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1

Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1–C5 oxygenates

El-Nahas, Ahmed M., Simmie, John M., Mangood, Ahmed H., Hirao, Kimihiko, Song, Jong-Won, Watson, Mark A., Taketsugu, Tetsuya, Koga, Nobuaki

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 277 KB

english, 2015

2

From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry

Maeda, Satoshi, Taketsugu, Tetsuya, Ohno, Koichi, Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 1.91 MB

english, 2015

3

Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface

Nakayama, Akira, Seki, Nanami, Taketsugu, Tetsuya

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 254 KB

english, 2009

4

Exploring the full catalytic cycle of rhodium( i )–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation

Yoshimura, Takayoshi, Maeda, Satoshi, Taketsugu, Tetsuya, Sawamura, Masaya, Morokuma, Keiji, Mori, Seiji

Journal:

Chemical Science

Year:

2017

Language:

english

File:

PDF, 2.14 MB

english, 2017

5

Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix

Ono, Yuriko, Yagi, Kiyoshi, Takayanagi, Toshiyuki, Taketsugu, Tetsuya

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.24 MB

english, 2018

6

Microscopic Electrode Processes in the Four-Electron Oxygen Reduction on Highly-Active Carbon-based Electrocatalysts

Sakaushi, Ken, Eckardt, Markus, Lyalin, Andrey, Taketsugu, Tetsuya, Behm, R. Jürgen, Uosaki, Kohei

Journal:

Year:

2018

Language:

english

File:

PDF, 2.22 MB

english, 2018

7

Suppression of pyrite oxidation by ferric-catecholate complexes: An electrochemical study

Li, Xinlong, Gao, Min, Hiroyoshi, Naoki, Tabelin, Carlito Baltazar, Taketsugu, Tetsuya, Ito, Mayumi

Journal:

Minerals Engineering

Year:

2019

Language:

english

File:

PDF, 2.97 MB

english, 2019

8

Anharmonic vibrational computations with a quartic force field for curvilinear coordinates

Harabuchi, Yu, Tani, Ryosuke, De Silva, Nuwan, Njegic, Bosiljka, Gordon, Mark S., Taketsugu, Tetsuya

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.04 MB

english, 2019

9

Single-molecule resonance Raman effect in a plasmonic nanocavity

Jaculbia, Rafael B., Imada, Hiroshi, Miwa, Kuniyuki, Iwasa, Takeshi, Takenaka, Masato, Yang, Bo, Kazuma, Emiko, Hayazawa, Norihiko, Taketsugu, Tetsuya, Kim, Yousoo

Journal:

Nature Nanotechnology

Year:

2020

File:

PDF, 4.58 MB

2020

10

Combined computational quantum chemistry and classical electrodynamics approach for surface enhanced infrared absorption spectroscopy

Takenaka, Masato, Taketsugu, Tetsuya, Iwasa, Takeshi

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 3.39 MB

2020

11

The Effect of Fluorination: A Crystallographic and Computational Study of Mesogenic Alkyl 4-[2-(Perfluorooctyl)ethoxy]benzoates

Megumi Yano, Tetsuya Taketsugu, Kayako Hori, Hiroaki Okamoto, Shunsuke Takenaka

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 465 KB

english, 2004

12

Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules

Yusuke Ootani, Tetsuya Taketsugu

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 525 KB

english, 2012

13

Theoretical determination of the spin-rovibronic spectrum of the Ã2Π←X̃2Σ+ electronic transition of MgNC

Tetsuya Taketsugu, Keisaku Ishii, Stuart Carter

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 255 KB

english, 2003

14

Theoretical study of Ng–NiCO (Ng=Ar, Ne, He)

Yuriko Ono, Tetsuya Taketsugu

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 186 KB

english, 2004

15

Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde

Kiyoshi Yagi, Gennady V. Mil’nikov, Tetsuya Taketsugu, Kimihiko Hirao, Hiroki Nakamura

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 308 KB

english, 2004

16

Reduced-dimensionality and direct trajectory calculations for the C(3PJ) + NH2(2B1) reaction

Toshiyuki Takayanagi, Tetsuya Taketsugu

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 368 KB

english, 2006

17

Ab initio surface hopping simulation on dissociative recombination of H3O+

Megumi Kayanuma, Tetsuya Taketsugu, Keisaku Ishii

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 336 KB

english, 2006

18

Ab initio prediction of the spectroscopic constants of NaN: Another potential candidate for a new Na-bearing interstellar molecule

Keisaku Ishii, Tetsuya Taketsugu, Koichi Yamashita

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 130 KB

english, 2006

19

Theoretical study of the simplest Xe-containing molecule: HXeH

Toshiyuki Takayanagi, Tomoko Asakura, Kenta Takahashi, Yuriko Taketsugu, Tetsuya Taketsugu, Takeshi Noro

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 592 KB

english, 2007

20

Accurate ab initio electronic structure calculations of the stable helium complex: HeBeO

Toshiyuki Takayanagi, Haruki Motegi, Yuriko Taketsugu, Tetsuya Taketsugu

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 308 KB

english, 2008

21

Theoretical study of Ar–MCO (M = Pd, Pt)

Yuriko Taketsugu, Takeshi Noro, Tetsuya Taketsugu

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 222 KB

english, 2010

22

Theoretical study of nanotube growth in terms of frontier density distribution

Yuko Kumeda, Yu Fukuhiro, Tetsuya Taketsugu, Tsuneo Hirano

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 596 KB

english, 2001

23

Direct trajectory simulation on the growth of carbon nanotubes

Yuko Kumeda, Tetsuya Taketsugu, Tsuneo Hirano

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 293 KB

english, 2002

24

Theoretical study on the potential energy surfaces of CaNC and CaCN

Keisaku Ishii, Tetsuya Taketsugu, Tsuneo Hirano

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 432 KB

english, 2003

25

Bifurcation analysis in terms of second-order Jahn—Teller effect

Tetsuya Taketsugu, Tsuneo Hirano

Journal:

Journal of Molecular Structure

Year:

1994

Language:

english

File:

PDF, 456 KB

english, 1994

26

A vibrational analysis of the 7-azaindole-water complex: Anharmonicities using the quartic force field

Tetsuya Taketsugu, Kiyoshi Yagi, Mark S. Gordon

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 253 KB

english, 2005

27

Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution

Daisuke Kina, Pooja Arora, Akira Nakayama, Takeshi Noro, Mark S. Gordon, Tetsuya Taketsugu

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 677 KB

english, 2009

28

An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O++

Megumi Kayanuma, Tetsuya Taketsugu, Keisaku Ishii

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 462 KB

english, 2008

29

A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway

Yu Harabuchi, Tetsuya Taketsugu

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 1.20 MB

english, 2011

30

Theoretical Study of Chemical Binding of Noble Gas Atom and Transition Metal Complexes:Ng–NiCO,Ng–NiN2,Ng–CoCO (Ng= He–Xe)

Yuriko Ono, Tetsuya Taketsugu

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2005

Language:

english

File:

PDF, 142 KB

english, 2005

31

Investigation of emtricitabine-associated skin pigmentation and safety in HIV-1-infected Japanese patients

Takuma Shirasaka, Taketsugu Tadokoro, Yasuyuki Yamamoto, Katsuyuki Fukutake, Yukihiko Kato, Takashi Odawara, Tetsuya Nakamura, Atsushi Ajisawa, Masayoshi Negishi

Journal:

Journal of Infection and Chemotherapy

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

32

Path-integral molecular dynamics simulations of BeO embedded in helium clusters: Formation of the stable HeBeO complex

Haruki Motegi, Akira Kakizaki, Toshiyuki Takayanagi, Yuriko Taketsugu, Tetsuya Taketsugu, Motoyuki Shiga

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 658 KB

english, 2008

33

A variational determination of spin-rovibronic energy levels of MgNC in the A 2Π state

Tetsuya Taketsugu, Stuart Carter

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 75 KB

english, 2001

34

Theoretical study on adsorption and proton exchange reaction of H2O on H-form zeolite

Nobuo Tajima, Tetsuya Taketsugu, Kimihiko Hirao

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 632 KB

english, 1997

35

Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX3 (Ln=La–Lu; X=Cl, F)

Takashi Tsuchiya, Tetsuya Taketsugu, Haruyuki Nakano, Kimihiko Hirao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 322 KB

english, 1999

36

Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer

Xue-Fang Yu, Shohei Yamazaki, Tetsuya Taketsugu

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.26 MB

english, 2012

37

Oxygen activation and dissociation on h-BN supported Au atoms

Min Gao, Andrey Lyalin, Tetsuya Taketsugu

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 987 KB

english, 2012

38

Possibility of vibrational excitation by a uniform electric field

Tetsuya Taketsugu, Tsuneo Hirano

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 756 KB

english, 1994

39

A new type cusp for the SOMO and second-HOMO interchanging transition state: a case found for the adsorption process of dimethylzinc onto the Se4Zn4 cation cluster

Takashi Nakano, Tetsuya Taketsugu, Tsuneo Hirano

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 404 KB

english, 1994

40

Stability of multiply charged anions of lanthanide hexafluorides LnF62− and LnF63− (Ln=Ce to Lu)

Kou Takeda, Takashi Tsuchiya, Haruyuki Nakano, Tetsuya Taketsugu, Kimihiko Hirao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 128 KB

english, 2001

41

Bifurcation analysis in terms of second-order Jahn-Teller effect

Tetsuya Taketsugu, Tsuneo Hirano

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 521 KB

english, 1994

42

Ab initio molecular orbital dynamic reaction path simulations of HNC⇌HCN isomerization reaction: election of the reaction mode in a thermally excited system

Yuko Kumeda, Yumi Minami, Keiko Takano, Tetsuya Taketsugu, Tsuneo Hirano

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 623 KB

english, 1999

43

Dynamic reaction path study of SiH4+F−→SiH4F− and the Berry pseudorotation with valley–ridge inflection

Tetsuya Taketsugu, Takeshi Yanai, Kimihiko Hirao, Mark S. Gordon

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 803 KB

english, 1998

44

Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study

Gao, Min, Lyalin, Andrey, Taketsugu, Tetsuya

Journal:

Year:

2011

Language:

english

File:

PDF, 4.13 MB

english, 2011

45

Ab initio prediction of vibrational states of the HeCuF helium-containing complex

Tomokazu Tanaka, Toshiyuki Takayanagi, Tetsuya Taketsugu, Yuriko Ono

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 498 KB

english, 2012

46

[IEEE 2007 Symposium on Underwater Technology and Workshop on Scientific Use of Submarine Cables and Related Technologies - Tokyo, Japan (2007.04.17-2007.04.20)] 2007 Symposium on Underwater Technology and Workshop on Scientific Use of Submarine Cables and Related Technologies - Shoreline Survey Method using Amphibious Walking Robot and the Navigation Method Regarding Amphibious Traveling

Tanaka, Toshinari, Shiraishi, Tetsuya, Hirabayashi, Taketsugu

Year:

2007

Language:

english

File:

PDF, 7.31 MB

english, 2007

47

Trifurcation of the reaction pathway

Yu Harabuchi, Akira Nakayama, Tetsuya Taketsugu

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 880 KB

english, 2012

48

CO oxidation on h-BN supported Au atom

Gao, Min, Lyalin, Andrey, Taketsugu, Tetsuya

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.04 MB

english, 2013

49

Approaches to bifurcating reaction path

Taketsugu, Tetsuya, Tajima, Nobuo, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 451 KB

english, 1996

50

Theoretical study of bifurcating reaction paths

Yanai, Takeshi, Taketsugu, Tetsuya, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 543 KB

english, 1997