長岡研究室(名古屋大学大学院情報科学研究科物質情報講座)

出版物

Title Date published online Journal, Vol.(No.), Pages (Year) Author(s)
A Transformation Theory of Stochastic Evolution in Red Moon Methodology to Time Evolution of Chemical Reaction Process in the Full Atomistic System May 2017 The Journal of Chemical Physics, 146 204102 (2017) Y. Suzuki, M. Nagaoka
An Active Site Opening Mechanism in Ion Pair of (pyridylamide) Hf(IV) Catalyst: An Associative Mechanism Dec. 2016 Organometallics, 35 (24) 4099-4105 (2016) K. Matsumoto, K. S. Sandhya, M. Takayanagi, N. Koga, M. Nagaoka
Na+ Binding Is Ineffective in Forming a Primary Substrate Pocket of Thrombin Oct. 2016 The Journal of Physical Chemistry B, 120 (46) 11873-11879 (2016) I. Kurisaki, M. Nagaoka
Formation of Reactant Complex Structure for Initiation Reaction of Lactone Ring-Opening Polymerization by Cooperation of Multiple Cyclodextrin July 2016 The Journal of Physical Chemistry B, 120 (29) 7174-7181 (2016) M. Takayanagi, S. Ito, K. Matsumoto, M. Nagaoka
Additive Effect of Fluoroethylene and Difluoroethylene Carbonates for the Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: A Quantum Chemical Study July 2016 RSC Advances, 6 65232-65242 (2016) U. Purushotham, N. Takenaka, M. Nagaoka
Revisiting the Stereochemistry of Propylene Isotactic Polymerization Reaction Mechanism on C2 symmetric [SiH2(Ind)2ZrCH3]+ and [SiH2(Ind)2ZrCH3]+[CH3B(C6F5)3]- May 2016 Bulletin of the Chemical Society of Japan, 89 1093-1105 (2016) K. S. Sandhya, N. Koga, M. Nagaoka
The Bound Na+ is Negative Effecter for Thrombin-Substrate Stereospecific Complex Formation May 2016 The Journal of Physical Chemistry B, 120 (20) 4540-4547 (2016) I. Kurisaki, M. Takayanagi, M. Nagaoka
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 Jan. 2016 The Journal of Physical Chemistry B, 120 (8) 2001-2011 (2016) N. Takenaka, Y. Kitamura, M. Nagaoka
Diverse Rotational Flexibility of Substituted Dicarboxylate Ligands in Functional Porous Coordination Polymers Dec. 2015 The Journal of Physical Chemistry C, 119 (52) 28789-28799 (2015) S. Pakhira, M. Takayanagi, M. Nagaoka
Dewetting of S1-Pocket via Water Channel Upon Thrombin-Substrate Association Reaction Dec. 2015 The Journal of Physical Chemistry B, 119 (52) 15807-15812 (2015) I. Kurisaki, C. Barberot, M. Takayanagi, M. Nagaoka
Control of Diffusion and Conformation Behavior of Methyl Methacrylate Monomer by Phenylene Fin in Porous Coordination Polymers Nov. 2015 The Journal of Physical Chemistry C, 119 (49) 27291-27297 (2015) M. Takayanagi, S. Pakhira, M. Masataka
Efficient Approach to Include Molecular Polarizations Using Charge and Atom Dipole Response Kernels to Calculate Free Energy Gradients in QM/MM Scheme Sep. 2015 Physical Chemistry Chemical Physics, 17 (40) 26955-26968 (2015) T.Asada, K.Ando, K.Sakurai, S.Koseki, M.Nagaoka
Molecule-Level Studies on Dynamic Behavior of Oligomeric Chain Molecules in Porous Coordination Polymers Aug. 2015 The Journal of Physical Chemistry C, 119 (37) 21504-21514 (2015) T.Uemura, G.Washino, S.Kitagawa, H.Takahashi, A.Yoshida, K.Takeyasu, M.Takayanagi, M.Nagaoka
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 July 2015 The Journal of Physical Chemistry C, 119(32) 18046-18055 (2015) N.Takenaka, H.Sakai, Y.Suzuki, P.Uppula, M.Nagaoka
Influence of Monomer Mixing Ratio on Membrane Nanostructure in Interfacial Polycondensation: Application of Hybrid MC/MD Reaction Method with Minimum Bond Convention May 2015 The Journal of Physical Chemistry B, 119(22) 6776-6785 (2015) Y.Suzuki, Y.Koyano, M.Nagaoka
Toward Understanding Allosteric Activation of Thrombin: A Conjecture for Important Roles of Unbound Na+ Molecules around Thrombin Feb 2015 The Journal of Physical Chemistry B, 119(9) 3635-3642 (2015) I.Kurisaki, M.Takayanagi, M.Nagaoka
Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water July 2014 Journal of Chemical Theory and Computation, 10(8) 3369-3379 (2014) Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka
Combined Mechanism of Conformational Selection and Induced Fit in U1A-RNA Molecular Recognition May 2014 Biochemistry, 53(22) 3646-3657 (2014) I.Kurisaki, M.Takayanagi, M.Nagaoka
On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules Apr. 2014 The Journal of Physical Chemistry C, 118(20) 10874-10882 (2014) N.Takenaka, Y.Suzuki, H.Sakai, M.Nagaoka
Non-site-specific allosteric effect of oxygen on human hemoglobin under high oxygen partial pressure Apr. 2014 Scientific Reports, 4 4601 (2014) M.Takayanagi, I.Kurisaki, M.Nagaoka
A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-Chlorobutane Racemization Process in DMF Solution Sep. 2013 Chemical Physics Letters, 583 80-86 (2013) M.Nagaoka, Y.Suzuki, T.Okamoto, N.Takenaka
Oxygen Entry through Multiple Pathways in T-state Human Hemoglobin Apr. 2013 The Journal of Physical Chemistry B, 117(20) 6082-6091 (2013) M.Takayanagi, I.Kurisaki, M.Nagaoka
A Minimal Implementation of the AMBER-PAICS Interface for Ab Initio FMO-QM/MM-MD Simulation Oct. 2012 Bulletin of the Chemical Society of Japan, 86(2), 210-222 (2013)(Selected Paper) T.Okamoto, T.Ishikawa, Y.Koyano, N.Yamamoto, K.Kuwata, M.Nagaoka
A Ferryl-Oxo Species is Produced from Fenton’s Reagent via Two-Step Pathway: Minimum Free-Energy Path Analysis Nov. 2012 The Journal of Physical Chemistry B, 116(48) 14178-14182 (2012) N.Yamamoto, N.Koga, M.Nagaoka
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 Jul. 2012 The Journal of Chemical Physics, 137(2), 024501(2012) N.Takenaka, Y.Kitamura, Y.Koyano, M.Nagaoka
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. Feb. 2012 The Journal of Physical Chemistry B, 116(13) 4080-4088 (2012) I.Yu, K.Nakada, M.Nagaoka
The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water Feb. 2012 Chemical Physics Letters, 524 56-61 (2012) N.Takenaka, Y.Kitamura, Y.Koyano, M.Nagaoka
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 Sep. 2011 Chemical Physics Letters, 514(4-6) 261-266 (2011) Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka
Incipient Structural and Vibrational Relaxation Process of Photolyzed Carbonmonoxy Myoglobin: Statistical Analysis by Perturbation Ensemble Molecular Dynamics Method Sep. 2011 Theoretical Chemistry Accounts, 130(4-6), 1115-1129 (2011) M.Takayanagi, M.Nagaoka
Toward a New Approach for Determination of Solute's Charge Distribution to Analyze Interatomic Electrostatic Interactions in QM/MM Simulations Aug. 2011 Journal of Computational Chemistry, 32(14), 3092-3104 (2011) K.Yamada, Y.Koyano, T.Okamoto, T.Asada, N.Koga, M.Nagaoka
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 May. 2011 Theoretical Chemistry Accountss, 130(2-3), 215-226 (2011) N.Takenaka, Y.Kitamura, Y.Koyano, T.Asada, M.Nagaoka
Ab Initio Electron Correlated Studies on the Intracluster Reaction of NO+(H2O)n -> H3O+(H2O)n-2(HONO) (n=4 and 5) Nov. 2010 Physical Chemistry Chemical Physics, 13(4), 1590-1596 (2011) T.Asada, M.Nagaoka, S.Koseki
A Minimal Implementation of the AMBER-GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation Oct. 2010 Journal of Computational Chemistry, 32(5), 932-942 (2011) T.Okamoto, K.Yamada, Y.Koyano, T.Asada, N.Koga, M.Nagaoka
Unveiling Thermal Transitions of Polymers in Subnanometre Pores Oct. 2010 Nature Communications, 1, 83 (2010) T.Uemura, N.Yanai, S.Watanabe, H.Tanaka, R.Numaguchi, M.T. Miyahara, Y.Ohta, M.Nagaoka, S.Kitagawa
Influence of Hydrostatic Pressure on Dynamics and Spatial Distribution of Protein Partial Molar Volume: Time-Resolved Surficial Kirkwood-Buff Approach Sep. 2010 The Journal of Physical Chemistry B, 114(38), 12392-12397 (2010) I.Yu, T.Tasaki, K.Nakada, M.Nagaoka
Structural Dynamics of Clamshell Rotation during the Incipient Relaxation Process of Photodissociated Carbonmonoxymyoglobin: Statistical Analysis by Perturbation Ensemble Method Sep. 2010 The Journal of Physical Chemistry B, 114(38), 12340-12348 (2010) M.Takayanagi, C. Iwahashi, M.Nagaoka
An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method. II. Primary Importance of Reproducing Electrostatic Interaction in the QM/MM Framework May 2010 Journal of Computational Chemistry, 31(14), 2628-2641 (2010) Y.Koyano, N.Takenaka, Y.Nakagawa, M.Nagaoka
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 Apr. 2010 Bulletin of the Chemical Society of Japan, 83(5), 486-494 (2010) Y.Koyano, N.Takenaka, Y.Nakagawa, M.Nagaoka
Microscopic Hydration Mechanism in the Ammonia Dissolution Process: Importance of the Solute QM Polarization Dec. 2009 Chemical Physics Letters, 485(1-3), 119-123 (2010) N.Takenaka, Y.Koyano, M.Nagaoka
An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method: Importance of Description of Charge Distribution Oct. 2009 Journal of Computational Chemistry, 31(6), 1287-1296 (2010) N.Takenaka, Y.Koyano, Y.Nakagawa, M.Nagaoka
Intrinsic Alteration in the Partial Molar Volume on the Protein Denaturation: Surficial Kirkwood-Buff Approach Feb. 2009 The Journal of Physical Chemistry B, 113(11), 3543-3547 (2009) I.Yu, M.Takayanagi, M.Nagaoka
Surficial Kirkwood-Buff Approach on the Preferential Interaction of Urea and Ectoine with Protein Nov. 2008 Proceedings of International Symposium on Frontiers of Computational Science 2008, 9-14 (2008) I.Yu, M.Nagaoka
Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace May 2008 Journal of the American Chemical Society, 130(21), 6781-6788 (2008) T.Uemura, S.Horike, K.Kitagawa, M.Mizuno, K.Endo, S.Bracco, A.Comotti, P.Sozzani, M.Nagaoka, S.Kitagawa
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 Aug. 2007 Coordination Chemistry Reviews, 251(21-24), 2522-2536 (2007) M.Nagaoka, Y.Ohta, H.Hitomi
Microscopic Understanding of Preferential Exclusion of Compatible Solute Ectoine: Direct Interaction and Hydration Alteration Aug. 2007 The Journal of Physical Chemistry B, 111(34), 10231-10238 (2007) I.Yu, Y.Jindo, M.Nagaoka
Elongation of Water Residence Time at the Protein Interior in Aqueous Solution with Ectoine Mar. 2007 Proceedings of International Symposium on Frontiers of Computational Science, 269-273 (2007) I.Yu, M.Nagaoka
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 Jan. 2007 The Journal of Physical Chemistry B, 111(4), 864-869 (2007) M.Takayanagi, H.Okumura, M.Nagaoka
The Body-Centered Cubic Structure of Methyllithium Tetramer Crystal: Staggered Methyl Conformation by Electrostatic Stabilization via Intra-Tetramer Multipolarization Jun. 2006 The Journal of Physical Chemistry B, 110(25), 12640-12644 (2006) Y.Ohta, A.Demura, T.Okamoto, H.Hitomi, M.Nagaoka
Nanochannel-Promoted Polymerization of Substituted Acetylenes in Porous Coordination Polymers May 2006 Angewandte Chemie International Edition, 45(25), 4112-4116 (2006) T.Uemura, R.Kitaura, Y.Ohta, M.Nagaoka, S.Kitagawa
Transition-State Characterization of Ammonia Ionization Process in Aqueous Solution via Free-Energy Gradient Method Mar. 2006 The Journal of Physical Chemistry A, 110(13), 4555-4563 (2006) M.Nagaoka, Y.Nagae, Y.Koyano, Y.Oishi
Theoretical Study on Stabilities of N-terminal Partial Chains from Apo-Myoglobin Feb. 2006 Chemical Physics Letters, 421(1-3), 300-304 (2006) M.Takayanagi, I.Yu, M.Nagaoka
Coarse-Grained Approach to Nonequilibrium Molecular Dynamics: Application to Relaxation Process of Vibrationally Excited Hydrogen Fluoride in Aqueous Solution May 2005 Chemical Physics Letters, 407, 444-449 (2005) T.Okamoto, M.Nagaoka
Slowdown of Water Diffusion around Protein in Aqueous Solution with Ectoine Apr. 2004 Chemical Physics Letters, 388, 316-321 (2004) I.Yu, M.Nagaoka
Ab Initio Study of Noncatalytic Beckmann Rearrangement and Hydrolysis of Cyclohexanone-Oxime in Subcritical and Supercritical Water Using the Polarizable Continuum Model Aug. 2003 Journal of Molecular Structure (Theochem), 639, 137-150 (2003) Y.Yamaguchi, N.Yasutake, M.Nagaoka
Hydrated Structure of Ammonia-Water Molecule Pair via the Free Energy Gradient Method: Realization of Zero Gradient and Force Balance on Free Energy Surfaces Jul. 2003 Journal of Chemical Physics, 119, 7972-7978 (2003) Y.Nagae, Y.Oishi, N.Naruse, M.Nagaoka
Structure Optimization of Solute Molecules via Free Energy Gradient Method Jun. 2003 Bulletin of The Korean Chemical Society, 24, 805-808 (2003) M.Nagaoka
Kramers-Fokker-Planck Equation for Polyatomic Molecules Sep. 2002 Journal of Chemical Physics, 117, 5594-5606 (2002) M.Nagaoka, T.Okamoto, Y.Maruyama
Toward Quantum Chemodynamics in Condensed Phase via Stochastic Quantization Method Apr. 2002 Recent Advances in Quantum Monte Calro Methods II, 254-278 (2002) M.Nagaoka, K.Suenobu
Ab Intio Study of Ammonia Adsorption States on an Ice Surface II: Theoretical Characterization of the Surface Bound State Dec. 2001 Chemical Physics Letters, 350, 141-146 (2001) N.Hashimoto, Y.Hara, M.Nagaoka
Ab Intio Study of Ammonia Adsorption States on an Ice Surface I : Structures, Adsorption Energies and Linear Dependences on Coverage Rate Nov. 2001 Chemical Physics Letters, 348, 107-114 (2001) Y.Hara, N.Hashimoto, M.Nagaoka
Transition-State Optimization by the Free Energy Gradient Method : Application to Aqueous phase Menshutkin Reaction between Ammonia and Methyl Chloride Nov. 2001 Chemical Physics Letters, 348, 350-356 (2001) H.Hirao, Y.Nagae, M.Nagaoka
On Vibrational Cooling upon Photodissociation of Carbonmonoxymyoglobin and its Microscopic Mechanism from the Viewpoint of Vibrational Modes of Heme Nov. 2001 Chemical Physics Letters,337, 151-157 (2001) I.Okazaki, Y.Hara, M.Nagaoka
Ab Initio Study of Proton Chemical Shift in Supercritical Methanol using Gas-Phase Approximation Oct. 2001 The Journal of Physical Chemistry A, 106, 404-410 (2001) Y.Yamaguchi, N.Yasutake, M.Nagaoka
Theoretical Prediction of Proton Chemical Shift in Supercritical Water using Gas-Phase Approximation May 2001 Chemical Physics Letters 340, 129-136 (2001) Y.Yamaguchi, N.Yasutake, M.Nagaoka
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 Jan. 2001 The Journal of Physical Chemistry B, 105, 3235-3244 (2001) T.Matsubara, T.Nagai, M.Nagaoka, T.Yamabe
Internal Heat Flux and Entropy Production Rate for Chemically Reacting System in Solution Dec. 2000 Progress of Theoretical Physics supplement, 138, 588-589 (2000) M.Nagaoka
Structure Optimization via Free Energy Grandient Method: Application to Glycine Zwitterion in Aqueous Solution Sep. 2000 Jounal of Chemical Physics, 113, 3519-3524 (2000) N.Okuyama-Yoshida, K.Kataoka, M.Nagaoka, T.Yamabe
Internal Temperature Concept for Fast Transient Dynamics of Chemical Species in Solution Jan. 2000 International Journal of Quantum Chemistry, 80, 117-124 (2000) T.Okamoto, Y.Maruyama, M.Nagaoka
Non-Markovian Stochastic Schrodinger Equation Nov. 1999 Journal of Chemical Physics, 111, 5676-5690 (1999) P.Gaspard, M.Nagaoka
Slippage of Initial Conditions for the Redfield Master Equation Oct. 1999 Journal of Chemical Physics, 111, 5668-5675 (1999) P.Gaspard, M.Nagaoka
Product Energy Distribution of Molecular Hydrogen Formed on Icy Mantles of Interstellar Dust Aug. 1999 The Astrophysical Journal, 520, 724-731 (1999) J.Takahashi, K.Masuda, M.Nagaoka
Inertia Ratchets:A Numerical Study versus Theory Aug. 1999 Physical Review E, 59, 1417-1424 (1999) B.Lindner, L.Schimansky-Geier, P.Reimann, P.Hanggi, M.Nagaoka
The Faster Conversion of Ethene Thiol than Vinyl Alcohol in Tautomerization Reactions in Aqueous Solution --- Theoretical Prediction --- Aug. 1999 Journal of Molecular Structure (THEOCHEM), 461-462, 581-588 (1999) K.Suenobu, M.Nagaoka, T.Yamabe
Kinetic Lattice Model for Long-Time Chemical Phenomena: Introduction of Time-Scale into Monte Carlo Simulation Jun. 1999 Molecular Simulation 21, 343-355 (1999) M.Nagaoka, K.Suenobu, T.Yamabe
Characteristics of Numerical Realization via Stochastic Partial Differential Equation: An Application to Density Matrix Calculation Apr. 1999 International Journal of Quantum Chemistry, 74, 653-660 (1999) Y.Saito, M.Nagaoka
The Formation Mechanism of Molecular Hydrogen on Icy Mantles of Interstellar Dust Dec. 1998 Monthly Notices of Royal Astronomical Society, 306, 20-30 (1998) J.Takahashi, K.Masuda, M.Nagaoka
Quantum Mechanical Treatment for the Diffusion Process of a Hydrogen Atom on the Amorphous Water Ice Surface Dec. 1998 International Journal of Quantum Chemistry,70, 379-385 (1998) J.Takahashi, M.Nagaoka, K.Masuda
Kinetic Lattice Model for Long-Time Chemical Phenomena: Crystallization Dynamics of Optical Isomers in Solution Nov. 1998 AIP Conference Proceedings (Slow Dynamics in Complex Systems) 469, 297-298 (1998) M.Nagaoka, K.Suenobu, T.Yamabe
Ab Initio Molecular Orbital Study on Molecular and Hydration Structures of Ectoine Aug. 1998 The Journal of Physical Chemistry A, 102, 7505-7511 (1998) K.Suenobu, M.Nagaoka, T.Yamabe, S.Nagata
"Statistical-Mechanical" Understanding of Chemical-Reaction Mechanism in Solution: Energy Fluctuation and Heat Capacities for Isomerization of Formamidine in Aqueous Solution Aug. 1998 International Journal of Quantum Chemistry, 70, 133-145 (1998) M.Nagaoka, Y.Okuno, T.Yamabe
Origin of the Transition State on the Free Energy Surface: Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution Jun. 1998 Journal of Physical Chemistry A, 102, 8202-8208 (1998) M.Nagaoka, N.Okuyama-Yoshida, T.Yamabe
Transition-State Optimization on Free Energy Surfaces: Toward Solution Chemical Reaction Ergodography Apr. 1998 International Journal of Quantum Chemistry, 70, 95-103 (1998) N.Okuyama-Yoshida, M.Nagaoka, T.Yamabe
Potential Energy Function for Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution Jan. 1998 The Journal of Physical Chemistry A, 102, 285-292 (1998) N.Okuyama-Yoshida, M.Nagaoka, T.Yamabe
Lithium Diffusion in LixCoO2 Electrode Materials Dec. 1997 Bulletin of Chemical Society of Japan, 71, 2259-2265 (1997) G.Nuspl, M.Nagaoka, K.Yoshizawa, T.Yamabe
Experimental and Theoretical Study on Isomerization of Allyl Thiocyanate to Allyl Isothiocyanate May. 1997 Jounral of Heteroatom Chemistry, 8, 35-43 (1997) M.Kotani, Y.Shigetomi, M.Imada, M.Oki, M.Nagaoka
Study on "Regurality" of Barrier Recrossing Motion Dec. 1996 Journal of Chemical Physics, 105, 10838-1084 (1996) T.Komatsuzaki, M.Nagaoka
A Dividing Surface Free from a Barrier Recrossing Motion in Many-Body Systems Nov. 1996 Chemical Physics Letters, 265, 91-98 (1996) T.Komatsuzaki, M.Nagaoka
On the Hydronium ion Catalyzed Mechanism in Vinyl Alcohol-Acetaldehyde Isomerization: Ab Initio Molecular Orbital Theory and Monte Carlo Simulation Oct. 1996 Journal of American Chemical Society, 119, 8023-8030 (1996) M.Nagaoka, K.Suenobu, T.Yamabe
A Microscopic Frictional Theory for Reactions in Condensed Phases: Influence of Nonlinear Couplings Oct. 1996 Journal of Chemical Physics, 105, 13, 5431-5445 (1996) M.Nagaoka, N.Yoshida, T.Yamabe
On the Equivalence Between the Microscopic Frictional Theory and Transition-State Theory Oct. 1996 International Journal of Quantum Chemistry, 60, 287-295 (1996) M.Nagaoka, N.Yoshida, T.Yamabe
Stochastic Path-Integral Method for Chemical Reaction Dynamics: Application to the Full 3D H3 System Aug. 1996 International Journal of Quantum Chemistry, 30, 91-98 (1996) M.Nagaoka
Deviation of the TST Rate Constant through the Nonlinear Couplings Jul. 1995 Journal of Molecular Liquids, 65/66, 289-292 (1995) M.Nagaoka, N.Yoshida, T.Yamabe
Chemical Reaction Molecular Dynamics Simulation and Energy Transfer of Formamidine in Aqueous Solution Jul. 1994 The Journal of Physical Chemistry, 98, 12506-12515 (1994) M.Nagaoka, Y.Okuno, T.Yamabe
A Microscopic Theory for Solution Chemical Reactions: Introduction of Reactant and Medium Structures into Generalized Langevin Equation Formalism Sep. 1994 International Journal of Quantum Chemistry, 51, 519-527 (1994) M.Nagaoka, Y.Okuno, N.Yoshida, T.Yamabe
Extended Transition State Theory and Constant Energy Chemical Reaction Molecular Dynamics Method for Liquid-Phase Chemical Recations Aug. 1992 Journal of Chemical Physics, 97, 8143-8155 (1992) M.Nagaoka, Y.Okuno, T.Yamabe
Dynamic Transition State in the Constant Energy Scheme CRMD Simulation and the Relative Velocity Correlation Function Aug. 1992 Chemical Physics Letters, 196, 197-201 (1992) M.Nagaoka, Y.Okuno, T.Yamabe
Ab Initio Calculations and the Chemical Reaction Molecular Dynamics Simulation Jul. 1992 Canadian Journal of Chemistry, 70, 377-387 (1992) M.Nagaoka, Y.Okuno, T.Yamabe, K.Fukui
A Heuristic Potential Function for Intramolecular and Intrasupermolecular Chemical Reaction in Formamidine-Water System Jul. 1992 International Journal of Quantum Chemistry, 42, 889-905 (1992) M.Nagaoka, Y.Okuno, T.Yamabe, K.Fukui
The Chemical Reaction Molecular Dynamics Method and the Dynamic Transition State: Proton Transfer Reaction in Formamidine and Water Solvent System Jul. 1990 Journal of American Chemical Society, 113, 769-778 (1990) M.Nagaoka, Y.Okuno, T.Yamabe