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1

Synthesis of Stannaindenyl Anions and a Dianion

Saito, Masaichi, Shimosawa, Masakazu, Yoshioka, Michikazu, Ishimura, Kazuya, Nagase, Shigeru

Journal:

Organometallics

Year:

2006

Language:

english

File:

PDF, 105 KB

english, 2006

2

Computations of the Energetics of C60F36 Isomers

Slanina, Zdenĕk, Uhlík, Filip, Ishimura, Kazuya, Nagase, Shigeru

Journal:

Fullerenes Nanotubes and Carbon Nanostructures

Year:

2006

Language:

english

File:

PDF, 147 KB

english, 2006

3

Inside Cover: Molecular Structure and Electronic State of the Dibenzo[a,e]pentalene Anion Radical (Chem. Asian J. 3/2012)

Prof. Dr. Masaichi Saito, Yoko Hashimoto, Dr. Tomoyuki Tajima, Dr. Kazuya Ishimura, Prof. Dr. Shigeru Nagase, Prof. Dr. Mao Minoura

Journal:

Chemistry – An Asian Journal

Year:

2012

File:

PDF, 615 KB

2012

4

Analytic energy gradient for second-order Mo̸ller-Plesset perturbation theory based on the fragment molecular orbital method

Nagata, Takeshi, Fedorov, Dmitri G., Ishimura, Kazuya, Kitaura, Kazuo

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1011 KB

english, 2011

5

Ionized and excited states of ferrocene: Symmetry adapted cluster–configuration–interaction study

Ishimura, Kazuya, Hada, Masahiko, Nakatsuji, Hiroshi

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 268 KB

english, 2002

6

On the hierarchical parallelization of ab initio simulations

Ruiz-Barragan, Sergi, Ishimura, Kazuya, Shiga, Motoyuki

Journal:

Chemical Physics Letters

Year:

2016

Language:

english

File:

PDF, 2.04 MB

english, 2016

7

Mechanism and Dynamic Correlation Effects in Cycloaddition Reactions of Singlet Difluorocarbene to Alkenes and Disilene

Gao, Xingfa, Ohtsuka, Yuhki, Ishimura, Kazuya, Nagase, Shigeru

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.65 MB

english, 2009

8

Synthesis, structure and reactions of a trianion equivalent, trilithiostannane

Tajima, Tomoyuki, Ikeda, Masatoshi, Saito, Masaichi, Ishimura, Kazuya, Nagase, Shigeru

Journal:

Chemical Communications

Year:

2008

Language:

english

File:

PDF, 523 KB

english, 2008

9

Double aromaticity arising from σ- and π-rings

Furukawa, Shunsuke, Fujita, Masahiro, Kanatomi, Yoshihiko, Minoura, Mao, Hatanaka, Miho, Morokuma, Keiji, Ishimura, Kazuya, Saito, Masaichi

Journal:

Communications Chemistry

Year:

2018

Language:

english

File:

PDF, 1.40 MB

english, 2018

10

Interaction Energy of Large Molecules from Restrained Denominator MP2-F12

Ohnishi, Yu-ya, Ishimura, Kazuya, Ten-no, Seiichiro

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1023 KB

english, 2014

11

Synthesis and Structure of Pentaorganostannate Having Five Carbon Substituents

Saito, Masaichi, Imaizumi, Sanae, Tajima, Tomoyuki, Ishimura, Kazuya, Nagase, Shigeru

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 53 KB

english, 2007

12

Dichlorocarbene Addition to C 60 from the Trichloromethyl Anion: Carbene Mechanism or Bingel Mechanism?

Gao, Xingfa, Ishimura, Kazuya, Nagase, Shigeru, Chen, Zhongfang

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 317 KB

english, 2009

13

Growth Factor mRNA Expression in Colorectal Mucosal Biopsies from Ulcerative Colitis Patients: Association with Disease Duration

FUKUDA, Ryo, CHOWDHURY, Aktaruzzaman, ISHIMURA, Norihisa, ISHIHARA, Shunji, KAJI, Takekazu, HIRAKAWA, Kazuya, KUSHIYAMA, Yoshinori, ARIMA, Noriyuki, ADACHI, Kyoichi, ASHIZAWA, Nobuo, FUKUMOTO, Shiro

Journal:

Digestive Endoscopy

Year:

1996

Language:

english

File:

PDF, 925 KB

english, 1996

14

The Aromaticity of the Stannole Dianion

Masaichi Saito, Ryuta Haga, Michikazu Yoshioka, Kazuya Ishimura, Shigeru Nagase

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 118 KB

english, 2005

15

The Aromaticity of the Stannole Dianion

Masaichi Saito, Ryuta Haga, Michikazu Yoshioka, Kazuya Ishimura, Shigeru Nagase

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 119 KB

english, 2005

16

Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach

Hasegawa, Jun-ya, Yanai, Kazuma, Ishimura, Kazuya

Journal:

Year:

2015

Language:

english

File:

PDF, 916 KB

english, 2015

17

Synthesis and Characterization of Dimetallostannafluorenes

Saito, Masaichi, Shimosawa, Masakazu, Yoshioka, Michikazu, Ishimura, Kazuya, Nagase, Shigeru

Journal:

Chemistry Letters

Year:

2006

Language:

english

File:

PDF, 75 KB

english, 2006

18

AIP Conference Proceedings [AIP Publishing LLC INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015) - Athens, Greece (20–23 March 2015)] - Development of massively parallel quantum chemistry program SMASH

Ishimura, Kazuya

Year:

2015

Language:

english

File:

PDF, 143 KB

english, 2015

19

Debromination of 1,2-Bis(phenylseleno)benzene Dibromide

Saito, Masaichi, Fujita, Masahiro, Kanatomi, Yoshihiko, Ishimura, Kazuya

Journal:

Bulletin of the Chemical Society of Japan

Year:

2013

Language:

english

File:

PDF, 998 KB

english, 2013

20

Core-Shell vs. Other Structures in Binary Cu 38-n M n Nanocluster (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors

Takagi, Nozomi, Ishimura, Kazuya, Matsui, Masafuyu, Fukuda, Ryoichi, Ehara, Masahiro, Sakaki, Shigeyoshi

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 3.49 MB

english, 2017

21

Accuracy of the three-body fragment molecular orbital method applied to Møller–Plesset perturbation theory

Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 833 KB

english, 2007

22

Facile Synthesis of Dibenzopentalene Dianions and Their Application as New π-Extended Ligands

Kuwabara, Takuya, Ishimura, Kazuya, Sasamori, Takahiro, Tokitoh, Norihiro, Saito, Masaichi

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 502 KB

english, 2014

23

Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis( p -substituted phenyloxymethyl)benzene Ligand

Akiba, Kin-ya, Moriyama, Yuji, Mizozoe, Mitsuhiro, Inohara, Hideki, Nishii, Takako, Yamamoto, Yohsuke, Minoura, Mao, Hashizume, Daisuke, Iwasaki, Fujiko, Takagi, Nozomi, Ishimura, Kazuya, Nagase, Shig

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 434 KB

english, 2005

24

Molecular Structure and Electronic State of the Dibenzo[a,e]pentalene Anion Radical

Prof. Dr. Masaichi Saito, Yoko Hashimoto, Dr. Tomoyuki Tajima, Dr. Kazuya Ishimura, Prof. Dr. Shigeru Nagase, Prof. Dr. Mao Minoura

Journal:

Chemistry – An Asian Journal

Year:

2012

Language:

english

File:

PDF, 311 KB

english, 2012

25

MPI/OpenMP hybrid parallel implementation of second-order Møller–Plesset perturbation theory using numerical quadratures

Kazuya Ishimura, Seiichiro Ten-no

Journal:

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

Year:

2011

Language:

english

File:

PDF, 237 KB

english, 2011

26

Electronic Polarization Effect of the Water Environment in Charge-Separated Donor–Acceptor Systems: An Effective Fragment Potential Model Study

Yanai, Kazuma, Ishimura, Kazuya, Nakayama, Akira, Schmidt, Michael W., Gordon, Mark S., Hasegawa, Jun-ya

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 1.33 MB

english, 2016

27

Synthesis of a Novel Lithocene that has Aromatic-Like Nature with Nonaromatic Rings

Prof. Dr. Masaichi Saito, Takuya Kuwabara, Dr. Kazuya Ishimura, Prof. Dr. Shigeru Nagase

Journal:

Chemistry – An Asian Journal

Year:

2011

Language:

english

File:

PDF, 455 KB

english, 2011

28

Synthesis, Structures, and Properties of Plumboles

Saito, Masaichi, Sakaguchi, Masafumi, Tajima, Tomoyuki, Ishimura, Kazuya, Nagase, Shigeru

Journal:

Phosphorus Sulfur and Silicon and the Related Elements

Year:

2010

Language:

english

File:

PDF, 335 KB

english, 2010

29

Massively parallel MP2-F12 calculations on the K computer

Ohnishi, Yu-ya, Ishimura, Kazuya, Ten-no, Seiichiro

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 577 KB

english, 2015

30

Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies

Takagi, Nozomi, Nakagaki, Masayuki, Ishimura, Kazuya, Fukuda, Ryoichi, Ehara, Masahiro, Sakaki, Shigeyoshi

Journal:

Journal of Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 1.46 MB

english, 2018

31

Performance Evaluations of Parallelized DFT Calculations with SMASH on Intel Xeon Phi Processor

SAITOU, Sona, MOCHIZUKI, Yuji, YAMAZAKI, Yutaka, ISHIMURA, Kazuya

Journal:

Journal of Computer Chemistry Japan

Year:

2016

File:

PDF, 945 KB

2016

32

A new parallel algorithm of MP2 energy calculations

Kazuya Ishimura, Peter Pulay, Shigeru Nagase

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 172 KB

english, 2006

33

How Can We Understand Au 8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au 24 (ER) 20 and Au 20 (ER) 16 (E = Se, S; R = Ph, Me)? A Theoretical Study

Takagi, Nozomi, Ishimura, Kazuya, Matsui, Masafuyu, Fukuda, Ryoichi, Matsui, Toru, Nakajima, Takahito, Ehara, Masahiro, Sakaki, Shigeyoshi

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 1.81 MB

english, 2015

34

Growth Factor mRNA Expression in Colorectal Mucosal Biopsies from Ulcerative Colitis Patients: Association with Disease Duration

FUKUDA, Ryo, CHOWDHURY, Aktaruzzaman, ISHIMURA, Norihisa, ISHIHARA, Shunji, KAJI, Takekazu, HIRAKAWA, Kazuya, KUSHIYAMA, Yoshinori, ARIMA, Noriyuki, ADACHI, Kyoichi, ASHIZAWA, Nobuo, FUKUMOTO, Shiro

Journal:

Digestive Endoscopy

Year:

1996

File:

PDF, 925 KB

1996

35

Theoretical analysis of the kinetic isotope effect on carboxylation in RubisCO

Jiang, Tianlong, Moriwaki, Kenta, Kobayashi, Osamu, Ishimura, Kazuya, Danielache, Sebastian O., Nanbu, Shinkoh

Journal:

Journal of Computational Chemistry

Year:

2020

Language:

english

File:

PDF, 1.96 MB

english, 2020

36

C72 isomers: the IPR-satisfying cage is disfavored by both energy and entropy

Zdeněk Slanina, Kazuya Ishimura, Kaoru Kobayashi, Shigeru Nagase

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 281 KB

english, 2004

37

Synthesis, Structure, and Reaction of Tetraethyldilithiostannole

Saito, Masaichi, Kuwabara, Takuya, Kambayashi, Chika, Yoshioka, Michikazu, Ishimura, Kazuya, Nagase, Shigeru

Journal:

Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 391 KB

english, 2010

38

A First-Order Interacting Space Approach to Excited-State Molecular Interaction: Solvatochromic Shift of p -Coumaric Acid and Retinal Schiff Base

Yanai, Kazuma, Ishimura, Kazuya, Nakayama, Akira, Hasegawa, Jun-ya

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 1.21 MB

english, 2018

39

Reaction Behavior of NO Molecule on Surface of Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element

Takagi, Nozomi, Ishimura, Kazuya, Fukuda, Ryoichi, Ehara, Masahiro, Sakaki, Shigeyoshi

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 1.73 MB

english, 2019

40

New parallel algorithm for MP2 energy gradient calculations

Kazuya Ishimura, Peter Pulay, Shigeru Nagase

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 156 KB

english, 2007

41

A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methods

Kazuya Ishimura, Shigeru Nagase

Journal:

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

Year:

2008

Language:

english

File:

PDF, 127 KB

english, 2008

42

MPI/OpenMP Hybrid Parallel Algorithm for Hartree−Fock Calculations

Ishimura, Kazuya, Kuramoto, Kei, Ikuta, Yasuhiro, Hyodo, Shi-aki

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 173 KB

english, 2010

43

Synthesis and Structures of Lithium Salts of Stannole Anions

Saito, Masaichi, Kuwabara, Takuya, Ishimura, Kazuya, Nagase, Shigeru

Journal:

Bulletin of the Chemical Society of Japan

Year:

2010

Language:

english

File:

PDF, 144 KB

english, 2010

44

Theoretical Insight into Core-shell Preference for Bimetallic Pt-M (M = Ru, Rh, Os, and Ir) Cluster and Its Electronic Structure

Lu, Jing, Ishimura, Kazuya, Sakaki, Shigeyoshi

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.42 MB

english, 2018

45

Massively-parallel electron dynamics calculations in real-time and real-space: Toward applications to nanostructures of more than ten-nanometers in size

Noda, Masashi, Ishimura, Kazuya, Nobusada, Katsuyuki, Yabana, Kazuhiro, Boku, Taisuke

Journal:

Journal of Computational Physics

Year:

2014

Language:

english

File:

PDF, 634 KB

english, 2014

46

First-Principles Computational Visualization of Localized Surface Plasmon Resonance in Gold Nanoclusters

Iida, Kenji, Noda, Masashi, Ishimura, Kazuya, Nobusada, Katsuyuki

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.48 MB

english, 2014

47

Evaluation of the Culture Method NIHSJ-02 Alternative to ISO 10272-1:2006 for the Detection of Campylobacter jejuni and Campylobacter coli in Chicken: Collaborative Study

Momose, Yoshika, Okada, Yumiko, Asakura, Hiroshi, Ekawa, Tomoya, Masuda, Kazuya, Matsuoka, Hideaki, Yokoyama, Keiko, Kai, Akemi, Saito, Shioko, Hiramatsu, Reiji, Taguchi, Masumi, Ishimura, Katsuyuki,

Journal:

Journal of AOAC International

Year:

2013

Language:

english

File:

PDF, 366 KB

english, 2013

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