. Yamada, A. Yamada, M. Nagaoka
The Journal of Physical Chemistry C 122 巻 ( 5 ) 頁: 2564-2571 2018年1月
-
Role of the Counter Anion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex 査読有り
K. Matsumoto, M. Takayanagi, S. K. Sankaran, N. Koga, M. Nagaoka
Organometallics 37 巻 ( 3 ) 頁: 343-349 2018年1月
-
A Transformation Theory of Stochastic Evolution in Red Moon Methodology to Time Evolution of Chemical Reaction Process in the Full Atomistic System 査読有り
Y. Suzuki, M. Nagaoka
The Journal of Chemical Physics 146 巻 頁: 204102 2017年5月
-
An Active Site Opening Mechanism in a (Pyridylamide)hafnium(IV) Ion Pair Catalyst: An Associative Mechanism 査読有り
K. Matsumoto, K. S. Sandhya, M. Takayanagi, N. Koga, M. Nagaoka
Organometallics 35 巻 ( 24 ) 頁: 4099-4105 2016年12月
-
Formation of Reactant Complex Structure for Initiation Reaction of Lactone Ring-Opening Polymerization by Cooperation of Multiple Cyclodextrin 査読有り
M.Takayanagi, S.Ito, K.Matsumoto, M.Nagaoka
The Journal of Physical Chemistry B 120 巻 ( 29 ) 頁: 7174-7181 2016年7月
-
Additive Effect of Fluoroethylene and Difluoroethylene Carbonates for the Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: A Quantum Chemical Study 査読有り
U.Purushotham, N.Takenaka, M.Nagaoka
RSC Advances 6(2016) 巻 頁: 65232-65242 2016年7月
-
Revisiting the Stereochemistry of Propylene Isotactic Polymerization Reaction Mechanism on C2 symmetric [SiH2(Ind)2ZrCH3]+ and [SiH2(Ind)2ZrCH3]+[CH3B(C6F5)3]- 査読有り
S.K. Sankaran, N.Koga, M.Nagaoka
Bulletin of the Chemical Society of Japan 89 巻 頁: 1093-1105 2016年6月
-
The Bound Na+ is Negative Effecter for Thrombin-Substrate Stereospecific Complex Formation 査読有り
I.Kurisaki, M.Takayanagi, M.Nagaoka
The Journal of Physical Chemistry B 120 巻 ( 20 ) 頁: 4540-4547 2016年5月
-
Na+ Binding Is Ineffective in Forming a Primary Substrate Pocket of Thrombin 査読有り
I. Kurisaki, M. Nagaoka
The Journal of Physical Chemistry B 120 巻 ( 46 ) 頁: 11873-11879 2016年5月
-
Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous Solution
N. Takenaka, Y. Kitamura, M. Nagaoka
The Journal of Physical Chemistry B 120 巻 ( 8 ) 頁: 2001-2011 2016年1月
-
Diverse Rotational Flexibility of Substituted Dicarboxylate Ligands in Functional Porous Coordination Polymers 査読有り
S. Pakhira, M. Takayanagi, M. Nagaoka
The Journal of Physical Chemistry C 119 巻 ( 52 ) 頁: 28789-28799 2015年12月
-
Dewetting of S1-Pocket via Water Channel upon Thrombin-Substrate Association Reaction 査読有り
I. Kurisaki, C. Barberot, M. Takayanagi, M. Nagaoka
The Journal of Physical Chemistry B 119 巻 ( 52 ) 頁: 15807-15812 2015年12月
-
Control of Diffusion and Conformation Behavior of Methyl Methacrylate Monomer by Phenylene Fin in Porous Coordination Polymers 査読有り
M. Takayanagi, S. Pakhira, M. Nagaoka
The Journal of Physical Chemistry C 119 巻 ( 49 ) 頁: 27291-27297 2015年11月
-
Molecule-Level Studies on Dynamic Behavior of Oligomeric Chain Molecules in Porous Coordination Polymers 査読有り
T.Uemura, G.Washino, S.Kitagawa, H.Takahashi, A.Yoshida, K.Takeyasu, M.Takayanagi, M.Nagaoka
The Journal of Physical Chemistry C 119 巻 ( 37 ) 頁: 21504-20514 2015年9月
-
Efficient Approach to Include Molecular Polarizations Using Charge and Atom Dipole Response Kernels to Calculate Free Energy Gradients in QM/MM Scheme 査読有り
T.Asada, K.Ando, K.Sakurai, S.Koseki, M.Nagaoka
Physical Chemistry Chemical Physics 2015年9月
-
A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate 査読有り
N.Takenaka, H.Sakai, Y.Suzuki. P.Uppula, M.Nagaoka
The Journal of Physical Chemistry C 119 巻 ( 32 ) 頁: 18046-18055 2015年8月
-
Influence of Monomer Mixing Ratio on Membrane Nanostructure in Interfacial Polycondensation: Application of Hybrid MC/MD Reaction Method with Minimum Bond Convention 査読有り
Y.Suzuki, Y.Koyano, M.Nagaoka
The Journal of Physical Chemistry B 119 巻 ( 22 ) 頁: 6776-6785 2015年6月
-
Toward Understanding Allosteric Activation of Thrombin: A Conjecture for Important Roles of Unbound Na+ Molecules around Thrombin 査読有り
I.Kurisaki, M.Takayanagi, M.Nagaoka
The Journal of Physical Chemistry B 119 巻 ( 9 ) 頁: 10874-10882 2015年3月
-
Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water 査読有り
Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka
Journal of Chemical Theory and Computation 10 巻 ( 8 ) 頁: 3369-3379 2014年8月
-
On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules 査読有り
N.Takenaka, Y.Suzuki, H.Sakai, M.Nagaoka
The Journal of Physical Chemistry C 118 巻 ( 20 ) 頁: 10874-10882 2014年5月
-
Combined Mechanism of Conformational Selection and Induced Fit in U1A-RNA Molecular Recognition 査読有り
I.Kurisaki, M.Takayanagi, M.Nagaoka
Biochemistry 53 巻 ( 22 ) 頁: 3646-3657 2014年5月
-
Non-site-specific allosteric effect of oxygen on human hemoglobin under high oxygen partial pressure 査読有り
M.Takayanagi, I.Kurisaki, M.Nagaoka
Scientific Reports 4 巻 ( 4601 ) 2014年4月
-
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 巻 頁: 80-86 2013年9月
-
Oxygen Entry through Multiple Pathways in T-state Human Hemoglobin
M. Takayanagi, I. Kurisaki, M. Nagaoka
The Journal of Physical Chemistry B 117 巻 ( 20 ) 頁: 6082-6091 2013年4月
-
A Minimal Implementation of the AMBER-PAICS Interface for Ab Initio FMO-QM/MM-MD Simulation 査読有り
T. Okamoto, T. Ishikawa, Y. Koyano, N. Yamamoto, K. Kuwata, M. Nagaoka
Bulletin of the Chemical Society of Japan 86 巻 ( 2 ) 頁: 210-222 2013年2月
-
A Ferryl-Oxo Species is Produced from Fenton's Reagent via Two-Step Pathway: Minimum Free-Energy Path Analysis
N. Yamamoto, N. Koga, M. Nagaoka
The Journal of Physical Chemistry B 116 巻 ( 48 ) 頁: 14178-14182 2012年11月
-
An Improvement in Quantum Mechanical Description of Solute-Solvent Interactions in Condensed Systems via the Number-Adaptive Multiscale Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Method: Application to Zwitterionic Glycine in Aqueous Solution 査読有り
N. Takenaka, Y. Kitamura, Y. Koyano, and M. Nagaoka
The journal of Chmical Physics 137 巻 ( 2 ) 頁: 024501-024511 2012年7月
-
The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water 査読有り
N.Takenaka, Y.Kitamura, Y.Koyano, M.Nagaoka
Chemical Physics Letters 524 巻 ( 6 ) 頁: 56-61 2012年2月
-
Spatio-Temporal Characteristics of the Transfer Free Energy of Apomyoglobin into the Molecular Crowding Condition with Trimethylamine N-oxide: A Study with Three Types of the Kirkwood-Buff Integral. 査読有り
I.Yu, K.Nakada, M.Nagaoka
The Journal of Physical Chemistry B 116 巻 ( 13 ) 頁: 4080-4088 2012年
-
Toward a New Approach for Determination of Solute's Charge Distribution to Analyze Interatomic Electrostatic Interactions in QM/MM Simulations 査読有り
K.Yamada, Y.Koyano, T.Okamoto, T.Asada, N.Koga, M.Nagaoka
Journal of Computational Chemistry 32 巻 ( 14 ) 頁: 3082-3104 2011年11月
-
On the Smoothing of Free Energy Landscape of Solute Molecules in Solution: A Demonstration of the Stability of Glycine Conformers via Ab Initio QM/MM Free Energy Calculation 査読有り
Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka
Chemical Physics Letters 514 巻 ( 4-6 ) 頁: 261-266 2011年10月
-
A Minimal Implementation of the AMBER-GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation 査読有り
T.Okamoto, K.Yamada, Y.Koyano, T.Asada, N.Koga, M.Nagaoka
Journal of computational Chemistry 32 巻 ( 5 ) 頁: 932-942 2011年4月
-
Ab Initio Electron Correlated Studies on the Intracluster Reaction of NO+(H2O)n -> H3O+(H2O)n-2(HONO) (n=4 and 5) 査読有り
T.Asada, M.Nagaoka, S.Koseki
Physical Chemistry Chemical Physics 13 巻 ( 4 ) 頁: 1590-1596 2011年1月
-
Incipient Structural and Vibrational Relaxation Process of Photolyzed Carbonmonoxy Myoglobin:Statistical Analysis by Perturbation Ensemble Molecular Dynamics Method 査読有り
M.Takayanagi, M.Nagaoka
Theoretical Chemistry Accounts 130 巻 ( 4-6 ) 頁: 1115-1129 2011年
-
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 Solution 査読有り
N.Takenaka, Y.Kitamura, Y.Koyano, T.Asada, M.Nagaoka
Theoretical Chemistry Accounts 130 巻 ( 2-3 ) 頁: 215-226 2011年
-
An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method II: Primary Importance of Reproducing Electrostatic Interaction in the QM/MM Framework 査読有り
N.Takenaka, Y.Koyano, Y.Nakagawa, M.Nagaoka
Journal of Computational Chemistry 31 巻 ( 14 ) 頁: 2628-2641 2010年11月
-
Unveiling Thermal Transitions of Polymers in Subnanometre Pores 査読有り
T.Uemura, N.Yanai, S.Watanabe, H.Tanaka, R.Numaguchi, M.T. Miyahara, Y.Ohta, M.Nagaoka, S.Kitagawa
Nature Communications 1 巻 頁: 83 2010年10月
-
Influence of Hydrostatic Pressure on Dynamics and Spatial Distribution of Protein Partial Molar Volume: Time-Resolved Surficial Kirkwood-Buff Approach 査読有り
I.Yu, T.Tasaki, K.Nakada, M.Nagaoka
The Journal of Physical Chemistry B 114 巻 ( 38 ) 頁: 12392-12397 2010年9月
-
Structural Dynamics of Clamshell Rotation during the Incipient Relaxation Process of Photodissociated Carbonmonoxy Myoglobin: Statistical Analysis by the Perturbation Ensemble Method 査読有り
M. Takayanagi, C. Iwahashi, M. Nagaoka
The Journal of Physical Chemistry B 114 巻 ( 38 ) 頁: 12340-12348 2010年9月
-
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 Solution 査読有り
Y.Koyano, N.Takenaka, Y.Nakagawa, M.Nagaoka
Bulletin of the Chemical Society of Japan 83 巻 ( 5 ) 頁: 486-494 2010年5月
-
An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method: Importance of Description of Charge Distribution 査読有り
N.Takenaka, Y.Koyano, Y.Nakagawa, M.Nagaoka
Journal of Computational Chemistry 31 巻 ( 6 ) 頁: 1287-1296 2010年4月
-
Microscopic Hydration Mechanism in the Ammonia Dissolution Process: Importance of the Solute QM Polarization 査読有り
N.Takenaka, Y.Koyano, M.Nagaoka
485 巻 ( 1-3 ) 頁: 119-123 2010年1月
-
*Intrinsic Alteration in the Partial Molar Volume on the Protein Denaturation: Surficial Kirkwood-Buff Approach 査読有り
I.Yu, M.Takayanagi, M.Nagaoka
The Journal of Physical Chemistry B 113 巻 ( 11 ) 頁: 3543-3547 2009年2月
-
Surficial Kirkwood-Buff Approach on the Preferential Interaction of Urea and Ectoine 査読有り
I.Yu, M.Nagaoka
Proceedings of International Symposium on Frontiers of Computational Science 2008 頁: 9-14 2008年11月
-
Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace 査読有り
T.Uemura, S.Horike, K.Kitagawa, M.Mizuno, K.Endo, S.Bracco, A.Comotti, P.Sozzani, M.Nagaoka, S.Kitagawa
Journal of the American Chemical Society 130 巻 ( 21 ) 頁: 6781-6788 2008年5月
-
Theoretical Characterization of Coordination Space: Adsorption State and Behavior of Small Molecules in Nanochanneled Metal-Organic Frameworks via Electronic State Theory, Molecular Mechanical and Monte Carlo Simulation 査読有り
M.Nagaoka, Y.Ohta, H.Hitomi
Coordination Chemistry Reviews 251 巻 ( 21-24 ) 頁: 2522-2536 2007年11月
-
Microscopic Understanding of Preferential Exclusion of Compatible Solute Ectoine: Direct Interaction and Hydration Alteration 査読有り
I.Yu, Y.Jindo, M.Nagaoka
The Journal of Physical Chemistry B 111 巻 ( 34 ) 頁: 10231-10238 2007年8月
-
Elongation of Water Residence Time at the Protein Interior in Aqueous Solution with Ectoine 査読有り
I.Yu, M.Nagaoka
Proceedings of International Symposium on Frontiers of Computational Science 頁: 269-273 2007年3月
-
Anisotropic Structural Relaxation and its Correlation with the Excess Energy Diffusion in the Incipient Process of Photo-Dissociated MbCO: High Resolution Analysis via Ensemble Perturbation Method 査読有り
Masayoshi Takayanagi, Hiroto Okumura, and Masataka Nagaoka
The Journal of Physical Chemistry B 111 巻 ( 4 ) 頁: 864-869 2007年1月
-
The Body-Centered Cubic Structure of Methyllithium Tetramer Crystal: Staggered Methyl Conformation by Electrostatic Stabilization via Intra-Tetramer Multipolarization 査読有り
Y.Ohta, A.Demura, T.Okamoto, H.Hitomi, M.Nagaoka
The Journal of Physical Chemistry B 110 巻 ( 25 ) 頁: 12640-12644 2006年6月
-
*Nanochannel-Promoted Polymerization of Substituted Acetylenes in Porous Coordination Polymers 査読有り
T.Uemura, R.Kitaura, Y.Ohta, M.Nagaoka, S.Kitagawa
Angewandte Chemie International Edition 45 巻 ( 25 ) 頁: 4112-4116 2006年5月
-
Theoretical Study on the Stabilities of N-Terminal Partial Chains from Apo-Myoglobin 査読有り
M.Takayanagi, I.Yu, M.Nagaoka
Chemical Physics Letters 421 巻 ( 1-3 ) 頁: 300-304 2006年4月
-
Transition-state Characterization of Ammonia Ionization Process in Aqueous Solution via Free-Energy Gradient Method 査読有り
M.Nagaoka, N.Nagae, Y.Koyano, Y.Oishi
The Journal of Physiccal Chemistry A 110 巻 ( 13 ) 頁: 4555-4563 2006年4月
-
Coarse-Grained Approach to Nonequilibrium Molecular Dynamics: Application to Relaxation process of Vibrationally Excited Hydrogen Fluoride in Aqueous Solution 査読有り
T.Okamoto, M.Nagaoka
Chemical Physics Letters 407 巻 ( 4-6 ) 頁: 444-449 2005年5月
-
Slowdown of Water Diffusion around Protein in Aqueous Solution with Ectoine 査読有り
I.Yu, M.Nagaoka
Chemical Physics Letters 388 巻 ( 4-6 ) 頁: 316-321 2004年4月
-
Ab Initio Study of Noncatalytic Beckmann Rearrangement and Hydrolysis of Cyclohexanone-Oxime in Subcritical and Supercritical Water Using the Polarizable Continuum Model 査読有り
Y.Yamaguchi, N.Yasutake, M.Nagaoka
Journal of Molecular Structer (Theochem) 639 巻 ( 1-3 ) 頁: 137-150 2003年11月
-
Hydrated Structure of Ammonia-Water Molecule Pair via the Free Energy Gradient Method: Realization of Zero Gradient and Force Balance on Free Energy Surfaces 査読有り
Y.Nagae, Y.Oishi, N.Naruse, M.Nagaoka
Jounal of Chemical Physics 119 巻 ( 15 ) 頁: 7972-7978 2003年10月
-
Structure Optimization of Solute Molecules via Free Energy Gradient Method 査読有り
M.Nagaoka
Bulletin of the Korean Chemical Society 24 巻 ( 6 ) 頁: 805-808 2003年6月
-
Kramers-Fokker-Planck Equation for Polyatomic Molecules 査読有り
M.Nagaoka,T.Okamoto, Y.Maruyama
Journal of Chemical Physics 117 巻 ( 12 ) 頁: 5594-5606 2002年6月
-
Toward Quantum Chemodynamics in Condensed Phase via Stochastic Quantization Method 招待有り 査読有り
M.Nagaoka, K.Suenobu
Recent Advances in Quantum Monte Calro Methods II 頁: 254-278 2002年4月
-
Ab Initio Study of Proton Chemical Shift in Supercritical Methanol Using Gas-Phase Approximation 査読有り
Y.Yamaguchi, N.Yasutake, M.Nagaoka
The Journal of Physical Chemistry A 106 巻 ( 2 ) 頁: 404-410 2002年1月
-
Ab Intio Study of Ammonia Adsorption States on an Ice Surface II: Theoretical Characterization of the Surface Bound State 査読有り
N.T.Hashimoto, Y.Hara, M.Nagaoka
Chemical Physics Letters 350 巻 ( 1-2 ) 頁: 141-146 2001年12月
-
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 巻 ( 3-4 ) 頁: 350-356 2001年11月
-
Ab Intio Study of Ammonia Adsorption States on an Ice Surface I : Structures, Adsorption Energies and Linear Dependences on Coverage Rate 査読有り
Y.Hara, N.T.Hashimoto, M.Nagaoka
Chemical Physics Letters 348 巻 ( 1-2 ) 頁: 107-114 2001年11月
-
Theoretical Prediction of Proton Chemical Shift in Supercritical Water using Gas-Phase Approximation 査読有り
Y.Yamaguchi, N.Yasutake, M.Nagaoka
Chemical Physics Letters 340 巻 ( 1-2 ) 頁: 129-136 2001年5月
-
Ab Initio MO Study of the Structures of N2 NO, and CO Ab Initio MO Study of the Structures of N2 NO, and CO Molecules to the Pdn (n=1,2,5,25) Clusters as a Model of Pd(110) Surface
T.Matsubara, T.Nagai, M.Nagaoka, T.Yamabe
Journal of Physical Chemistry B 105 巻 ( 16 ) 頁: 3235-3244 2001年4月
-
On Vibrational Cooling upon Photodissociation of Carbonmonoxymyoglobin and its Microscopic Mechanism from the Viewpoint of Vibrational Modes of Heme 査読有り
I.Okazaki, Y.Hara, M.Nagaoka
Chemical Physics Letters 337 巻 ( 1-3 ) 頁: 151-157 2001年3月
-
Internal Temperature Concept for Fast Transient Dynamics of Chemical Species in Solution 査読有り
M.Nagaoka, T.Okamoto,Y.Maruyama,
International Journal of Quantum Chemistry 80 巻 ( 2 ) 頁: 117-124 2000年10月
-
*Structure Optimization via Free Energy Grandient Method: Application to Glycine Zwitterion in Aqueous Solution 査読有り
N.Okuyama-Yoshida, K.Kataoka, M.Nagaoka, T.Yamabe,
Jounal of Chemical Physics 113 巻 ( 9 ) 頁: 3519-3524 2000年9月
-
Internal Heat Flux and Entropy Production Rate for Chemically Reacting System in Solution 査読有り
M.Nagaoka
Progress of theoretical physics supplement 138 巻 頁: 588-589 2000年
-
Slippage of Initial Conditions for the Redfield Master Equation 査読有り
P.Gaspard,M.Nagaoka
Journal of Chemical Physics 111 巻 ( 13 ) 頁: 5668-5675 1999年10月
-
Non-Markovian Stochastic Schodinger Equation 査読有り
P.Gaspard,M.Nagaoka
Journal of Chemical Physics 111 巻 ( 13 ) 頁: 5676-5690 1999年10月
-
Characteristics of Numerical Realization via Stochastic Partial Differential Equation: An Application to Density Matrix Calculation 査読有り
Y.Saito,M.Nagaoka
International Journal of Quantum Chemistry 74 巻 ( 6 ) 頁: 653-660 1999年9月
-
Product Energy Distribution of Molecular Hydrogen Formed on Icy Mantles of Interstellar Dust 査読有り
J.Takahashi,K.Masuda, M.Nagaoka
Astro Physical Journal 520 巻 ( 2 ) 頁: 724-731 1999年8月
-
The Formation Mechanism of Molecular Hydrogen on Icy Mantles of Interstellar Dust 査読有り
J.Takahashi, K.Masuda, M.Nagaoka
Monthly Notices Of The Royal Astronomical Society 306 巻 ( 1 ) 頁: 20-30 1999年6月
-
Kinetic Lattice Model for Long-Time Chemical Phenomena: Crystallization Dynamics of Optical Isomers in Solution 査読有り
M.Nagaoka, K.Suenobu, T.Yamabe
AIP Conference Proceedings (Slow Dynamics in Complex Systems) 469 巻 頁: 297-298 1999年4月
-
The Faster Conversion of Ethene Thiol than Vinyl Alcohol in Tautomerization Reactions in Aqueous Solution --- Theoretical Prediction --- 査読有り
K.Suenobu, M.Nagaoka, T.Yamabe
Journal of Molecular Structure (THEOCHEM) 461-462 巻 ( - ) 頁: 581-588 1999年4月
-
Inertia Ratchets:A Numerical Study Versus Theory 査読有り
B.Lindner, L..Schimansky-Geier, P.Reimann, P.Hanggi,M.Nagaoka
Physical Review E 59 巻 ( 2 ) 頁: 1417-1424 1999年2月
-
Kinetic Lattice Model for Long-Time Chemical Phenomena: Introduction of Time-Scale into Monte Carlo Simulation 査読有り
M.Nagaoka,K.Suenobu, T.Yamabe
Molecular Simulation 21 巻 ( 5-6 ) 頁: 343-355 1999年
-
*Transition-State Optimization on Free Energy Surfaces: Toward Solution Chemical Reaction Ergodography 査読有り
N.Okuyama-Yoshida, M.Nagaoka,T.Yamabe
International Journal of Quantum Chemistry 70 巻 ( 1 ) 頁: 95-103 1998年10月
-
Quantum Mechanical Treatment for the Diffusion Process of a Hydrogen Atom on the Amorphous Water Ice Surface 査読有り
J.Takahashi,M.Nagaoka, K.Masuda
International Journal of Quantum Chemistry 70 巻 ( 2 ) 頁: 379-385 1998年10月
-
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
Yhe Jounal of Physical Chemistry A 102 巻 ( 42 ) 頁: 8202-8208 1998年10月
-
Ab Initio Molecular Orbital Study on Molecular and Hydration Structures of Ectoine 査読有り
K.Suenobu,M.Nagaoka, T.Yamabe,S.Nagata
The Journal of Physical Chemistry A 102 巻 ( 38 ) 頁: 7505-7511 1998年9月
-
Lithium Diffusion in LixCoO2 Electrode Materials 査読有り
G.Nuspl, M.Nagaoka, K.Yoshizawa, F.Mohri, T.Yamabe,
Bulletin of the Chemical Society of Japan 71 巻 ( 9 ) 頁: 2259-2265 1998年9月
-
Potential Energy Function for Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution 査読有り
N.Okuyama-Yoshida, M.Nagaoka, T.Yamabe
The Journal of Physical Chemistry A 102 巻 ( 1 ) 頁: 285-292 1998年1月
-
Statistical-Mechanical Understanding of Chemical-Reaction Mechanism in Solution: Energy Fluctuation and Heat Capacities for Isomerization of Formamidine in Aqueous Solution 査読有り
M.Nagaoka,Y.Okuno, T.Yamabe
International Journal of Quantum Chemistry 70 巻 ( 1 ) 頁: 133-145 1998年
-
On the Hydronium ion Catalyzed Mechanism in Vinyl Alcohol-Acetaldehyde Isomerization: Ab Initio Molecular Orbital Theory and Monte Carlo Simulation
M.Nagaoka,K.Suenobu, T.Yamabe
Journal of The American Chemical Society 119 巻 ( 34 ) 頁: 8023-8030 1997年8月
-
A Dividing Surface Free from a Barrier Recrossing Motion in Many-Body Systems 査読有り
T.Komatsuzaki, M.Nagaoka
Chemical Physics Letters 265 巻 ( 1-2 ) 頁: 91-98 1997年1月
-
Experimental and Theoretical Studies on the Isomerization of Allyl Thiocyanate to Allyl Isothiocyanate 査読有り
M.Kotani,Y.Shigetomi, M.Imada,M.Oki,M.Nagaoka
Jounral of Heteroatom Chemistry 8 巻 ( 1 ) 頁: 35-43 1997年
-
Study on "Regurality" of Barrier Recrossing Motion 査読有り
T.Komatsuzaki, M.Nagaoka
The Journal of Chemical Physics 105 巻 ( 24 ) 頁: 10838-10848 1996年12月
-
Stochastic Path-Integral Method for Chemical Reaction Dynamics: Application to the Full 3D H3 System 招待有り 査読有り
M.Nagaoka
International Journal of Quantum Chemistry 60 巻 ( 7 ) 頁: 1303-1310 1996年12月
-
On the Equivalence Between the Microscopic Frictional Theory and Transition-State Theory 査読有り
M.Nagaoka, N.Yoshida,T.Yamabe,
International Journal of Quantum Chemistry 60 巻 ( 1 ) 頁: 287-295 1996年10月
-
A Microscopic Frictional Theory for Reactions in Condensed Phases: Influence of Nonlinear Couplings 査読有り
M.Nagaoka, N.Yoshida,T.Yamabe,
The Journal of Chemical Physics, 105 巻 ( 13 ) 頁: 5431-5445 1996年10月
-
Deviation of the TST Rate Constant through the Nonlinear Couplings 査読有り
M.Nagaoka N.Yoshida, T.Yamabe
Journal of Molecular Liquids 65/66 巻 ( 65/66 ) 頁: 289-292 1995年11月
-
A Microscopic Theory for Solution Chemical Reactions : Introduction of Reactant and Medium Structures into Generalized Langevin Equation Formalism 査読有り
M.Nagaoka, Y.Okuno, N.Yoshida, T.Yamabe
International Journal of Quantum Chemistry 51 巻 ( 6 ) 頁: 519-527 1994年9月
-
Extended Transition State Theory and Constant Energy Chemical Reaction Molecular Dynamics Method for Liquid Phase Chemical Reactions
M.Nagaoka, Y.Okuno, T.Yamabe
Journal of Chemical Physics 97 巻 ( 11 ) 頁: 8143-8155 1992年12月
-
Dynamic Transition State in the Constant Energy Scheme CRMD Simulation and the Relative Velocity Correlation Function 査読有り
M.Nagaoka, Y.Okuno, T.Yamabe
Chemical Physics Letters 196 巻 ( 1-2 ) 頁: 197-202 1992年8月
-
Ab Initio Calculations and the Chemical Reaction Molecular Dynamics Simulation 査読有り
M.Nagaoka, Y.Okuno, T.Yamabe, K.Fukui
Canadian Journal of Chemistry 70 巻 ( 2 ) 頁: 377-387 1992年7月
-
A Heuristic Potential Function for Intramolecular and Intrasupermolecular Chemical Reactions : Proton Transfer Reaction in Formamidine-Water System 査読有り
M.Nagaoka, Y.Okuno, T.Yamabe, K.Fukui
International Journal of Quantum Chemistry 42 巻 ( 4 ) 頁: 889-905 1992年5月
-
The Chemical Reaction Molecular Dynamics Method and the Dynamic Transition State : Proton Transfer Reaction in Formamidine and Water Solvent System
M.Nagaoka, Y.Okuno, T.Yamabe
Journal of the American Chemical Society 113 巻 ( 3 ) 頁: 769-778 1991年1月
-
Theory of "Dynamic" Hydrogen Bonding : Vibronic Effect in Proton Dynamics 査読有り
A.Tachibana, T.Inoue, M.Nagaoka, T.Yamabe
Journal of Physical Chemistry 93 巻 ( 1 ) 頁: 220-225 1989年1月
-
Analytic Expressions for 〈n'l|(r-ree)s|nl〉(s=1,2)and Method of Computation for 〈n'l|(r-re)s|nl〉 in Rotating Morse Oscillator 査読有り
M.Nagaoka, T.Yamabe
Physical Review A 38 巻 ( 10 ) 頁: 5408-5411 1988年11月
-
Molecular Orbitals for Cations in (TMTSF)2ClO4 査読有り
N.Kinoshita, H.Teramae, M.Nagaoka, A.Tachibana, T.Yamabe
Synthetic Metals 19 巻 ( 1-3 ) 頁: 317-320 1987年3月
-
Dynamic Perturbation Theory of Energy Transfer in Nonrigid Molecular Systems : Vibrational Predissociation of I2He van der Waals Molecule 査読有り
A.Tachibana, M.Nagaoka, T.Yamabe
International Journal of Quantum Chemistry 29 巻 ( 5 ) 頁: 1457-1462 1986年5月
-
Dynamic Perturbation Theory of Vibrational Energy Transfer in a Nonrigid Molecular System 査読有り
A.Tachibana, M.Nagaoka, T.Yamabe
Journal of Chemical Physics 84 巻 ( 4 ) 頁: 2247-2253 1986年2月
-
Electron Localization in a Finite One-Dimensional Chain 査読有り
K.Tanaka, M.Nagaoka, T.Yamabe
International Journal of Quantum Chemistry 23 巻 ( 3 ) 頁: 1101-1109 1983年
-
Brnding Energy of the Impurify Level in the Ga1-x Alx As-GaAs-Ga1-y AlyAs Superlattice 査読有り
K.Tanaka, M.Nagaoka, T.Yamabe
Physical Reviews B 28 巻 ( 12 ) 頁: 7068-7074 1983年