H. Yamataka

发表

How does an S(N)2 reaction take place in solution? Full ab initio MD simulations for the hydrolysis of the methyl diazonium ion.

Takeshi Ishikawa, Yuto Komeiji, Yuji Mochizuki, 2008, Journal of the American Chemical Society.

Does amination of formaldehyde proceed through a zwitterionic intermediate in water? Fragment molecular orbital molecular dynamics simulations by using constraint dynamics.

T. Nakano, Y. Komeiji, Y. Mochizuki, 2010, Chemistry.

Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient

Yuto Komeiji, Yuji Mochizuki, Hiroshi Yamataka, 2011 .

A fully quantum mechanical simulation study on the lowest n-π* state of hydrated formaldehyde

Takeshi Ishikawa, Yuto Komeiji, Yuji Mochizuki, 2007 .

Molecular dynamics simulations and mechanism of organic reactions: non-TST behaviors

H. Yamataka, 2010 .

Ab initio molecular dynamics studies on substitution vs electron transfer reactions of substituted ketyl radical anions with chloroalkanes: how do the two products form in a borderline mechanism?

M. Aida, M. Dupuis, H. Yamataka, 2003 .

Critical assessment of the hybrid QM/MM-pol-vib approach: Small water clusters using polarizable flexible water potentials

Michel Dupuis, Hiroshi Yamataka, Misako Aida, 2000 .

Ab initio MD simulations of a prototype of methyl chloride hydrolysis with explicit consideration of three water molecules: a comparison of MD trajectories with the IRC path

M. Aida, M. Dupuis, H. Yamataka, 1999 .

Thermal Isomerization at a C=N Double Bond: How Does the Mechanism Vary with the Substituent?

S. C. Ammal, H. Yamataka, T. Asano, 2005 .

Stereoelectronic effect in the capture reaction of the 1,2-dimesityl-2-phenylvinyl radical

C. Galli, H. Yamataka, Z. Rappoport, 1999 .

Reactivity in radical abstraction reactions: Application of the curve crossing model

S. Nagase, H. Yamataka, A. Pross, 1991 .

Ab initio calculations of hydrogen transfers: a computational test of variations in the transition-state structure and the coefficient of rate-equilibrium correlation

S. Nagase, H. Yamataka, 1988 .

Molecular Dynamics Simulations and Mechanism of Organic Reactions: Non-TST Behaviors

H. Yamataka, 2011 .

Experimental study on the reaction pathway of α‐haloacetophenones with nucleophiles: direct substitution or carbonyl addition?

H. Yamataka, Mika Katayama, Keita Sasagawa, 2012 .

Computational study on the reaction pathway of α-bromoacetophenones with hydroxide ion: possible path bifurcation in the addition/substitution mechanism.

Makoto Sato, H. Yamataka, Shuhei Itoh, 2011, The Journal of organic chemistry.

Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations

M. Aida, M. Dupuis, H. Yamataka, 2002 .

Reaction pathways and possible path bifurcation for the Schmidt reaction.

Makoto Sato, H. Yamataka, Shuhei Itoh, 2010, Journal of the American Chemical Society.

Kinetic isotope effect study on methyl participation in solvolysis of neopentyl-type arenesulfonates

H. Morisaki, H. Yamataka, T. Ando, 1981 .

Theoretical Study of the Structure and Reactivity of Ylides of N, P, As, Sb, and Bi

S. Nagase, H. Yamataka, T. Naito, 1994 .

Reaction Pathways and Dynamics Effects for Ionizations of Vinyl Diazonium Ions

H. Yamataka, T. Mizutani, Masaru Jinguji, 2012 .

Dynamic path bifurcation in the Beckmann reaction: support from kinetic analyses.

H. Yamataka, Yutaro Yamamoto, Hiroto Hasegawa, 2011, The Journal of organic chemistry.

Dynamics effects on an E2/E1cb borderline mechanism: unimolecular elimination of 2-aryl-3-chloro-2-R-propanols.

H. Yamataka, Shuhei Itoh, 2011, Chemistry.

Dynamic path bifurcation for the Beckmann reaction: observation and implication

S. C. Ammal, Makoto Sato, H. Yamataka, 2010 .

Electron transfer in the additions of organolithium reagents to benzophenone and benzaldehyde

H. Yamataka, T. Hanafusa, Yukie Kawafuji, 1989 .

Rate-determining step of the reactions of benzophenone with various Grignard reagents

H. Yamataka, T. Matsuyama, T. Hanafusa, 1989 .

Rate-Determining Electron Transfer from Allylic Grignard Reagents to Benzophenone

H. Yamataka, T. Matsuyama, T. Hanafusa, 1988 .

Electron transfer in reactions of ketones with organolithium reagents: a carbon-14 kinetic isotope effect probe

H. Yamataka, T. Hanafusa, Yukie Kawafuji, 1987 .

Kinetic isotope effect and substituent effect study on the Grignard reaction of MeMgI with benzophenone. A rate-determining C-C bond formation.

H. Yamataka, T. Matsuyama, T. Hanafusa, 1987 .

Diastereoselectivity and Reaction Pathway of the Reactions of Benzaldehyde with Allylic Iodides in the Presence of Sn or Pb.

H. Yamataka, T. Hanafusa, K. Nishikawa, 1992 .

Solvolysis of 2, 2-Dialkylvinyl Iodonium Salt : Alkyl Participation and Possibility of a Primary Vinylic Cation Intermediate

M. Ochiai, H. Yamataka, T. Okuyama, 1999 .

Neighboring group participation in solvolysis. XIII. Kinetic isotope effects in solvolysis of 2-arylethyl p-nitrobenzenesulfonates.

H. Yamataka, T. Ando, M. Kawada, 1981 .

Neighbouring group participation in solvolysis. IV phenyl-1 carbon-14 isotope effects of neophyl brosylate☆

H. Yamataka, Y. Yukawa, Seung Geon Kim, 1973 .

Linear Free Energy Relationship and Kinetic Isotope Effects as Measures for the Transition-State Variation: A Case of the Neophyl System

S. C. Ammal, H. Yamataka, 2005 .

A THEORETICAL STUDY ON THE REACTIVITY OF VINYL IODONIUM IONS

H. Yamataka, T. Okuyama, 1999 .

Dual activation in oxidative coupling of 2-naphthols catalyzed by chiral dinuclear vanadium complexes

Masafumi Mikami, H. Yamataka, K. Onitsuka, 2008 .

Dual activation in a homolytic coupling reaction promoted by an enantioselective dinuclear vanadium(IV) catalyst

H. Yamataka, S. Takizawa, H. Sasai, 2004 .

[3 + 2] Annulation of Allylidenetriphenylphosphorane with 1,2-Diacylethylenes and 1,2-Diacylacetylenes: A One-Step Synthesis of Tri- and Tetrasubstituted Cyclopentadienes and Fulvenes

H. Yamataka, Y. Himeda, I. Ueda, 1997 .

Addition of Organolithium Reagents to Double Bonds

K. Tomioka, H. Yamataka, Ken‐ichi Yamada, 2005 .

Origin of regioselectivity in electrophilic reaction of ambident enaldimines

K. Tomioka, M. Kanai, H. Yamataka, 1994 .

Enols of substituted cyanomalonamides.

S. C. Ammal, H. Yamataka, Z. Rappoport, 2007, The Journal of organic chemistry.

ON THE REACTION PATHWAY AND STEREOCHEMISTRY OF ALLYLIC TIN REAGENTS-BENZALDEHYDE CONDENSATION. A SUBSTITUENT EFFECT STUDY

H. Yamataka, T. Hanafusa, K. Nishikawa, 1990 .

Substituent effects for the BF3-mediated reactions of allyltributyltin and allyltriethyllead with benzaldehyde

H. Yamataka, T. Hanafusa, T. Takatsuka, 1995 .

Reaction Pathway and Transition State of the Zn-Promoted Barbier-Type Reactions of Benzaldehyde and Benzophenone with Allylic Iodides

H. Yamataka, T. Hanafusa, K. Nishikawa, 1994 .

Reaction pathway of aliphatic pinacol‐type rearrangement reexamined

H. Yamataka, Shuhei Itoh, 2010 .

Stability−Reactivity Relation on the Reaction of β,β-Disubstituted Vinyl Cations with Ethanol

K. Koga, H. Yamataka, Shinjiro Kobayashi, 1996 .

Reduction of benzophenone with metal hydrides. A kinetic isotope effect and substituent effect study

H. Yamataka, T. Hanafusa, 1988 .

Kinetic study of BH3 reduction of benzaldehydes: identification of effective reducing species

H. Yamataka, Masatsugu Abe, 2012 .

Carbon-14 Kinetic Isotope Effect in Reduction of Benzophenone with Lithium Isopropoxide

H. Yamataka, T. Hanafusa, 1987 .

Dual Activation in a Homolytic Coupling Reaction Promoted by an Enantioselective Dinuclear Vanadium(IV) Catalyst.

H. Yamataka, S. Takizawa, H. Sasai, 2004 .

Distinction between polar and electron-transfer routes. A mechanistic study on the Wittig reactions of nonstabilized ylides

S. Nagase, H. Yamataka, K. Ando, 1993 .

Electron transfer in the reaction of benzaldehyde with a nonstabilized ylide

S. Nagase, H. Yamataka, T. Hanafusa, 1989 .

Comparative mechanistic study of the reactions of benzophenone with n-butylmagnesium bromide and n-butyllithium

H. Yamataka, T. Hanafusa, Nobutaka Miyano, 1991 .

Reaction of Magnesium Pinacolone Enolate with Benzaldehyde: Polar or ET Mechanism?

H. Yamataka, M. Shimizu, M. Mishima, 2002 .

Direct Rate Measurements of the Reactions of Benzophenone with RMgX and RLi: Effects of Substituents and Reagent Concentration on Rates

H. Yamataka, M. Shimizu, 2004 .

KINETIC ISOTOPE EFFECTS IN THE MENSHUTKIN-TYPE REACTION OF BENZYL BENZENESULFONATES WITH N,N-DIMETHYLANILINES. VARIATION IN THE TRANSITION-STATE STRUCTURE

H. Yamataka, T. Ando, H. Tanabe, 1984 .

Reaction pathway and rate-determining step of the Schmidt rearrangement/fragmentation: a kinetic study.

H. Yamataka, Yutaro Yamamoto, Ryo Akimoto, 2012, The Journal of organic chemistry.

Relative reactivity and stereoselectivity in the Wittig reactions of substituted benzaldehydes with benzylidenetriphenylphosphorane

H. Yamataka, T. Hanafusa, Katsuhiro Ando, 1992 .

Detection and Reaction of Oxaphosphetanes Derived from Benzaldehyde and 1-Adamantylmethylidene Ylide.

H. Yamataka, T. Hanafusa, T. Takatsuka, 1996, The Journal of organic chemistry.

Theoretical study on the transition state of oxaphosphetane formation between ethylidenetriphenylphosphorane and acetaldehyde

S. Nagase, H. Yamataka, T. Hanafusa, 1991 .

A Ketyl Radical Probe Experiment. The Reactions of o-Halobenzophenones with Various Wittig Reagents

H. Yamataka, T. Hanafusa, Katsuhiro Ando, 1992 .

Observable Enols of Anhydrides: Claimed Literature Systems, Calculations, and Predictions

H. Yamataka, Z. Rappoport, Y. Lei, 2001 .

Reaction profiles and substituent effects for the reduction of carbonyl compounds with monomer and dimer simple metal hydride reagents.

H. Yamataka, T. Kudo, Takanori Higashide, 2005, The Journal of organic chemistry.

Origin of regioselectivity in the reactions of nitronate and enolate ambident anions.

T. Sakata, H. Yamataka, H. Yamagishi, 2012, The Journal of organic chemistry.

Kinetic isotope effect probe for the π-facial stereoselectivity in nucleophilic additions to cyclohexanone: A theoretical study

H. Yamataka, 1995 .

One transition state leading to two product states: ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride

Michel Dupuis, Hiroshi Yamataka, Misako Aida, 1999 .

Solvolysis of 4-methylcyclohexylidenemethyliodonium salt: chirality probe approach to a primary vinyl cation intermediate.

H. Yamataka, Y. Sakanishi, Morifumi Fujita, 2002, The Journal of organic chemistry.

Vinylic SN2 Reaction of 1-Decenyliodonium Salt with Halide Ions.

M. Ochiai, H. Yamataka, T. Asano, 1998 .

Neighboring group participation in solvolysis. V. Carbon-14 and deuterium isotope effects in solvolysis of neophyl ϖ-bromobenzenesulfonate

H. Yamataka, T. Ando, Y. Yukawa, 1973 .

Theoretical Study on Carbocation Formation Reactions. Resonance Demands and Transition Structures

H. Yamataka, M. Mishima, 1998 .

Thermodynamic Stabilities and Resonance Demand of Aromatic Radical Anions in the Gas Phase

H. Yamataka, H. Lee, M. Mishima, 1999 .

Dialkoxyphosphinyl-substituted enols of carboxamides.

Jinhua J. Song, H. Yamataka, Z. Rappoport, 2007, The Journal of organic chemistry.

Mechanism of α-ketol-type rearrangement of benzoin derivatives under basic conditions.

H. Yamataka, M. Karino, Daiki Kubouchi, 2013, The Journal of organic chemistry.

On the Mechanism of Addition of Lithium Pinacolone Enolate to Benzaldehyde: Polar or Electron Transfer?

H. Yamataka, M. Mishima, Y. Tsuno, 1997 .

Ab initio MO calculations of isotope effects in model processes of neopentyl ester solvolysis

K. Morokuma, S. Nagase, H. Yamataka, 1984 .

Dynamics-Driven Reaction Pathway in an Intramolecular Rearrangement

Michel Dupuis, Hiroshi Yamataka, Misako Aida, 2003, Science.

Ab Initio Direct Molecular Dynamics Simulations and QM/MM Computations in Search of Organic Reaction Mechanisms

M. Aida, H. Yamataka, 2002 .

The α-Effect in Gas-Phase SN2 Reactions Revisited

Hiroshi Yamataka, H. Yamataka, †‡ and Yi Ren, 2006 .

α-tritium isotope effects in the menschutkin-type reaction with variable transition states

H. Yamataka, T. Ando, 1982 .

MINDO/3 calculations of kinetic isotope effects in heterolysis of neopentyl alcohol.

H. Yamataka, S. Yabushita, T. Ando, 1981 .

Neighboring group participation in solvolysis. VI. Methyl participation in acetolysis of neopentyl p-nitrobenzenesulfonate

H. Yamataka, T. Ando, Y. Yukawa, 1976 .

Kinetic isotope effect study of reductions of benzophenone with complex metal hydrides

H. Yamataka, T. Hanafusa, 1986 .

Kinetic study of proton-transfer reactions of phenylnitromethanes. Implication for the origin of nitroalkane anomaly.

H. Yamataka, K. Ando, Natsuko Seki, 2011, The Journal of organic chemistry.

Proton-transfer reactions of nitroalkanes: the role of aci-nitro species.

Makoto Sato, H. Yamataka, Y. Kitamura, 2009, The Journal of organic chemistry.

THEORETICAL CALCULATIONS ON THE WITTIG REACTION REVISITED

S. Nagase, H. Yamataka, 1998 .

The α-Effect in Gas-Phase SN2 Reactions: Existence and the Origin of the Effect

Yi Ren, Hiroshi Yamataka, H. Yamataka, 2007 .

Variations of carbon-14 kinetic isotope effects in the menschutkin type reaction of benzyl arenesulfonates

H. Yamataka, T. Ando, 1975 .

Experimental Study on the Reaction Pathway of α-Haloacetophenones with NaOMe: Examination of Bifurcation Mechanism

H. Yamataka, K. Wakisaka, Shunsuke Monjiyama, 2014 .

Fragment Molecular Orbital method‐based Molecular Dynamics (FMO‐MD) as a simulator for chemical reactions in explicit solvation

Takeshi Ishikawa, Yuto Komeiji, Tatsuya Nakano, 2009, J. Comput. Chem..

Computation Revealed a Case Where Kinetic Selectivity Is Controlled by Dynamics: Isomerization of Benzylideneanilines

S. C. Ammal, H. Yamataka, 2006 .

Linear free energy relationship and kinetic isotope effects as measures for the transition state variation. A computational study.

S. C. Ammal, H. Yamataka, M. Mishima, 2003, The Journal of organic chemistry.

Kinetic isotope effect study of the solvolysis of neophyl arenesulfonates

H. Yamataka, T. Ando, J. Wilson, 1981 .

Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method.

Michel Dupuis, Hiroshi Yamataka, Misako Aida, 2008, Physical chemistry chemical physics : PCCP.

The alpha-effect in gas-phase SN2 reactions: existence and the origin of the effect.

H. Yamataka, Yi Ren, 2007, The Journal of organic chemistry.

Distinction Between Polar and Electron‐Transfer Routes. A Mechanistic Study on the Wittig Reactions of Nonstabilized Ylides.

S. Nagase, H. Yamataka, K. Ando, 1994 .

An ab initio MO study on the hydrolysis of methyl chloride with explicit consideration of 13 water molecules

M. Aida, H. Yamataka, 1998 .

An ab initio MO study on the hydrolysis of methyl chloride

M. Aida, H. Yamataka, 1999 .

Nitrogen-15 Kinetic Isotope Effects in the Menschutkin-Type Reaction of Benzyl Benzenesulfonates with N,N-Dimethylanilines

H. Yamataka, T. Ando, E. Wada, 1985 .