T. Matsubara

发表

ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition

K. Morokuma, M. Svensson, S. Humbel, 1996 .

EHMO investigation of trans effects in dihydrogen evolution reaction of trans-[IrL(H)(SnCl3)4]3− (LCl− and SnCl3−) with hydrochloric acid

S. Shinoda, T. Matsubara, Yasukazu Saito, 1991 .

Ab initio molecular orbital studies of elementary reactions and homogeneous catalytic cycles with organometallic compounds

K. Morokuma, D. Musaev, T. Matsubara, 1995 .

Density functional study of the binding of the cyclen-coordinated M(II) (M=Zn, Cu, Ni) complexes to the DNA base. Why is Zn better to bind?

K. Hirao, T. Matsubara, 2002 .

Density Functional Study of σ Bond Cleavage in P–P Multiple Bond of Phosphinophosphinidene

T. Matsubara, Keisuke Shirasaka, 2021, Journal of Computer Chemistry, Japan -International Edition.

A proposal of the source and the evolution of the bubble in the glass melts. Molecular orbital and molecular dynamics studies

K. Hirao, T. Matsubara, H. Nitta, 2003 .

Highly active, homogeneous catalysis by polyoxometalate-assisted N-heterocyclic carbene gold(I) complexes for hydration of diphenylacetylene

T. Matsubara, N. C. Kasuga, K. Nomiya, 2019, Molecular Catalysis.

Ruthenium-Catalyzed Addition of Terminal Alkynes to Alkynylstannanes with Migration of the Stannyl Group

T. Matsubara, Y. Kawakami, T. Tsuchimoto, 2006 .

A Theoretical Insight into the Interaction of Fatty Acids Involved in Royal Jelly with the Human Estrogen Receptor β

M. Aida, T. Matsubara, H. Sugimoto, 2008 .

Computational Study on the Mechanism of the Electron-Transfer-Induced Repair of the (6–4) T–T Photoproduct of DNA by Photolyase: Possibility of a Radical Cation Pathway

H. Yamada, T. Matsubara, Daichi Hayashi, 2014 .

Computational Study of the Binding Mechanism of Complement C3b with Antigen

T. Matsubara, C. Sasamoto, 2013 .

B≡B Triple Bond of Newly Synthesized Diboryne Can Take a Different Mechanism for the σ Bond Activation of Polar and Nonpolar Molecules. A Quantum Mechanical Study

T. Matsubara, Ryouga Yamasaki, Tomonori Hori, 2018, Bulletin of the Chemical Society of Japan.

Synthesis and structures of polysilacage compounds containing a silicon–silicon inter-element linkage

T. Hiyama, T. Yamabe, T. Matsubara, 2000 .

Catalysis of phosphine-coordinated rhodium(I) complexes for 2-propanol dehydrogenation

T. Matsubara, Yasukazu Saito, 1994 .

THEORETICAL STUDIES OF ETHYLENE POLYMERIZATION REACTIONS CATALYZED BY ZIRCONIUM AND TITANIUM CHELATING ALKOXIDE COMPLEXES

K. Morokuma, D. Musaev, R. Froese, 1997 .

Density Functional Study of the Mechanism of C⋮C, O−H, and N−H Bond Activation at the PdX (X = Sn, Si, C) Bonds of the (PH3)2PdXH2Complexes

T. Matsubara, 2001 .

Computational study of the effects of steric hindrance on amide bond cleavage.

T. Matsubara, Chikako Ueta, 2014, The journal of physical chemistry. A.

Photocatalysis of tin(II)-coordinated iridium complexes for energy storing with quantum yield higher than unity in 2-propanol dehydrogenation

T. Matsubara, Yasukazu Saito, T. Yamakawa, 1991 .

THEORETICAL STUDY OF PD(II)- AND NI(II)-CATALYZED ALTERNATING COPOLYMERIZATION OF CARBON MONOXIDE WITH ETHYLENE

K. Morokuma, M. Svensson, T. Matsubara, 1996 .

Quantum Mechanical and Molecular Dynamics Studies of the Reaction Mechanism of the Nucleophilic Substitution at the Si Atom.

T. Matsubara, Tomoyoshi Ito, 2016, The journal of physical chemistry. A.

Synthesis and Structures of Polysilacage Compounds Containing a Silicon—Silicon Inter‐element Linkage

T. Hiyama, T. Yamabe, T. Matsubara, 2001 .

Thermo- and photocatalytic dehydrogenation of 2-propanol with [RuL(SnCl3)5]4− (LCl− or SnCl3−) complexes

S. Shinoda, T. Matsubara, Yasukazu Saito, 1993 .

Mechanism of 2-propanol dehydrogenation catalyzed by tin(II)-coordinated iridium(III) complexes

S. Shinoda, T. Matsubara, Yasukazu Saito, 1991 .

Polyoxometalate-Assisted, One-Pot Synthesis of a Pentakis[(triphenylphosphane)gold]ammonium(2+) Cation Containing Regular Trigonal-Bipyramidal Geometries of Five Bonds to Nitrogen.

Shinya Sato, T. Matsubara, K. Endo, 2018, Inorganic chemistry.

Density Functional Study on Highly Ortho-Selective Addition of an Aromatic CH Bond to Olefins Catalyzed by a Ru(H)2(CO)(PR3)3 Complex

K. Morokuma, T. Matsubara, N. Koga, 2000 .

Density Functional Study on Activation of ortho-CH Bond in Aromatic Ketone by Ru Complex. Role of Unusual Five-Coordinated d6 Metallacycle Intermediate with Agostic Interaction

K. Morokuma, T. Matsubara, N. Koga, 1998 .

Theoretical Study of the Heterolytic σ Bond Cleavage on the Ge═O Bond of Germanone. An Insight into the Driving Force from Both Electronic and Dynamical Aspects.

T. Matsubara, Tomoyoshi Ito, 2017, The journal of physical chemistry. A.

Quantum chemical study of the interaction of the short-chain poly(oxyethylene)s CH3(OCH2CH2)mOCH3 (C1EmC1; m = 1 and 2) with a water molecule in the gas phase and in solutions.

M. Aida, T. Matsubara, Takanori Harada, 2006, The journal of physical chemistry. A.

A TEST OF THE NEW INTEGRATED MO + MM (IMOMM) METHOD FOR THE CONFORMATIONAL ENERGY OF ETHANE AND N-BUTANE

Keiji Morokuma, Toshiaki Matsubara, K. Morokuma, 1996 .

Enantiomer-enantiomer interaction on N-monodemethylation of diuretic in rat liver microsomes.

T. Matsubara, T. Chikai, M. Nakano, 1993, Drug metabolism and disposition: the biological fate of chemicals.

A Quantum Chemical Study of the Catalysis for Cytidine Deaminase: Contribution of the Extra Water Molecule

Misako Aida, Toshiaki Matsubara, Masashi Ishikura, 2006, Journal of Chemical Information and Modeling.

A Quantum Chemical Study of the Catalysis for Cytidine Deaminase: Contribution of the Extra Water Molecule.

M. Aida, T. Matsubara, Masashi Ishikura, 2006 .

The ONIOM molecular dynamics method for biochemical applications : cytidine deaminase.

Michel Dupuis, Misako Aida, Toshiaki Matsubara, 2007 .

ONIOM Study of the Mechanism of the Enzymatic Hydrolysis of Biodegradable Plastics

M. Aida, Y. Sakae, H. Kondo, 2009 .

Dynamic Effects on the Ionization-Induced Reactions of Methyl Halides: Quantum Mechanical and Molecular Dynamics Studies.

T. Matsubara, 2023, The journal of physical chemistry. A.

Ab Initio MO Study of the Full Cycle of Olefin Hydroformylation Catalyzed by a Rhodium Complex, RhH(CO)2(PH3)2

K. Morokuma, T. Matsubara, N. Koga, 1997 .

Application of the New “Integrated MO + MM” (IMOMM) Method to the Organometallic Reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph)

Keiji Morokuma, Nobuaki Koga, Toshiaki Matsubara, 1996 .

Effect of Procedures to Insert Nuclei on Ventilation in the Pearl Oyster Pinctada fucata martensii

T. Matsubara, Ken‐ichi Yamamoto, T. Handa, 2010 .

Change on Ventilation Volume in the Pearl Oyster Pinctada fucata martensii Associated with Feeding

T. Matsubara, Ken‐ichi Yamamoto, T. Handa, 2010 .

ONIOM Study of the Mechanism of Olefin Hydrogenation by the Wilkinson's Catalyst : Reaction Paths and Energy Surfaces of trans- and cis-Forms

T. Matsubara, R. Takahashi, Saori Asai, 2013 .

Importance of the apical site of the (H2PC2H4PH2)Pd complex on the elementary reactions. A density functional study

K. Hirao, T. Matsubara, 2002 .

An insight into the environmental effects of the pocket of the active site of the enzyme. Ab initio ONIOM‐molecular dynamics (MD) study on cytosine deaminase

Michel Dupuis, Misako Aida, Toshiaki Matsubara, 2008, J. Comput. Chem..