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1

Estimation of rate constants for hydrogen atom abstraction by OH radicals using the CH bond dissociation enthalpies: Haloalkanes and haloethers

Asit K. Chandra, Tadafumi Uchimaru, Shingo Urata, Masaaki Sugie, Akira Sekiya

Journal:

International Journal of Chemical Kinetics

Year:

2003

Language:

english

File:

PDF, 122 KB

english, 2003

2

Artificial neural network study for the estimation of the C–H bond dissociation enthalpies

Shingo Urata, Akira Takada, Tadafumi Uchimaru, Asit K. Chandra, Akira Sekiya

Journal:

Journal of Fluorine Chemistry

Year:

2002

Language:

english

File:

PDF, 171 KB

english, 2002

3

Environmental assessment of CFC alternatives: Rate constants for the reactions of OH radicals with fluorinated compounds

Kazuaki Tokuhashi, Liang Chen, Shuzo Kutsuna, Tadafumi Uchimaru, Masaaki Sugie, Akira Sekiya

Journal:

Journal of Fluorine Chemistry

Year:

2004

Language:

english

File:

PDF, 160 KB

english, 2004

4

Analysis of the intermolecular interaction between CH3OCH3, CF3OCH3, CF3OCF3, and CH4: High level ab initio calculations

Shingo Urata, Seiji Tsuzuki, Masuhiro Mikami, Akira Takada, Tadafumi Uchimaru, Akira Sekiya

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 168 KB

english, 2002

5

Analysis of the intermolecular interactions between CH3OCH3, CF3OCH3, CF3OCF3, and CH2F2, CHF3

Shingo Urata, Seiji Tsuzuki, Akira Takada, Masuhiro Mikami, Tadafumi Uchimaru, Akira Sekiya

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 182 KB

english, 2004

6

CH bond dissociation enthalpies of fluorinated formates and estimation of their rate constants for the reactions with OH radicals: A DFT study

Shingo Urata, Tadafumi Uchimaru, Asit K. Chandra, Akira Takada, Akira Sekiya

Journal:

International Journal of Chemical Kinetics

Year:

2002

Language:

english

File:

PDF, 139 KB

english, 2002

7

Basis set effects on the calculated bonding energies of neutral benzene dimers: importance of diffuse polarization functions

Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami, Kazutoshi Tanabe

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 351 KB

english, 1996

8

Rate constants estimation for the reaction of hydrofluorocarbons and hydrofluoroethers with OH radicals

Shingo Urata, Akira Takada, Tadafumi Uchimaru, Asit K Chandra

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 121 KB

english, 2003

9

Intermolecular interaction potentials of methane and ethylene dimers calculated with the Møller–Plesset, coupled cluster and density functional methods

Seiji Tsuzuki, Tadafumi Uchimaru, Kazutoshi Tanabe

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 142 KB

english, 1998

10

A new ab initio based model potential for methane

Seiji Tsuzuki, Tadafumi Uchimaru, Kazutoshi Tanabe

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 88 KB

english, 1998

11

CH/π interactions in methane clusters with polycyclic aromatic hydrocarbons

Tsuzuki, Seiji, Honda, Kazumasa, Fujii, Asuka, Uchimaru, Tadafumi, Mikami, Masuhiro

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 767 KB

english, 2008

12

Refinement of Nonbonding Interaction Potential Parameters for Methane on the Basis of the Pair Potential Obtained by MP3/6-311G(3d,3p)-Level ab Initio Molecular Orbital Calculations: The Anisotropy of H/H Interaction

Tsuzuki, Seiji, Uchimaru, Tadafumi, Tanabe, Kazutoshi, Kuwajima, Satoru

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 519 KB

english, 1994

13

The Origin of the Cation/π Interaction: The Significant Importance of the Induction in Li + and Na + Complexes

Tsuzuki, Seiji, Yoshida, Masaru, Uchimaru, Tadafumi, Mikami, Masuhiro

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 58 KB

english, 2001

14

New Medium-Size Basis Sets To Evaluate the Dispersion Interaction of Hydrocarbon Molecules

Tsuzuki, Seiji, Uchimaru, Tadafumi, Mikami, Masuhiro, Tanabe, Kazutoshi

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 35 KB

english, 1998

15

High Level ab Initio Calculations of Intermolecular Interaction of Propane Dimer: Orientation Dependence of Interaction Energy

Tsuzuki, Seiji, Uchimaru, Tadafumi, Mikami, Masuhiro, Tanabe, Kazutoshi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 92 KB

english, 2002

16

A Theoretical and Experimental Study of the Effects of Silyl Substituents in Enantioselective Reactions Catalyzed by Diphenylprolinol Silyl Ether

Hayashi, Yujiro, Okamura, Daichi, Yamazaki, Tatsuya, Ameda, Yasuto, Gotoh, Hiroaki, Tsuzuki, Seiji, Uchimaru, Tadafumi, Seebach, Dieter

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

17

Two Reaction Mechanisms via Iminium Ion Intermediates: The Different Reactivities of Diphenylprolinol Silyl Ether and Trifluoromethyl-Substituted Diarylprolinol Silyl Ether

Gotoh, Hiroaki, Uchimaru, Tadafumi, Hayashi, Yujiro

Journal:

Chemistry - A European Journal

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

18

Computational investigation of π-bond strengths in fluorinated ethylenes

Uchimaru, Tadafumi, Tsuzuki, Seiji, Chen, Liang, Mizukado, Junji

Journal:

Journal of Fluorine Chemistry

Year:

2017

Language:

english

File:

PDF, 948 KB

english, 2017

19

Thermal stabilities and conformational behaviors of isocyanurates and cyclotrimerization energies of isocyanates: a computational study

Uchimaru, Tadafumi, Yamane, Shogo, Mizukado, Junji, Tsuzuki, Seiji

Journal:

Year:

2020

File:

PDF, 901 KB

2020

20

Kinetics of the hydrogen abstraction reactions of 1,1- and 1,2-difluoroethane with hydroxyl radical: an ab initio study

Asit K. Chandra, Tadafumi Uchimaru, Masaaki Sugie

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 252 KB

english, 2000

21

Dinucleotide Hydrolysis Promoted by Dinuclear Zn Complexes − The Effect of the Distance between Zn Ions in the Complexes on the Hydrolysis Rate

Shun-ichi Kawahara, Tadafumi Uchimaru

Journal:

European Journal of Inorganic Chemistry

Year:

2001

Language:

english

File:

PDF, 271 KB

english, 2001

22

The Direct, Enantioselective, One-Pot, Three-Component, Cross-Mannich Reaction of Aldehydes: The Reason for the Higher Reactivity of Aldimine versus Aldehyde in Proline-Mediated Mannich and Aldol Reactions

Yujiro Hayashi, Tatsuya Urushima, Mitsuru Shoji, Tadafumi Uchimaru, Isamu Shiina

Journal:

Advanced Synthesis & Catalysis

Year:

2005

Language:

english

File:

PDF, 205 KB

english, 2005

23

Direct Organocatalytic Mannich Reaction of Acetaldehyde: An Improved Catalyst and Mechanistic Insight from a Computational Study

Yujiro Hayashi, Tsubasa Okano, Takahiko Itoh, Tatsuya Urushima, Hayato Ishikawa, Tadafumi Uchimaru

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 590 KB

english, 2008

24

Direct Organocatalytic Mannich Reaction of Acetaldehyde: An Improved Catalyst and Mechanistic Insight from a Computational Study

Yujiro Hayashi, Tsubasa Okano, Takahiko Itoh, Tatsuya Urushima, Hayato Ishikawa, Tadafumi Uchimaru

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 591 KB

english, 2008

25

Lewis Acidity/Basicity of π-Electron Systems: Theoretical Study of a Molecular Interaction between a π System and a Lewis Acid/Base

Shun-ichi Kawahara, Seiji Tsuzuki, Tadafumi Uchimaru

Journal:

Chemistry - A European Journal

Year:

2005

Language:

english

File:

PDF, 315 KB

english, 2005

26

High-Yielding Synthesis of the Anti-Influenza Neuraminidase Inhibitor (−)-Oseltamivir by Two “One-Pot” Sequences

Dr. Hayato Ishikawa, Takaki Suzuki, Dr. Hideo Orita, Dr. Tadafumi Uchimaru, Prof. Dr. Yujiro Hayashi

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 423 KB

english, 2010

27

Corrigendum: High-Yielding Synthesis of the Anti-Influenza Neuraminidase Inhibitor (−)-Oseltamivir by Two “One-Pot” Sequences

Dr. Hayato Ishikawa, Takaki Suzuki, Dr. Hideo Orita, Dr. Tadafumi Uchimaru, Prof. Dr. Yujiro Hayashi

Journal:

Chemistry - A European Journal

Year:

2011

File:

PDF, 68 KB

2011

28

ChemInform Abstract: ortho-Vinylation Reaction of Phenols with Ethyne.

Masahiko Yamaguchi, Mieko Arisawa, Kenji Omata, Kuninobu Kabuto, Masahiro Hirama, Tadafumi Uchimaru

Journal:

Year:

1999

File:

PDF, 39 KB

1999

29

ChemInform Abstract: Synthesis and Evaluation of Superior Calcium and Mercury Transport by Simple Monocarboxylic Acids of Kemp′s Triacid

Takuji Hirose, Zhen-He Wang, Bruce W. Baldwin, Tadafumi Uchimaru, Kazuyuki Kasuga

Journal:

Year:

1999

File:

PDF, 28 KB

1999

30

ChemInform Abstract: Aromatic β-Silylethenylation Reactions via Organogallium Compounds.

Yoshiyuki Kido, Satoru Yoshimura, Masahiko Yamaguchi, Tadafumi Uchimaru

Journal:

Year:

1999

Language:

english

File:

PDF, 41 KB

english, 1999

31

ChemInform Abstract: The C—H Bond Dissociation Energies: Reactivity Toward Hydrogen Abstraction Reactions

Tadafumi Uchimaru, Asit K. Chandra, Masaaki Sugie

Journal:

Year:

2002

File:

PDF, 25 KB

2002

32

Computer-Aided Molecular Design of Hydrogen Bond Equivalents of Nucleobases: Theoretical Study of Substituent Effects on the Hydrogen Bond Energies of Nucleobase Pairs

Shun-ichi Kawahara, Tadafumi Uchimaru

Journal:

European Journal of Organic Chemistry

Year:

2003

Language:

english

File:

PDF, 213 KB

english, 2003

33

A Theoretical Study of Correlation between Hydrogen-Bond Stability and J-Coupling through a Hydrogen Bond

Shun-ichi Kawahara, Chojiro Kojima, Kazunari Taira, Tadafumi Uchimaru

Journal:

Helvetica Chimica Acta

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

34

Structures of the Reactive Intermediates in Organocatalysis with Diarylprolinol Ethers

Uroš Grošelj, Dieter Seebach, D. Michael Badine, W. Bernd Schweizer, Albert K. Beck, Ingo Krossing, Petra Klose, Yujiro Hayashi, Tadafumi Uchimaru

Journal:

Helvetica Chimica Acta

Year:

2009

Language:

english

File:

PDF, 1.73 MB

english, 2009

35

Stereochemical Models for Discussing Additions to α,β-Unsaturated Aldehydes Organocatalyzed by Diarylprolinol or Imidazolidinone Derivatives – Is There an ‘(E)/(Z)-Dilemma’?

Dieter Seebach, Ryan Gilmour, Uroš Grošelj, Gildas Deniau, Christof Sparr, Marc-Olivier Ebert, Albert K. Beck, Lynne B. McCusker, Dubravka Šišak, Tadafumi Uchimaru

Journal:

Helvetica Chimica Acta

Year:

2010

Language:

english

File:

PDF, 2.40 MB

english, 2010

36

Ab initio study on the structures of fluorinated formates and hydrogen abstraction reaction with OH radical

Asit K. Chandra, Tadafumi Uchimaru, Masaaki Sugie, Akira Sekiya

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 498 KB

english, 2003

37

Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H2O ↔ H2O + OH

Tadafumi Uchimaru, Asit K. Chandra, Seiji Tsuzuki, Masaaki Sugie, Akira Sekiya

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 139 KB

english, 2003

38

Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study

Asit K. Chandra, Tadafumi Uchimaru

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 190 KB

english, 2001

39

Kinetics of hydrogen abstraction reaction between trifluoromethyl formate and OH radical: A theoretical investigation

Asit K. Chandra, Shingo Urata, Tadafumi Uchimaru, Masaaki Sugie, Akira Sekiya

Journal:

International Journal of Chemical Kinetics

Year:

2002

Language:

english

File:

PDF, 216 KB

english, 2002

40

Conformational analysis of n-alkanes using density functional theory. Comparison with ab initio calculations

Seiji Tsuzuki, Tadafumi Uchimaru, Kazutoshi Tanabe

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 269 KB

english, 1995

41

Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations

Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami, Kazutoshi Tanabe, Takeshi Sako, Satoru Kuwajima

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 214 KB

english, 1996

42

Asymmetric catalysis of carbonyl-ene and aldol reactions with fluoral by chiral binaphthol-derived titanium complex

Koichi Mikami, Tomoko Yajima, Tsuyoshi Takasaki, Satoru Matsukawa, Masahiro Terada, Tadafumi Uchimaru, Masamichi Maruta

Journal:

Year:

1996

Language:

english

File:

PDF, 876 KB

english, 1996

43

Ab initio conformational analysis of fluoromethyl formate and difluoromethyl formate

Tadafumi Uchimaru, Seiji Tsuzuki, Masaaki Sugie, Akira Sekiya

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 266 KB

english, 2004

44

A theoretical study on the strength of two-center three-electron bonds in the NO3 radical adducts of reduced sulfur molecules, H2S, CH3SH, CH3SCH3, and CH3SSCH3

Tadafumi Uchimaru, Seiji Tsuzuki, Masaaki Sugie, Kazuaki Tokuhashi, Akira Sekiya

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 210 KB

english, 2006

45

Ab initio study of the hydrolysis of carbonyl difluoride (CF2O): importance of an additional water molecule

Tadafumi Uchimaru, Seiji Tsuzuki, Masaaki Sugie, Kazuaki Tokuhashi, Akira Sekiya

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 504 KB

english, 2004

46

A theoretical study on the strength of two-center three-electron bond in (CH3)2S–OH and H2S–OH adducts

Tadafumi Uchimaru, Seiji Tsuzuki, Masaaki Sugie, Kazuaki Tokuhashi, Akira Sekiya

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

47

Hydrogen abstraction from dimethyl ether (DME) and dimethyl sulfide (DMS) by OH radical: a computational study

Ahmed M. El-Nahas, Tadafumi Uchimaru, Masaaki Sugie, Kazuaki Tokuhashi, Akira Sekiya

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 394 KB

english, 2005

48

Relative reactivity and regioselectivity of halogen-substituted ethenes and propene toward addition of an OH radical or O (3P) atom: An ab initio study

Ahmed M. El-Nahas, Tadafumi Uchimaru, Masaaki Sugie, Kazuaki Tokuhashi, Akira Sekiya

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 255 KB

english, 2006

49

Importance of secondary electrostatic interactions in hydrogen-bonding complexes: an investigation using the self-consistent charge and configuration method for subsystems

Tadafumi Uchimaru, Jacek Korchowiec, Seiji Tsuzuki, Kazunari Matsumura, Shun-ichi Kawahara

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 261 KB

english, 2000

50

Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations

Seiji Tsuzuki, Tadafumi Uchimaru, Kazunari Matsumura, Masuhiro Mikami, Kazutoshi Tanabe

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 89 KB

english, 2000