Zobrazeno 1 - 10 of 21 pro vyhledávání: '"Kimihiro Hiruta"'
1
Practical PPP molecular orbital calculations of absorption maxima of quinones.Part 2. Evaluation of the spectrochemical softness based on the absolute hardness
Autor: Kichisuke Nishimoto, Kimihiro Hiruta, Sumio Tokita, Tatsuya Tachikawa
Publikováno v: Dyes and Pigments. 48:35-41
The first absorption maxima of linear para acenoquinones (LPAs) were calculated by the Pariser–Parr–Pople molecular orbital (PPP MO) method using a novel, two-centre electron repulsion integral new-γ. The spectrochemical softness parameter k in
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::82259edcfb4a924ab000342cd811db4f
https://doi.org/10.1016/s0143-7208(00)00079-6
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2
Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons. Part 6. Spectrochemical atomic softness parameter†
Autor: Kimihiro Hiruta, Tatsuya Tachikawa, Kichisuke Nishimoto, Sumio Tokita, Fumio Noguchi
Publikováno v: Journal of the Chemical Society, Perkin Transactions 2. :975-980
The excitation energies of the α-, β-, and p-bands of benzo-annelated polyacenes were estimated by the Pariser–Parr–Pople (PPP) molecular orbital calculation method using a novel concept for evaluating the two-centre electron repulsion integral
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ab2663ec0c4a70e3c121e5a64f87012a
https://doi.org/10.1039/b009661j
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3
MS-Windows Application for a PPP Calculation using the Novel Two-Center Electron Repulsion Integral
Autor: Nobuki Hanaoka, Kimihiro Hiruta, Tatsuya Tachikawa, Sumio Tokita, Kichisuke Nishimoto, Fumio Noguchi
Publikováno v: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals. 345:101-106
The application of Windows 95/98/NT for PPP MO (Pariser-Parr-Pople molecular orbital) calculation was developed by using the Inprise C++ builder. The novel two-center electron repulsion integral (new-γ), the concept of spectrochemical softness param
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f31b0a4d73e881e1232eec9b96bc0368
https://doi.org/10.1080/10587250008023902
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4
PPP Molecular Orbital Calculations of Polyenyl Cations and their Analogs using New-γ and Pseudo Atom Modeling
Autor: Sumio Tokita, Kimihiro Hiruta, Kichisuke Nishimoto, Tatsuya Tachikawa
Publikováno v: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals. 345:63-68
The first absorption bands of the tetramethyl polyenyl cations were calculated by the Pariser-Parr-Pople molecular orbital method. By considering the extraordinary hyperconjugation effect of methyl substituents and using the new-y, the calculated abs
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5fefd5bf42f1080b60fac108944dae94
https://doi.org/10.1080/10587250008023896
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5
Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons. Part 5
Autor: Kichisuke Nishimoto, Tatsuya Tachikawa, Sumio Tokita, Kimihiro Hiruta
Publikováno v: Dyes and Pigments. 44:123-129
For Pariser–Parr–Pople molecular orbital (PPP MO) calculations of the p -band of fluoranthene derivatives, the values of the spectrochemical softness (SCS) parameter k in a novel two centre electron repulsion integral new-γ were evaluated based
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ede791bcfb948ea14d92b696b8b564c7
https://doi.org/10.1016/s0143-7208(99)00083-2
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8
Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons part 3. Evaluation of the spectrochemical softness based on the model of composite molecules
Autor: Kimihiro Hiruta, Sumio Tokita, Kichisuke Nishimoto
Publikováno v: Dyes and Pigments. 34:273-286
For Pariser-Parr-Pople molecular orbital (PPP MO) calculations of the p -band of polycyclic aromatic hydrocarbons (PAHs), the values of spectrochemical softness parameter k of a novel two-centre electron repulsion integral, new-γ, were evaluated bas
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2df506950cd2f6d3a0686e922cb48d2a
https://doi.org/10.1016/s0143-7208(96)00084-8
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9
Molecular Design of Polycyclic Aromatic Hydrocarbons Based on Computer Experiments
Autor: Kichisuke Mshimoto, Kimihiro Hiruta, Sumio Tokita
Publikováno v: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals. 294:11-14
The computer-assisted molecular design for PAHs which absorb in longer wavelength region was performed under PPP approximation. To predict the absorption wavelength accurately, the new-y was used. The relationship between the annellation of PAHs and
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d336ce6333f221a72bc5ef2d04762785
https://doi.org/10.1080/10587259708032236
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10
Precise PPP molecular orbital calculations of the excitation energies of polycyclic aromatic hydrocarbons. Part 2: Evaluation of the spectrochemical softness parameter based on the spectroactive partial structure of a molecule
Autor: Sumio Tokita, Kichisuke Nishimoto, Kimihiro Hiruta
Publikováno v: Dyes and Pigments. 31:309-322
For precise Pariser-Parr-Pople molecular orbital (PPP MO) calculations, the values of the spectrochemical softness parameter (k) of a new two centre electron repulsion integral (new-γ) were evaluated based on an appropriate partial structure of cata
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a16066bfc705e7e25bb0cc7c22eb50fc
https://doi.org/10.1016/0143-7208(96)00006-x
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