Tsuneda, Takao: search on Z-Library

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1

Long-range correction for density functional theory

Tsuneda, Takao, Hirao, Kimihiko

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2014

Language:

english

File:

PDF, 1.00 MB

english, 2014

2

Anaerobic ammonium oxidation (anammox) irreversibly inhibited by methanol

Kazuichi Isaka, Yuichi Suwa, Yuya Kimura, Takao Yamagishi, Tatsuo Sumino, Satoshi Tsuneda

Journal:

Applied Microbiology and Biotechnology

Year:

2008

Language:

english

File:

PDF, 178 KB

english, 2008

3

A long-range correction scheme for generalized-gradient-approximation exchange functionals

Iikura, Hisayoshi, Tsuneda, Takao, Yanai, Takeshi, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 352 KB

english, 2001

4

On Koopmans’ theorem in density functional theory

Tsuneda, Takao, Song, Jong-Won, Suzuki, Satoshi, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.69 MB

english, 2010

5

Self-interaction corrections in density functional theory

Tsuneda, Takao, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.04 MB

english, 2014

6

Theoretical investigation of local proton conductance in the proton exchange membranes

Singh, Raman K., Tsuneda, Takao, Miyatake, Kenji, Watanabe, Masahiro

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 1.18 MB

english, 2014

7

Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation

Song, Jong-Won, Tsuneda, Takao, Sato, Takeshi, Hirao, Kimihiko

Journal:

Organic Letters

Year:

2010

Language:

english

File:

PDF, 921 KB

english, 2010

8

On principal features of organic electrolyte molecules in lithium ion battery performance

Tsuneda, Takao, Tateyama, Yoshitaka

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 4.27 MB

2019

9

Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations

Ayako Nakata, Takao Tsuneda, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 177 KB

english, 2009

10

Theoretical Investigations on the Photoinduced Phase Transition Mechanism of Tetrathiafulvalene- p -chloranil

Nakatsuka, Yutaka, Tsuneda, Takao, Sato, Takeshi, Hirao, Kimihiko

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 2.46 MB

english, 2011

11

The relativistic effect on energies of light elements: a RESC-BOP study

Susumu Yanagisawa, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

12

A new one-parameter progressive Colle–Salvetti-type correlation functional

Tsuneda, Takao, Suzumura, Toshihisa, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 469 KB

english, 1999

13

Orbital Energy-Based Reaction Analysis of SN2 Reactions

Tsuneda, Takao, Maeda, Satoshi, Harabuchi, Yu, Singh, Raman

Journal:

Year:

2016

Language:

english

File:

PDF, 1.62 MB

english, 2016

14

Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter

Song, Jong-Won, Hirosawa, Tsuyoshi, Tsuneda, Takao, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 353 KB

english, 2007

15

Roles of silver nanoclusters in surface-enhanced Raman spectroscopy

Tsuneda, Takao, Iwasa, Takeshi, Taketsugu, Tetsuya

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 5.50 MB

2019

16

Synthesis and Synthetic Application of Chloro- and Bromofuroxans

Matsubara, Ryosuke, Ando, Akihiro, Hasebe, Hayu, Kim, Hojin, Tsuneda, Takao, Hayashi, Masahiko

Journal:

Journal of Organic Chemistry

Year:

2020

File:

PDF, 1.99 MB

2020

17

Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory

Chiba, Mahito, Tsuneda, Takao, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 583 KB

english, 2006

18

A New Mechanism for the First Carbon−Carbon Bond Formation in the MTG Process: A Theoretical Study

Tajima, Nobuo, Tsuneda, Takao, Toyama, Fuminori, Hirao, Kimihiko

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 209 KB

english, 1998

19

Electron-nucleus correlation functional for multicomponent density-functional theory

Udagawa, Taro, Tsuneda, Takao, Tachikawa, Masanori

Journal:

Physical Review A

Year:

2014

Language:

english

File:

PDF, 494 KB

english, 2014

20

Relationship between orbital energy gaps and excitation energies for long-chain systems

Tsuneda, Takao, Singh, Raman K., Nakata, Ayako

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 596 KB

english, 2016

21

Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory

Seiken Tokura, Kiyoshi Yagi, Takao Tsuneda, Kimihiko Hirao

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 134 KB

english, 2007

22

Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions

Sato, Takeshi, Tsuneda, Takao, Hirao, Kimiko

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1017 KB

english, 2007

23

Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions

Singh, Raman K., Tsuneda, Takao

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 570 KB

english, 2013

24

Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer

Addicoat, Matthew A., Nishimura, Yoshifumi, Sato, Takeshi, Tsuneda, Takao, Irle, Stephan

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 640 KB

english, 2013

25

Observation of Microdefects in As-Grown Czochralski Silicon Crystals by Synchrotron Radiation Topography

Sugita, Yoshimitsu, Iida, Satoshi, Aoki, Yoshirou, Okitsu, Kouhei, Tsuneda, Masayuki, Takeno, Hiroshi, Abe, Takao, Kawata, Hiroshi

Journal:

Japanese Journal of Applied Physics

Year:

1993

Language:

english

File:

PDF, 248 KB

english, 1993

26

Theoretical and Experimental Studies on the NearâInfrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation

Kobayashi, Masato, Harada, Mei, Takakura, Hideo, Ando, Kanta, Goto, Yuto, Tsuneda, Takao, Ogawa, Mikako, Taketsugu, Tetsuya

Journal:

Year:

2020

File:

PDF, 749 KB

2020

27

An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations

Raman K. Singh, Takao Tsuneda, Kimihiko Hirao

Journal:

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

Year:

2011

Language:

english

File:

PDF, 368 KB

english, 2011

28

LONG-RANGE-CORRECTED TIME-DEPENDENT DENSITY FUNCTIONAL STUDY ON ELECTRONIC SPECTRA OF FIVE-MEMBERED RING COMPOUNDS AND FREE-BASE PORPHYRIN

TOKURA, SEIKEN, TSUNEDA, TAKAO, HIRAO, KIMIHIKO

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 274 KB

english, 2006

29

Experimental and Theoretical Infrared Spectroscopic Study on Hydrated Nafion Membrane

Singh, Raman K., Kunimatsu, Keiji, Miyatake, Kenji, Tsuneda, Takao

Journal:

Year:

2016

Language:

english

File:

PDF, 1.85 MB

english, 2016

30

Research activities of the theoretical chemistry group at the University of Tokyo

Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 481 KB

english, 2001

31

Density Functional Theory in Quantum Chemistry || Hartree–Fock Method

Year:

2014

Language:

english

File:

PDF, 468 KB

english, 2014

32

Theoretical Investigations on How to Reproduce d–π Bonds: Transition-Metal Cation–Benzene Complex Calculations

Tsuneda, Takao, Hirosawa, Tsuyoshi, Nakatsuka, Yutaka, Hirao, Kimihiko

Journal:

Bulletin of the Chemical Society of Japan

Year:

2009

Language:

english

File:

PDF, 311 KB

english, 2009

33

Diagram for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagram

Tsuneda, Takao, Singh, Raman Kumar, Chattaraj, Pratim K

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.89 MB

english, 2018

34

Theoretical Study on Molecular Property of Protactinium(V) and Uranium(VI) Oxocations: Why Does Protactinium(V) Form Monooxo Cations in Aqueous Solution?

Toraishi, Takashi, Tsuneda, Takao, Tanaka, Satoru

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 382 KB

english, 2006

35

A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer

Sato, Takeshi, Tsuneda, Takao, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.19 MB

english, 2005

36

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 Colle-Salvetti type electron-nucleus correlation functional for MC_DFT

Udagawa, Taro, Tsuneda, Takao, Tachikawa, Masanori

Year:

2015

Language:

english

File:

PDF, 148 KB

english, 2015

37

A reexamination of exchange energy functionals

Tsuneda, Takao, Suzumura, Toshihisa, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 354 KB

english, 1999

38

Mechanism of H 2 O 2 Decomposition by Triphenylphosphine Oxide

Tsuneda, Takao, Miyake, Junpei, Miyatake, Kenji

Journal:

Year:

2018

Language:

english

File:

PDF, 2.56 MB

english, 2018

39

Regional self-interaction correction of density functional theory

Takao Tsuneda, Muneaki Kamiya, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 141 KB

english, 2003

40

Fenton reaction mechanism generating no OH radicals in Nafion membrane decomposition

Journal:

Scientific Reports

Year:

2020

File:

PDF, 4.21 MB

2020

41

A dual-level state-specific time-dependent density-functional theory

Seiken Tokura, Takeshi Sato, Takao Tsuneda, Takahito Nakajima, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 152 KB

english, 2008

42

A new spin-polarized Colle-Salvetti-type correlation energy functional

Takao Tsuneda, Kimihiko Hirao

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 626 KB

english, 1997

43

Tailoring of a smooth polycrystalline gold surface as a suitable anchoring site for a self-assembled monolayer

Satoshi Tsuneda, Takao Ishida, Naoki Nishida, Masahiko Hara, Hiroyuki Sasabe, Wolfgang Knoll

Journal:

Thin Solid Films

Year:

1999

Language:

english

File:

PDF, 2.17 MB

english, 1999

44

High Resolution X-ray Photoelectron Spectroscopy Measurements of Octadecanethiol Self-Assembled Monolayers on Au(111)

Ishida, Takao, Hara, Masahiko, Kojima, Isao, Tsuneda, Satoshi, Nishida, Naoki, Sasabe, Hiroyuki, Knoll, Wolfgang

Journal:

Year:

1998

Language:

english

File:

PDF, 130 KB

english, 1998

45

A density functional study of van der Waals interactions

Kamiya, Muneaki, Tsuneda, Takao, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 372 KB

english, 2002

46

Chemical reaction analyses based on orbitals and orbital energies

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 773 KB

english, 2015

47

Parameter-free exchange functional

Tsuneda, Takao, Hirao, Kimihiko

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 66 KB

english, 2000

48

Theoretical and Experimental Studies on the NearâInfrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation

Kobayashi, Masato, Harada, Mei, Takakura, Hideo, Ando, Kanta, Goto, Yuto, Tsuneda, Takao, Ogawa, Mikako, Taketsugu, Tetsuya

Journal:

Year:

2020

File:

PDF, 1.67 MB

2020

49

Theoretical investigation of adsorption of organic molecules onto Fe(110) surface

Susumu Yanagisawa, Takao Tsuneda, Kimihiko Hirao, Yoichi Matsuzaki

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 1.12 MB

english, 2005

50

Surface-Conditioning Effect of Gold Substrates on Octadecanethiol Self-Assembled Monolayer Growth

Ishida, Takao, Tsuneda, Satoshi, Nishida, Naoki, Hara, Masahiko, Sasabe, Hiroyuki, Knoll, Wolfgang

Journal:

Year:

1997

Language:

english

File:

PDF, 148 KB

english, 1997

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