Academic career
| 1995.9 | Graduated from Dr. Course, Rutgers University
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| 1995.9 | Ph. D., Rutgers University
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| 1995.10 - | Instructor, Kyoto University, Institute for Chemical Research
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| 2003.10 - | Associate Professor, Kyoto University, Institute for Chemical Research |
Research field
Physical Chemistry, Solution Chemistry
Current research
- Structure, Reaction, and Dynamics of Supercritical Water and Fluids
- Development of NMR Apparatus Applicable at High-Temperature and High-Pressure Extreme Conditions
- Development of Solution Theory Applicable over a Wide Range of Thermodynamic Conditions
Selected publications
- Sakuraba, S.; Matubayasi, N., Distribution-Function Approach to Free Energy Computation J. Chem. Phys. 135, 114108 (11 pages) (2011)
- Yasaka, Y.; Klein, M. L.; Nakahara, M.; Matubayasi, N., Exploring the Reorientation of Benzene in an Ionic Liquid via Molecular Dynamics: Effect of Temperature and Solvent Effective Charge on the Slow Dynamics J. Chem. Phys. 134, 191101 (4 pages) (2011)
- Karino, Y.; Matubayasi, N., Free-Energy Analysis of Hydration Effect on Protein with Explicit Solvent: Equilibrium Fluctuation of Cytochrome c J. Chem. Phys. 134, 041105 (4 pages) (2011)
- Yamaguchi, T.; Yamada, Y.; Matsuoka, T.; Koda, S.; Yasaka, Y.; Matubayasi, N., Frequency-Domain Investigation of the Ionic Mobility of Triflate Salts in Tetrahydrofuran J. Phys. Chem. B 115, 12558–12565 (2011)
- Shintani, M.; Yoshida, K.; Sakuraba, S.; Nakahara, M.; Matubayasi, N., NMR-NOE and MD Simulation Study on Phospholipid Membranes: Dependence on Membrane Diameter and Multiple Time Scale Dynamics J. Phys. Chem. B 115, 9106–9115 (2011)
- Takahashi, H.; Maruyama, K.; Karino, Y.; Morita, A.; Nakano, M.; Jungwirth, P.; Matubayasi, N., Energetic Origin of Proton Affinity to the Air/Water Interface J. Phys. Chem. B 115, 4745–4751 (2011)
- Kimura, H.; Nakahara, M.; Matubayasi, N., In Situ Kinetic Study on Hydrothermal Transformation of D-Glucose into 5-Hydroxymethylfurfural through D-Fructose with 13C NMR J. Phys. Chem. A 115, 14013–14021 (2011)
- Deguchi, H.; Kubota, Y.; Furukawa, H.; Yagi, Y.; Imai, Y.; Tatsumi, M.; Yamazaki, N.; Watari, N.; Hirata, T.; Matubayasi, N.; Kameda, Y., Hydration Structure around CO2 Captured in Aqueous Amine Solutions Observed by High Energy X-ray Scattering Int. J. Greenhouse Gas Control 5, 1533-1539 (2011)
- Saito H, Matubayasi N, Nishikawa K, Nagao H, Hydration property of globular proteins: An analysis of solvation free energy by energy representation method Chem. Phys. Lett. 497, 218-222 (2010)
- Karino Y, Fedorov M V, Matubayasi N, End-point calculation of solvation free energy of amino-acid analogs by molecular theories of solution Chem. Phys. Lett. 496, 351-355 (2010)
- Yoshida K, Matubayasi N, Uosaki Y, Nakahara M, Scaled Polynomial Expression for Self-Diffusion Coefficients for Water, Benzene, and Cyclohexane over a Wide Range of Temperatures and Densities J. Chem. Eng. Data 55, 2815-2823 (2010)
- Hayashi K, Matubayasi N, Jiang C, Yoshimura T, Majumdar S, Sasamori T, Tokitoh N, Kawabata T, Insights into the Origins of Configurational Stability of Axially Chiral Biaryl Amines with an Intramolecular N-H-N Hydrogen Bond J. Org. Chem. 75, 5031–5036 (2010)
- Yasaka Y, Wakai C, Matubayasi N, Nakahara M, Controlling the Equilibrium of Formic Acid with Hydrogen and Carbon Dioxide Using Ionic Liquid J. Phys. Chem. A 114, 3510–3515 (2010)
- Iwase H, Matubayasi N, Kameda Y, Itoh K, Otomo T, Nakahara M, Newly Designed Neutron Diffraction Cell for Fluids at High Temperatures and High Pressures Japanese Journal of Applied Physics 49, 016602 (3 pages) (2010)
- Yoshida K, Matubayasi N, Uosaki Y, Nakahara M, Self-Diffusion in Supercritical Water and Benzene in High-Temperature High-Pressure Conditions Studied by NMR and Dynamic Solvation-Shell Model Journal of Physics: Conference Series 215, 012093 (6 pages) (2010)
- Takahashi H, Matubayasi N, Nakano M, Development of a Quantum Chemical Method Combined with a Theory of Solutions -- Free-Energy Calculation for Chemical Reactions by Condensed Phase Simulations Advances in Quantum Chemistry 59, 283-351 (2010)
- Matubayasi N, Free-Energy Analysis of Solvation with the Method of Energy Representation Frontiers in Bioscience 14, 3536-3549 (2009).
- Yoshida K, Matubayasi N, Nakahara M, Self-Diffusion Coefficients for Water and Organic Solvents in Extremely Low-Density Supercritical States J. Mol. Liq. 147, 96-101 (2009).
- Takahashi H, Matubayasi N, Nakano M, A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics Solvation Effects on Molecules and Biomolecules, edited by S. Canuto, Springer, 2008; ISBN: 978-1-4020-8269-6
- Takahashi H, Ohno H, Kishi R, Nakano M, Matubayasi N, Computation of the Free Energy Change Associated with One-Electron Reduction of Coenzyme Immersed in Water: A Novel Approach within the Framework of the Quantum Mechanical/Molecular Mechanical Method Combined with the Theory of Energy Representation J. Chem. Phys. 129, 205103 (14 pages) (2008).
- Yoshida K, Matubayasi N, Nakahara M, Self-Diffusion Coefficients for Water and Organic Solvents at High-Temperatures along the Coexistence Curve J. Chem. Phys. 129, 214501 (9 pages) (2008).
- Yasaka Y, Wakai C, Matubayasi N, Nakahara M, Water as an In-situ NMR Indicator for Impurity Acids in Ionic Liquids Analytical Chemistry 81, 400-407 (2008).
- Chau P-L, Tu K-M, Liang K K, Chan S L, Matubayasi N, Free-Energy Change of Inserting Halothane into Different Depths of a Hydrated DMPC Bilayer Chem. Phys. Lett. 462, 112-115 (2008).
- Matubayasi N, Free Energy of Solvation in the Energetic Perspective Computation in Modern Science and Engineering, Proceedings of International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) Vol 2, Part A, 342-345 (2008).
- Morooka S, Matubayasi N, Nakahara M, Hydrothermal C-C Bond Formation and Disproportionation of Acetaldehyde with Formic Acid J. Phys. Chem. A 112, 6950-6959 (2008).
- Matubayasi N, Shinoda W, Nakahara M, Free-Energy Analysis of the Molecular Binding into Lipid Membrane with the Method of Energy Representation J. Chem. Phys. 128, 195107 (13 pages) (2008).
- Takahashi H, Ohno H, Kishi R, Nakano M, Matubayasi N, Computation of the Reduction Free Energy of Coenzyme in Aqueous Solution by the QM/MM-ER Method Chem. Phys. Lett. 456, 176-180 (2008).
- Otomo T, Iwase H, Kameda Y, Matubayasi N, Itoh K, Ikeda S, Nakahara M, Partial Pair Correlation Functions of Low-Density Supercritical Water Determined by Neutron Diffraction with the H/D Isotopic Substitution Method J. Phys. Chem. B 112, 4687-4693 (2008).
- Takahashi H, Ohno H, Yamauchi T, Kishi R, Furukawa S, Nakano M, Matubayasi N, Investigation of the Dominant Hydration Structures among the Ionic Species in Aqueous Solution: Novel Quantum Mechanics/Molecular Mechanics Simulations Combined with the Theory of Energy Representation J. Chem. Phys. 128, 064507 (12 pages) (2008).
- Giordani C, Wakai C, Yoshida K, Okamura E, Matubayasi N, Nakahara M, Cholesterol Location and Orientation in Aqueous Suspension of Large Unilamellar Vesicles of Phospholipid Revealed by Intermolecular Nuclear Overhauser Effect J. Phys. Chem. B 112, 2622 -2628 (2008).
- Matubayasi N, Kinoshita M, Nakahara M, Hydration Free Energy of Hard-Sphere Solute over a Wide Range of Size Studied by Various Types of Solution Theories Condensed Matter Physics 10, 471-480 (2007).
- Yoshida K, Matubayasi N, Nakahara M, Solvation shell dynamics studied by molecular dynamics simulation in relation to the translational and rotational dynamics of supercritical water and benzen J. Chem. Phys. 127, 174509 (13 pages) (2007).
- Yasaka Y, Wakai C, Matubayasi N, Nakahara M, Rotational Dynamics of Water and Benzene Controlled by Anion Field in Ionic Liquids: 1-Butyl-3-Methylimidazolium Chloride and Hexafluorophosphate J. Chem. Phys. 127, 104506 (8 pages) (2007).
- Yasaka Y, Kubo M, Matubayasi N, Nakahara M, High-sensitivity Raman Spectroscopy of Supercritical Water and Methanol over a Wide Range of Density Bull. Chem. Soc. Japan 80, 1764-1769 (2007).
- Matubayasi N, Morooka S, Nakahara M, Takahashi H, Chemical Equilibrium of Formaldehyde and Methanediol in Hot Water: Free-Energy Analysis of the Solvent Effect J. Mol. Liq. 134, 58-63 (2007).
- Morooka S, Matubayasi N, Nakahara M, Kinetic Study on Disproportionations of C1 Aldehydes in Supercritical Water: Methanol from Formaldehyde and Formic Acid J. Phys. Chem. A 111, 2697-2705 (2007).
- Yasaka Y, Wakai C, Matubayasi N, Nakahara M, Slowdown of H/D Exchange Reaction Rate and Water Dynamics in Ionic Liquids: Deactivation of Solitary Water Solvated by Small Anions in 1-Butyl-3-Methylimidazolium Chloride J. Phys. Chem. A 111, 541-543 (2007).
- Yoshida K, Matubayasi N, Nakahara M, Ikeda T, Anai, T, A New High-Temperature Multinuclear-Magnetic-Resonance Probe for Structure, Dynamics, and Reaction in Supercritical Water JEOL News 42, 16-20 (2007).
- Tsujino Y, Wakai C, Matubayasi N, Nakahara M, Intermolecular Proton Transfer from Formaldehyde Intermediate to Anisole in Noncatalytic Pyrolysis: Phenol Produced without Hydrolysis Chem. Lett. 35, 1334-1335 (2006).
- Giordani C, Wakai C, Okamura E, Matubayasi N, Nakahara M, Dynamic and 2D NMR Studies on Hydrogen-Bonding Aggregates of Cholesterol in Low-Polarity Organic Solvents J. Phys. Chem. B 110, 15205-15211 (2006).
- Yasaka Y, Yoshida K, Wakai C, Matubayasi N, Nakahara M, Kinetic and Equilibrium Study on Formic Acid Decomposition in Relation to the Water-Gas-Shift Reaction J. Phys. Chem. B 110, 11082-11090 (2006).
- Yoshida K, Matubayasi N, Nakahara M, Self-diffusion of supercritical water in extremely low-density region J. Chem. Phys. 125, 074307 (7 pages) (2006).
- Shimizu S, McLaren W M, Matubayasi N, The Hofmeister effect and protein-salt interactions J. Chem. Phys. 124, 234905 (4 pages) (2006).
- Matubayasi N, Liang K K., Nakahara M, Free-energy analysis of solubilization in micelle J. Chem. Phys. 124, 154908 (13 pages) (2006).
- Shimizu S, Matubayasi N, Preferential hydration of proteins: A Kirkwood-Buff approac Chem. Phys. Lett. 420, 518-522 (2006).
- Kinoshita M, Matubayasi N, Harano Y, Nakahara M, Pair-correlation entropy of hydrophobic hydration: Decomposition into translational and orientational contributions and analysis of solute-size effects J. Chem. Phys. 124, 024512 (7 pages) (2006).
- Yoshida K, Wakai C, Matubayasi N, Nakahara M, A new high-temperature multinuclear-magnetic-resonance probe and the self-diffusion of light and heavy water in sub- and supercritical conditions J. Chem. Phys. 123, 164506 (10 pages) (2005).
- Takahashi H, Kawashima Y, Nitta T, Matubayasi N, A novel quantum mechanical/molecular mechanical approach to the free energy calculation for isomerization of glycine in aqueous solution J. Chem. Phys. 123, 124504 (9 pages) (2005).
- Morooka S, Wakai C, Matubayasi N, Nakahara M, Hydrothermal Carbon-Carbon Bond Formation and Disproportionations of C1 Aldehydes: Formaldehyde and Formic Acid J. Phys. Chem. A 109, 6610-6619 (2005).
- Nagai Y, Matubayasi N, Nakahara M, Mechanisms and Kinetics of Noncatalytic Ether Reaction in Supercritical Water. 2. Proton-Transferred Fragmentation of Dimethyl Ether to Formaldehyde in Competition with Hydrolysis J. Phys. Chem. A 109, 3558-3564 (2005).
- Nagai Y, Matubayasi N, Nakahara M, Mechanisms and Kinetics of Noncatalytic Ether Reaction in Supercritical Water. 1. Proton-Transferred Fragmentation of Diethyl Ether to Acetaldehyde in Competition with Hydrolysis J. Phys. Chem. A 109, 3550-3557 (2005).
- Okamura E, Ninomiya K, Futaki S, Nagai Y, Kimura T, Wakai C, Matubayasi N, Sugiura Y, Nakahara M, Real-time in-cell 19F NMR study on uptake of fluorescent and nonfluorescent 19F-octaarginines into human jurkat cells Chem. Lett. 34, 1064-1065 (2005).
- Yamaguchi T, Matubayasi N, Nakahara M, Nuclear magnetic resonance and molecular dynamics simulation study on the reorientational relaxation of solutes in supercritical methanol J. Mol. Liq. 119, 119-123 (2005).
- Matubayasi N, Nakahara M, An approach to the solvation free energy in terms of the distributions functions of the solute-solvent interaction energy J. Mol. Liq. 119, 23-29 (2005).
- Matubayasi N, Nakahara M, Hydrothermal reactions of formaldehyde and formic acid: Free-energy analysis of equilibrium J. Chem. Phys. 122, 74509 (2005).
- Okamura E, Wakai C, Matubayasi N, Sugiura Y, Nakahara M, Limited slowdown of endocrine-disruptor diffusion in confined fluid lipid membranes Phys. Chem. Lett. 93, 248101 (2004).
- Nagai Y, Morooka S, Matubayasi N, Nakahara M, Mechanisms and kinetics of acetaldehyde reaction in supercritical water: Noncatalytic disproportionation, condensation, and decarbonylation J. Phys. Chem. A 108, 11635-11643 (2004).
- Nakahara M, Matubayasi N, Physicochemistry of Water in Geological and Biological Systems
Structure, Dynamics, and Reactions of Supercritical Water
(2004)
- Takahashi H, Matubayasi N, Nakahara M, Nitta T, A quantum chemical approach to the free energy calculations in condensed systems: The QM/MM method combined with the theory of energy representation J. Chem. Phys. 121, 3989-3999 (2004).
- Yoshida K, Wakai C, Matubayasi N, Nakahara M, NMR Spectroscopic Evidence for an Intermediate of Formic Acid in the Water-Gas-Shift Reaction J. Phys. Chem. A 108, 7479-7482 (2004).
- Kimura T, Okamura E, Matubayasi N, Asami K, Nakahara M, NMR Study on the Binding of Neuropeptide Achatin-I to Phospholipid Bilayer: The Equilibrium, Location, and Peptide Conformation Biophysical J. 86, 375-385 (2004).
- Kubo M, Takizawa T, Wakai C, Matubayasi N, Nakahara M, Noncatalytic kinetic study on site-selective H/D exchange reaction of phenol in sub- and supercritical water J. Chem. Phys. 121, 960-969 (2004).
- Morooka S, Wakai C, Matubayasi N, Nakahara M, Acid-Catalyzed Hydrothermal Formation of Carbon-Carbon Bond in Glycolic Acid from a Series of Formaldehyde Producers Chem. Lett. 33, 624-625 (2004).
- Nagai Y, Matubayasi N, Nakahara M, Noncatalytic Disproportionation and Decarbonylation Reactions of Benzaldehyde in Supercritical Water Chem. Lett. 33, 622-623 (2004).
- Wakai C, Yoshida K, Tsujino Y, Matubayasi N, Nakahara M, Effect of Concentration, Acid, Temperature, and Metal on Competitive Reaction Pathways for Decarbonylation and Decarboxylation of Formic Acid in Hot Water Chem. Lett. 33, 572-573 (2004).
- Nagai Y, Matubayasi N, Nakahara M, Hot Water Induces an Acid-Catalyzed Reaction in Its Undissociated Form Bull. Chem. Soc. Japan 77, 691-697 (2004).
- Kimura T, Matubayasi N, Nakahara M, Side-Chain Conformational Thermodynamics of Aspartic Acid Residue in the Peptides and Achatin-I in Aqueous Solution Biophysical J. 86, 1124-1137 (2004).
- Usui Y, Wakai C, Matubayasi N, Nakahara M, Synthesis of Dimethyl Ether from Supercritical Methanol in the Presence of Aluminum Chem. Lett. 33, 394-395 (2004).
- Wakai C, Morooka S, Matubayasi N, Nakahara M, Carbon-Carbon Bond Formation in Glycolic Acid Generated Spontaneously from Dichloromethane in Hot Water Chem. Lett. 33, 302-303 (2004).
- Yamaguchi T, Matubayasi N, Nakahara M, NMR Study on the Reorientational Relaxation in Supercritical Alcohols J. Phys. Chem. A 108, 1319-1324 (2004).
- Matubayasi N, Nakahara M, Theory of solutions in the energy representation. III. Treatment of the molecular flexibility J. Chem. Phys. 119, 9686-9702 (2003).
- Nagai Y, Wakai C, Matubayasi N, Nakahara M, Noncatalytic Cannizzaro-type Reaction of Acetaldehyde in Supercritical Water Chem. Lett. 32, 310-311 (2003).
- Kimura T, Matubayasi N, Sato H, Hirata F, Nakahara M, Enthalpy and entropy decomposition of free-energy changes for side-chain conformations of aspartic acid and asparagine in acidic, neutral, and basic aqueous solutions J. Phys. Chem. B 106, 12336-12343 (2002).
- Matubayasi N, Nakahara M, Theory of solutions in the energy representation. II. Functional for the chemical potential J. Chem. Phys. 117, 3605-3616 (2002).
- Kubo M, Levy R M, Rossky P J, Matubayasi N, Nakahara M, Chloride ion hydration and diffusion in supercritical water using a polarizable water model J. Phys. Chem. B 106, 3979-3986 (2002).
- Yamaguchi T, Matubayasi N, Nakahara M, A mode-coupling approach to the attractive interaction effect on the solute diffusion in liquids J. Chem. Phys. 115, 422-432 (2001)
- Nakahara M,Matubayasi N, Wakai C, Tsujino Y, Structure and dynamics of water: from ambient to supercritical J. Mol. Liq. 90, 75-83 (2001)
- Matubayasi N, Nakao N, Nakahara M, Structural study of supercritical water. III. Rotational dynamics J. Chem. Phys. 114, 4107-4115 (2001)
- Matubayasi N, Nakahara M, Association and dissociation of nonpolar solutes in super- and subcritical water J. Phys. Chem. B 104, 10352-10358 (2000)
- Matubayasi N, Nakahara M, Theory of solutions in the energy representation. I. Formulation J. Chem. Phys. 113, 6070-6081 (2000)
- Sato H, Matubayasi N,Nakahara M, Hirata F, Which carbon oxide is more soluble? Ab initio study on carbon monoxide and carbon dioxide in aqueous solution Chem. Phys. Lett. 323, 257-262 (2000)
- Matubayasi N, Nakahara M, Super- and subcritical hydration of nonpolar solutes. I. Thermodynamics of hydration J. Chem. Phys. 112, 8089-8109 (2000)
- Wakai C, Saito H, Matubayasi N, Nakahara M, Tumbling and spinning diffusions of acetonitrile in water and organic solvents J. Chem. Phys. 112, 1462-1473 (2000)
- Wakai C, Matubayasi N, Nakahara M, Pressure effect on hydrophobic hydration: Rotational dynamics ofbenzene J. Phys. Chem. A 103, 6685-6690 (1999)
- Matubayasi N,Wakai C,Nakahara M, Structural study of supercritical water. II. Computer simulations J. Chem. Phys. 110, 8000-8011 (1999)
- Tsujino Y, Wakai C, Matubayasi N, Nakahara M, Noncatalytic Cannizzaro-type Reaction of Formaldehyde in Hot Water Chem. Lett. 1999, 287-288 (1999)
- Matubayasi N,Nakahara M, Reversible molecular dynamics for rigid bodies and hybrid Monte Carlo J. Chem. Phys. 110, 3291-3301 (1999)
- Murphy L R,Matubayasi N, Payne V A, Levy R M, Protein hydration and unfolding -- insights from experimental partial specific volumes and unfolded protein models Folding & Design 3, 105-118 (1998)
- Matubayasi N,Gallicchio E,Levy R M, On the local and nonlocal components of solvation thermodynamics and their relation to solvation shell models J. Chem. Phys. 109, 4864-4872 (1998)
- Matubayasi N,Wakai C,Nakahara M, Structural study of supercritical water. I. Nuclear magnetic resonancespectroscopy J. Chem. Phys. 107, 9133-9140 (1997)
- Okamura E, Wakai C, Matubayasi N, Nakahara M, 14N NMR Spectra Sensitively Reflect Surface Curvature and Segmental Motion of Hydrophilic Headgroups in Lipid Bilayers and Micelles Chem. Lett. 1997, 1061-1062 (1997)
- Payne V A, Matubayasi N,Murphy L R,Levy R M, Monte Carlo Study of the Effect of Pressure on Hydrophobic Association J. Phys. Chem. B 101, 2054-2060 (1997)
- Matubayasi N,Wakai C,Nakahara M, NMR Study of Water Structure in Super- and Subcritical Conditions Phys. Rev. Lett. 78, 2573-2576 (1997)
- Matubayasi N, Mean-field theory of solutions: Chemical potential and solution structure in the superposition approximation J. Chem. Phys. 107, 5265-5278 (1996)
- Matubayasi N, Levy R M, Thermodynamics of Hydration Shell. 2. Excess Volume and Compressibility of a Hydrophobic Solute J. Phys. Chem. 100, 2681-2688 (1996)
- Nakahara M, Wakai C, Yoshimoto Y, Matubayasi N, Dynamics of Hydrophobic Hydration of Benzene J. Phys. Chem. 100, 1345-1349 (1996)
- Nakahara M, Wakai C, Matubayasi N, Jump in the Rotational Mobility of Benzene Induced by the Clathrate Hydrate Formation J. Phys. Chem. 99, 1345-1349 (1995)
- Matubayasi N, Reed L H, Levy R M, Thermodynamics of Hydration Shell. 1. Excess Energy of a Hydrophobic Solute J. Phys. Chem. 98, 10640-10649 (1994)
- Matubayasi N, Matching-mismatching of Water Geometry and Hydrophobic Hydration J. Am. Chem. Soc. 116, 1450-1456 (1994)
- Matubayasi N, Nakahara M, Dynamics in regular solutions: Concentration and viscosity dependence of orientational correlation time of a benzene molecule J. Chem. Phys. 94, 653-661 (1991)
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