CiNii Articles

1

Production of the program on elementary INDO method and molecular expression [in Japanese]

高瀬洋一

Bulletin of Showa Pharmaceutical University (44), 65-113, 2010-00-00
2

Chartarins of Molecular Strucrures and Electronic Spectra of chartarins and Its Isomers [in Japanese]

KATAOKA Masahiro , SATO Tsuguo

… The molecular strucrures of chartarin and its isomers have been optimized by use of PM3 MO method.These molecules have been calculated to be planar.The calculated results for chartarin well agree with those for the chartarin part of the X-ray-determined structure of elsamicin A.CNDO/S calculations of chartarinand the observed spectrum.Further,PM3 and COSMO calculations show that both in the gas phase and in solvents,chartarin is the most stable. …

Journal of Tohoku Pharmaceutical University 55, 111-116, 2008-12-00

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3

Improved CNDO/S Calculation of Electronic Spectra of Organic COmpounds. I. New CNDO/S Calculation by Using an Improved Method of One-Center ELectron Repulsion Integral [in Japanese]

Hata Toshiyuki , Murakami Takahiro , Shibuya Hirotaka , Ono Yukio

Annual report of the Faculty of Pharmacy & Pharmaceutical Sciences, Fukuyama University 25, 92, 2007-00-00

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4

Quantum Chemical Calculations on Conformations and Absorption Spectra of Azo Dyes Consisting of Thiophene and 5-Membered Rings [in Japanese]

KOGO Yoshiya , TOKITA Sumio , NISHIMOTO Kichisuke

… ついでチオフェン系アゾ化合物について硫黄原子の3d-AOを含めた場合と含めない場合のCNDO/S計算を行い、最長波長吸収帯に対する3d-AOの寄与は無視し得ることが確認された。 … さらに、CNDO/S法およびTD-DFT法によりスペクトル計算をおこなった。 …

Journal of Computer Chemistry, Japan 6(2), 109-116, 2007

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5

Improved CNDO/S Calculation of Electronic Spectra of Organic Compounds. I. New CNDO/S Calculation by Using an Improved Method of One-Center Electron Repulsion Integral

HATA Toshiyuki , MURAKAMI Takahiro , SHIBUYA Hirotaka , ONO Yukio

… The NM-γ CNDO/S program previously developed by our group was modified by the introduction of a new one-center electron repulsion integral γ^<new>_<AA> … -CNDO/S method. … -CNDO/S method demonstrated that not only the calculated absorption maxima wavelengths and ionization potentials, but also the order and the assignment of orbitals coincided very well with those based on the results of experiments investigating a variety of polyenes, cyanynes, and polycyclic aromatic hydrocarbons. …

Chemical & pharmaceutical bulletin 54(5), 646-652, 2006-05-01

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6

28pXH-2 Construction of CNDO Hamiltonian from First-Principles : Application to Graphite [in Japanese]

Nakamura Kazuma , Arita Ryotaro , Yoshimoto Yoshihide , Tsuneyuki Shinji

Meeting abstracts of the Physical Society of Japan 61(1-2), 291, 2006-03-04

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7

Experimental and Theoretical Studies on Photodegradation of Fungicide Diniconazole

KATAGI Toshiyuki

… nm)照射によりE/Z異性化が進行するとともに, 分子内環化反応によりイソキノリン誘導体を生成した.半経験的分子軌道法であるAM1計算並びに核スピン-格子緩和時間の測定により推定されるZ-異性体の立体構造から対応する螢光性のフッ素誘導体の電子遷移を配置間相互作用を加味したCNDO/S計算により解析し, この結果に基づいた光分解反応指標(△Mij)から, 光誘起環化反応は励起一重項を経て進行する事が示唆された. …

Journal of pesticide science 27(2), 111-117, 2002-05-20

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8

Interaction Mode of H397A Mutant Carboxypeptidase Y with Protein Substrates Analyzed by the Surface Plasmon Resonance

NAKASE Hiroshi , JUNG Giman , UENO Hiroshi , HAYASHI Rikimaru , HARADA Yoshinori

… A correlation formula between the chemical shifts of inner-shell electrons and molecular-charge distributions is derived by an MO scheme with CNDO-type approximations. …

Bulletin of the Chemical Society of Japan 73(11), 2587-2590, 2000-11-15

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9

Structural and Spectral Characteristics of the Electrogenerated Tetracyanoethylene Dianion

OKUMURA Noriko , GOTO Masashi , UNO Bunji

… These spectral characteristics are well explained by CIS/6-31G(d)and semiempirical CNDO/S-CI calculations. …

Chemical & pharmaceutical bulletin 48(4), 537-541, 2000-04-01

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10

UV-Vis Absorption Study of cis- and trans-Poly(phenylacetylene)s Based on CNDO/S Calculation

ISHII Fumiaki , MATSUNAMI Shigeyuki , SHIBATA Minako , KAKUCHI Toyoji

Polymer Journal 31(1), 84-88, 1999-01-15

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11

Calculation of Electronic Absorption Spectra onAzocompaunds by Using CNDO/S Method

Sasaki Yorihiko , Kawakami Jun , Ishitaka Yoshihiko

Bulletin of the Faculty of Science and Technology Hirosaki University 1(1), 19-25, 1998-09-30

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12

A Semi-Empirical Model Study of the Electronic and Lattice Structure of a Pressure-Quenched Se-Te Mixed Crystal

IKAWA Atsushi

… The electronic and lattice structure of a pressttre-quenched Se-Te mixed crystal was sttrdiedusing a CNDO-type semi-empirical nuodel. …

Journal of the Physical Society of Japan 66(3), 676-683, 1997-03-15

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13

Analysis of Isomerization of Glyceryl Monopentadecanoates by Means of Semi-empirical Molecular Orbital Calculation [in Japanese]

NISHIDA Yuichi , TAKAHASHI Toshio

… The isomerization has been assessed by using various semi-empirical orbital calculations (i.e., CNDO/2, INDO, MINDO/3, MNDO, AM1 and PM3). …

Journal of Japan Oil Chemists' Society 45(2), 187-190, 1996-02-20

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14

Preferred Orientation of Crystallites in Tablets. IV. Features of the Preferred Orientation Plane

FUKUOKA Eihei , MAKITA Midori , YAMAMURA Shigeo

… The intermolecular interaction energies were calculated by the CNDO/2 (complete neglect of differential overlap) method. …

Chemical & pharmaceutical bulletin 41(7), 1284-1289, 1993-07-15

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15

Reaction Coordinate for the Proton-Transfer Reaction of Tropolone by the CNDO/2 Methed [in Japanese]

Cho Seikichi , Hagiwara Masanori

Science reports of the Faculty of Education, Gunma University 40, 41-53, 1992-00-00
16

Molecular Orbital Studies on the Structure-Activity Relationships of Catechol O-Methyltransferase Inhibitors.

Shinagawa Yasuko

… Molecular orbital calculations of inhibitor molecules were made by semi-empirical molecular orbital calculations, CNDO/2 (complete neglect of differential overlap) methods. …

The Japanese Journal of Pharmacology 58(2), 95-106, 1992

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17

Disproportionation of Carbon Monoxide on the Surface of Titanium and Vanadium Clusters.

Srivastava Arun Kumar , Tewari Kamla Kant , Kojima Isao

… In the framework of CNDO (Complete Neglect of Differential Overlap method) VOIP (Valance Orbital Ionization Potential) has been evaluated using the method of Anno and Sakai and for exchange integrals Wolfsberg–Helmholtz approximation has been used. …

Bulletin of the Chemical Society of Japan 64(10), 3121-3125, 1991

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18

CNDO/2 Calculation of Nuclear Quadrupole Coupling Constants in I_3Cl^+_2SbCl^-_6 [in Japanese]

MISHIMA Mituo

… The tight-binding approximation using the CNDO/2 method has been extended to inorganic polymeric chains containing 4th -row elements and the CNDO/2 parameters have been evaluated. …

Bulletin of Shimane Medical University 13, 59-67, 1990-12-00

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19

AM1 and CNDO/S study of 2,5-dimercapto-1,3,4-thiadiazole, the mesoionic 1,3,4-thiadiazolo(2,3-b)(1, 3)thiazine-2-thione and its dimerization derivative.

Buemi Giuseppe

… Their electronic spectra, as well as those of the parent 2,5-dimercapto-1,3,4-thiadiazole (I), have been calculated at CNDO/S level. …

Bulletin of the Chemical Society of Japan 63(10), 2991-2996, 1990

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20

On tautomerism and self-association of 2-pyridinol/2-pyridone system.

Millefiori Salvatore , Millefiori Arcangelo

… CNDO/2 wave functions were used throughly. …

Bulletin of the Chemical Society of Japan 63(10), 2981-2984, 1990

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