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51

Parameter-free exchange functional

Tsuneda, Takao, Hirao, Kimihiko

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 66 KB

english, 2000

52

A transversing connection between density functionals

Tsuneda, Takao, Kamiya, Muneaki, Morinaga, Naoki, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 342 KB

english, 2001

53

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

54

Theoretical study of the excitation spectra of five-membered ring compounds: Cyclopentadiene, furan, and pyrrole

Nakano, Haruyuki, Tsuneda, Takao, Hashimoto, Tomohiro, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 382 KB

english, 1996

55

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

56

RECENT ADVANCES IN ELECTRONIC STRUCTURE THEORY

NAKAJIMA, TAKAHITO, TSUNEDA, TAKAO, NAKANO, HARUYUKI, HIRAO, KIMIHIKO

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 1.54 MB

english, 2002

57

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

Year:

2014

Language:

english

File:

PDF, 468 KB

english, 2014

58

INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

YANAGISAWA, SUSUMU, TSUNEDA, TAKAO, HIRAO, KIMIHIKO

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 263 KB

english, 2005

59

Preface

Nakai, Hiromi, Tsuneda, Takao

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 68 KB

english, 2015

60

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

61

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

62

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

63

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

64

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

65

Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes

Nishimura, Yoshifumi, Tsuneda, Takao, Sato, Takeshi, Katouda, Michio, Irle, Stephan

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 3.25 MB

english, 2017

66

Theoretical Investigation of the H 2 O 2 -Induced Degradation Mechanism of Hydrated Nafion Membrane via Ether-Linkage Dissociation

Tsuneda, Takao, Singh, Raman K., Iiyama, Akihiro, Miyatake, Kenji

Journal:

Year:

2017

Language:

english

File:

PDF, 4.70 MB

english, 2017

67

AIP Conference Proceedings [AIP INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) - Rhodes, Greece (29 September–4 October 2009)] - Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems

Kishi, Ryohei, Bonness, Sean, Yoneda, Kyohei, Kubo, Takashi, Kamada, Kenji, Ohta, Koji, Champagne, Benoı̂t, Botek, Edith, Tsuneda, Takao, Nakano, Masayoshi

Year:

2012

Language:

english

File:

PDF, 292 KB

english, 2012

68

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

69

On low-lying excited states of extended nanographenes

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

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 1.09 MB

english, 2017

70

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

71

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

72

Theoretical investigations on hydrogen peroxide decomposition in aquo

Tsuneda, Takao, Taketsugu, Tetsuya

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.33 MB

english, 2018

73

2,6-Bis(trifluoromethyl)phenylboronic Esters as Protective Groups for Diols: A Protection/Deprotection Protocol for Use under Mild Conditions

Shimada, Naoyuki, Urata, Sari, Fukuhara, Kenji, Tsuneda, Takao, Makino, Kazuishi

Journal:

Organic Letters

Year:

2018

Language:

english

File:

PDF, 709 KB

english, 2018

74

Theoretical investigations on geometrical and electronic structures of silver clusters

Journal:

Journal of Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 873 KB

english, 2018

75

Relativistic Density Functional Theory

Journal:

Journal of Computer Chemistry Japan

Year:

2014

File:

PDF, 1.40 MB

2014

76

Roles of silver nanoclusters in surface-enhanced Raman spectroscopy

Tsuneda, Takao, Iwasa, Takeshi, Taketsugu, Tetsuya

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.50 MB

english, 2019

77

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

78

Density Functional Theory as a Data Science

Tsuneda✶, Takao

Journal:

The Chemical Record

Year:

2019

File:

PDF, 1.18 MB

2019

79

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

80

Modular Synthesis of Carbon-Substituted Furoxans via Radical Addition Pathway. Useful Tool for Transformation of Aliphatic Carboxylic Acids Based on “Build-and-Scrap” Strategy

Matsubara, Ryosuke, Kim, Hojin, Sakaguchi, Takaya, Xie, Weibin, Zhao, Xufeng, Nagoshi, Yuto, Wang, Chaoyu, Tateiwa, Masahiro, Ando, Akihiro, Hayashi, Masahiko, Yamanaka, Masahiro, Tsuneda, Takao

Journal:

Organic Letters

Year:

2020

Language:

english

File:

PDF, 1.83 MB

english, 2020

81

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

82

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, 1.12 MB

2020

83

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

84

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

85

Fenton reaction mechanism generating no OH radicals in Nafion membrane decomposition

Journal:

Scientific Reports

Year:

2020

File:

PDF, 4.21 MB

2020