九州大学 研究者情報
論文一覧
青木 百合子(あおき ゆりこ) データ更新日:2017.06.21

教授 /  総合理工学研究院 物質科学部門 固体表面科学


原著論文
1. H. Teramae, and Y. Aoki, An Attempt at Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type Model-DNA, AIP Conference Proceedings, in press, 2017.06.
2. Y. Orimoto, K. Otsuka, K. Yagyu, H. Tochihara, T. Suzuki, and Y. Aoki, Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface, J. Phys. Chem. C, 2017, 121 (13), 7294–7302, 2017.03.
3. H. Teramae, and Y. Aoki, An Attempt at Theoretical Calculation of Electronic Structure of model-DNA, J. Comput. Chem. Jpn., 15(6), 219–220, 2017.01.
4. L. Jin, Y. Yan, and Y. Aoki, Computational scheme to determine local vibrations of large systems using elongation method, Theor. Chem. Acc., 136(1), 11, 2016.12.
5. Y. Orimoto, and Y. Aoki, Computational study of Cu-containing artificial DNA: twist angle dependence of magnetism, ChemistrySelect, 1(17), 5521-5529, 2016.10.
6. Y. Orimoto, and Y. Aoki, Automated property optimization via ab initio O(N) elongation method: application to (hyper-)polarizability in DNA, J. Chem. Phys., 145(2), 024107(1-10), 2016.06.
7. X. Zhu, and Y. Aoki, Development of molecular fragment interaction method for designing organic ferromagnets, J. Math. Chem., 54(8), 1585–1595, 2016.05.
8. X. Zhu, Y. Orimoto, and Y. Aoki, An efficient unrestricted PCM-elongation method for large high-spin polymer/dendrimer systems, Z. Phys. Chem., 230(5-7), 667–680, 2016.01.
9. Y. Orimoto, K. Liu, and Y. Aoki, Elongation method for electronic structure calculations of random DNA sequences, J. Comput. Chem., 36(28), 2103–2113, 2015.10.
10. X. Zhu, and Y. Aoki, Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects, Chem. Phys. Lett., 637, 143–147, 2015.09.
11. L. Jin, K. Liu, and Y. Aoki, Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method, J. Mol. Model., 21(5), 117(1-10), 2015.05.
12. K. Liu, J. Korchowiec, and Y. Aoki, Intermediate electrostatic field for the generalized elongation method, ChemPhysChem, 16(7), 1551-1556, 2015.05.
13. X. Zhu, and Y. Aoki, Development of minimized mixing molecular orbital method for designing organic ferromagnets, J. Comput. Chem., 36(16), 1232-1239, 2015.04.
14. Y. Orimoto, R. Yamamoto, P. Xie, K. Liu, A. Imamura, and Y. Aoki, Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems, J. Chem. Phys., 142(10), 104111(1-11), 2015.03.
15. K. Liu, Y. Orimoto, and Y. Aoki, Theoretical investigation of the pressure-induced insulator-to-metal-to-insulator transitions in one-dimensional bis(dimethylglyoximato) platinum(II), Pt(dmg)2, Polyhedron, 87, 141-146, 2015.02.
16. P. Kuźniarowicz, K. Liu, Y. Aoki, F. L. Gu, A. Stachowicz, and J. Korchowiec, Intermediate electrostatic field for the elongation method, J. Mol. Model., 20(6), 2277(1-8), 2014.05.
17. P. Xie, H. Teramae, K. Liu, and Y. Aoki, Reply to the Comment of Prof. Ladik on Peng Xie, Hiroyuki Teramae, Kai Liu, and Yuriko Aoki: “Electronic States of Mixed Base Pairs Systems of DNA and the Effect of Base Composition and Sequences on the Band Structures Using Screw Axis Translational Symmetry” Vol. 113, Page 489–496, (2013)., Int. J. Quantum Chem., 114(4), 303, 2014.02.
18. A. Imamura, and Y. Aoki, Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices, Chem. Phys. Lett., 590, 136-140, 2013.12.
19. L. Jiang, Y. Orimoto, and Y. Aoki, Stereoelectronic Effects in Menshutkin-Type SN2 Reactions: Theoretical Study Based on Through-Space/Bond Orbital Interaction Analysis, J. Phys. Org. Chem., 26(11), 885-891, 2013.11.
20. L. Jiang, Y. Orimoto, and Y. Aoki, Substituent Effects on Menshutkin-Type Reactions in the Gas Phase and Solutions: Theoretical Approach from the Orbital Interaction View, J. Chem. Theory Comput., 9(9), 4035-4045, 2013.07.
21. K. Liu, Y. Yan, F. L. Gu, and Y. Aoki, A modified localization scheme for the three-dimensional elongation method applied to large systems, Chem. Phys. Lett., 565, 143-147, 2013.04.
22. P. Xie, Y. Orimoto, and Y. Aoki, An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method, Materials, 6(3), 870-885, 2013.03.
23. P. Xie, H. Teramae, K. Liu, and Y. Aoki, Electronic states of mixed base pairs systems of DNA and the effect of base composition and sequences on the band structures using screw axis translational symmetry, Int. J. Quantum Chem., 113(4), 489-496, 2013.02.
24. A. Imamura and Y. Aoki, Electronic structures and molecular structures of polyynes, Int. J. Quantum Chem., 113(4), 423-427, 2013.02.
25. K. Liu, L. Peng, F. L. Gu, and Y. Aoki, Three dimensional elongation method for large molecular calculations, Chem. Phys. Lett., 560, 66-70, 2013.02.
26. X. Zhu and Y. Aoki, An analytical approach to predict high-spin stability of conjugated hydrocarbon radical polymers using minimized mixing nonbonding molecular orbitals, Curr. Phys. Chem., 3(1), 99-112, 2013.01.
27. L. Jiang and Y. Aoki, Sharp Increase in the (Hyper)polarizabilities of Quinoid Type Isonaphtothiophene (INT) Oligomers: A Quantum Chemical Insight, J. Phys. Chem. A, 116(51), 12492–12502, 2012.12.
28. A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki, Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems, AIP Conference Proceedings, 1504(1), 563-566, 2012.12.
29. Y. Aoki, and F. L. Gu, Generalized Elongation Method: From One-Dimension to Three-Dimension, International Conference of Computational Methods in Sciences and Engineering: Theory and Computation: Old Problems and New Challenge, AIP Conference Proceedings, 1504(1), 647-650, 2012.12.
30. F. L. Gu, and Y. Aoki, Elongation Method for Linear Scaling, AIP Conference Proceedings, 1504(1), 167-175, 2012.12.
31. O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki, Efficient algorithm for computing orbital energies within elongation method, AIP Conference Proceedings, 1504(1), 544-547, 2012.12.
32. K. Liu, J. Korchowiec, F. L. Gu, and Y. Aoki, Geometry Optimization for Large Systems by the Elongation Method, Theor. Chem. Acc., 131, 1277 (1-8), 2012.09.
33. Y. Aoki, and F. L. Gu, Elongation Method for Delocalized Nano-wires, Progress in Chemistry, 24(06), 886-909, 2012.06.
34. Y. Aoki and F. L. Gu, An elongation method for large systems toward bio-systems, Phys. Chem. Chem. Phys., 14(21), 7640-7668, 2012.05.
35. P. Xie, K. Liu, F. L. Gu, and Y. Aoki, Counter-ion effects of A- & B-type poly(dG)•poly(dC) and poly(dA)•poly(dT) DNA by elongation method, Int. J. Quantum Chem., 112(1), 230-239, 2012.01.
36. S. Onitsuka and Y. Aoki, Guidelines proposed for designing organic ferromagnets by using quantum chemical approach, Theor. Chem. Acc., 130(4-6), 789-806, 2011.10.
37. Y. Aoki, O. Loboda, K. Liu, M. A. Makowski, and F. L. Gu, Highly accurate O(N) method for delocalized systems, Theor. Chem. Acc., 130(4-6), 595-608, 2011.09.
38. G. Mazur, M. Makowski, R. l. Wlodarczyk, and Y. Aoki, Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes, Int. J. Quantum Chem., 111(4), 819-825, 2011.03.
39. M. Makowski, F. L. Gu, and Y. Aoki, Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis, J. Comput. Meth. Sci. Eng., 10(3-6), 473-481, 2011.02.
40. M. Makowski, J. Korchowiec, F. L. Gu, and Y. Aoki, Describing Electron Correlation Effects in the Framework of the Elongation Method—Elongation-MP2: Formalism, Implementation and Efficiency, J. Comput. Chem., 31(8), 1733-1740, 2010.06.
41. M. Miura and Y. Aoki, Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory, Mol. Phys., 108(2), 205-210, 2010.04.
42. A. Pomogaeva, F. L. Gu, A. Imamura, and Y. Aoki, Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2, 1, 3-chalcogendiazoles by the elongation method, Theor. Chem. Acc., 125(3-6), 453-460, 2010.03.
43. Y. Orimoto, F. L. Gu, J. Korchowiec, A. Imamura, and Y. Aoki, Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field, Theor. Chem. Acc., 125(3-6), 493-501, 2010.03.
44. L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki, Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method, Theor. Chem. Acc., 125(3-6), 511-520, 2010.03.
45. J. Korchowiec, P. D. Silva, M. Makowski, F. L. Gu, and Y. Aoki, Elongation Cutoff Technique at Kohn-Sham Level of Theory, Int. J. Quantum Chem., 110(12), 2130-2139, 2010.03.
46. J. Korchowiec, J. Lewandowski, M. Makowski, F. L. Gu, and Y. Aoki, Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling, J. Comput. Chem., 30(15), 2515-2525, 2009.11.
47. M. Miura and Y. Aoki, Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties, J. Comput. Chem., 30(14), 2213-2230, 2009.11.
48. G. -T. Yu, W. Chen, F. L. Gu, and Y. Aoki, Theoretical Study on Nonlinear Optical Properties of the Li+[calix[4]pyrrole]Li-Dimer, Trimer and its Polymer with Diffuse Excess Electrons, J. Comput. Chem., 31(4), 863-870, 2009.07.
49. H. -L. Xu, F. -F. Wang, Z. -R. Li, B. -Q. Wang, D. Wu, W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki, The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single-Walled Carbon Nanotube, J. Comput. Chem., 30(7), 1128-1134, 2009.05.
50. A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki, Band Structures Built by the Elongation Method, J. Chem. Phys., 130(19), 194106(1-8), 2009.05.
51. V. Pomogaev, F. L. Gu, A. Pomogaeva, and Y. Aoki, Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers, Int. J. Quantum Chem., 109(6), 1328-1340, 2009.05.
52. W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki, Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method, Chem. Phys. Lett., 474(1-3), 175-179, 2009.05.
53. W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki, Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method, J. Phys. Chem. C, 113(19), 8447-8454, 2009.04.
54. G. -T. Yu, W. Chen, F. L. Gu, Y. Orimoto, and Y. Aoki, Theoretical Study on Static (Hyper)polarizabilities for Polyimide by the Elongation Finite-Field Method, Mol. Phys., 107(1), 81-87, 2009.03.
55. V. Pomogaev, A. Pomogaeva, and Y. Aoki, Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods, J. Phys. Chem. A, 113(8), 1429-1433, 2009.02.
56. F. Ma, Z. -R. Li, H. -L. Xu, Z. -J. Li, Z. -S. Li, Y. Aoki, and F. L. Gu, Lithium Salt Electride with an Excess Electron Pair --- A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability, J. Phys. Chem. A, 112(45), 11462-11467, 2008.10.
57. M. Miura, Y. Orimoto, and Y. Aoki, Efficient analytical approach for predicting the Peierls distortion in molecular crystals, Phys. Rev. B, 77(16), 165105, 1-12, 2008.04.
58. F. -F. Wang, Z. -R. Li, D. Wu, B. -Q. Wang, Z. -J. Li, W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki, Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides(M+@n6adz)M'- (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion Outside of the Cage Complexants, J. Phys. Chem. B, 112(4), 1090-1094, 2008.04.
59. A. Pomogaeva, B. Kirtman, F. L. Gu, and Y. Aoki, Band structure built from oligomer calculations, J. Chem. Phys., 128(7), 074109(1-7), 2008.02.
60. A. Pomogaeva, F. L. Gu, B. Kirtman, and Y. Aoki, Band Structure of Polymer Extracted from Oligomer Calculations, Computation in Modern Science and Engineering, Proceedings of the ICCMSE 2007, 963(2), 118-121, 2007.12.
61. Y. Aoki, F. L. Gu, Y. Orimoto, S. Suhai, and A. Imamura, Elongation Method Applied to Aperiodic Systems - Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA, Computational Methods in Science and Engineering: Theory and Computation: Old Problems and New Challenge, Lectures Presented at the ICCMSE 2007, 963(1), 120-137, 2007.11.
62. S. Ohnishi, Y. Orimoto, F. L. Gu, and Y. Aoki, Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block, J. Chem. Phys., 127(8), 084702(1-11), 2007.08.
63. Y. Orimoto and Y. Aoki, Strong Electron Correlation Effects on First- and Second-order Hyperpolarizabilities in Zwitterionic σ-conjugated Systems: its Dependence on Substituents, Conformations, Spacer Size, and Basis Sets, J. Phys. Chem. A, 111(33), 8241-8249, 2007.06.
64. M. Miura, Y. Aoki, and B. Champagne, Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene, J. Chem. Phys., 127(8), 084103(1-16), 2007.06.
65. Y. Orimoto, F. L. Gu, A. Imamura, and Y. Aoki, Efficient and accurate calculations on the electronic structure of B-type poly(dG)-poly(dC) DNA by elongation method: First step toward the understanding of the biological properties of aperiodic DNA, J. Chem. Phys., 126(21), 215104(1-7), 2007.06.
66. S. Ohnishi, F. L. Gu, K. Naka, and Y. Aoki, Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal, Computing Letters, 3(4), 231-241, 2007.04.
67. R. Zhang, W. Q. Tian, F. L. Gu, and Y. Aoki, Theoretical studies on the adsorption of Si and C chains onto the unfaulted and faulted Si(111) surface, J. Phys. Chem. C, 111(17), 6350-6356, 2007.03.
68. H. -L. Xu, Z. -R. Li, D. Wu, B. -Q. Wang, Y. Li, F. L. Gu, and Y. Aoki, Structures and Large NLO Responses of New Electrides: Li-doped Fluorocarbon Chain, J. Am. Chem. Soc., 129(10), 2967-2970, 2007.02.
69. Y. Aoki, F. L. Gu, T. Nanri, and K. Murakami, Elongation Method with Parallelization, Lecture Series on Computer and Computational Sciences and Engineering, 7B, 1447-1450, 2006.11.
70. F. L. Gu, Y. Aoki, and B. Kirtman, Elongation Coupled-Perturbed Hartree-Fock Method, Lecture Series on Computer and Computational Sciences and Engineering, 7B, 1206-1209, 2006.11.
71. W. Q. Tian, J. -K. Feng, Y. A. Wang, and Y. Aoki, Search for suitable approximation methods for fullerene structure and relative stability studies: case study with C50, J. Chem. Phys., 125(9), 094105, 1-10, 2006.09.
72. Y. -Q. Jing, Z. -R. Li, D. Wu, Y. Li, B.-Q. Wang, F. L. Gu, and Y. Aoki, Shape effect on the large first hyperpolarizability of alkalide systems: Li+(NH3)4M- (M= Li, Na and K), ChemPhysChem, 7(8), 1759-1763, 2006.07.
73. Z. -R. Li, F. -F. Wang, D. Wu, Y. Li, W. Chen, X. -Y. Sun, F. L. Gu, and Y. Aoki, Royal-crown-shaped electride Li3-N3-Be containing two superatoms:new knowledge on aromaticity, J. Comput. Chem., 27(8), 986-993, 2006.06.
74. M. Makowski, J. Korchowiec, F. L. Gu, and Y. Aoki, Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems, J. Comput. Chem., 27(13), 1603-1619, 2006.06.
75. J. Korchowiec, F. L. Gu, and Y. Aoki, Elongation method for linear scaling SCF calculations of polymers, Journal of Computational Methods in Science and Engineering, 6(1-4), 189-200, 2006.04.
76. F. L. Gu, M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse, and Y. Aoki, Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities. Application to the 3-methyl-4-nitropyridine 1-oxide and 2-Methyl-4-nitroaniline crystals, Journal of Computational Methods in Science and Engineering, 6(1-4), 171-188, 2006.04.
77. W. Q. Tian, M. Ge, F. L. Gu, T. Yamada, and Y. Aoki, Binary Clusters AuPt and Au6Pt: Structure and Reactivity within Density Functional Theory, J. Phys. Chem. A, 110(19), 6285-6293, 2006.03.
78. Y. Orimoto, T. Imai, K. Naka, and Y. Aoki, Ab Initio MO Analysis of Interaction Paths between Radicals in Ferromagnetic Organic Systems, J. Phys. Chem. A, 110(17), 5803-5808, 2006.03.
79. Y. Orimoto, and Y. Aoki, Analytical Method for Predicting Ferromagnetic Properties of Benzyl-Radical Polymers Based on NBMO Theory, J. Chem. Theory Comput., 2(3), 786-796, 2006.03.
80. W. Chen, Z. Li, C. Sun, F. L. Gu, and Y. Aoki, Nonlinear Optical Properties of Alkalides Li+(calix[4]pyrrole)M-(M=Li, Na and Kl): Alkali Anion Atomic Number Dependence, J. Am. Chem. Soc. Communication, 128(4), 1072-1073, 2006.02.
81. A. Imamura and Y. Aoki, Molecular design of a π-conjugated single-chain electronically conductive polymer, Int. J. Quantum Chem., 106(8), 1924-1933, 2006.02.
82. Y. Orimoto and Y. Aoki, Quantum-Chemical Approach to the Solvatochromic Transition in Polysilane Derivatives, J. Polym. Sci. Part B: Polymer Physics, 44(1), 119-133, 2006.01.
83. W. Q. Tian, M. Ge, F. L. Gu, and Y. Aoki, Bimetallic clusters Pt6Au: geometrical and electronic structure within density functional theory, J. Phys. Chem. A, 109(43), 9860-9866, 2005.11.
84. Y. Aoki, M. Makowski, and F. L. Gu, Performance of the Elongation Method for Large Systems, Lecture Series on Computer and Computational Sciences and Engineering, 4A-4B, 699-702, 2005.10.
85. F. L. Gu, B. Kirtman, and Y. Aoki, Localization Scheme for the Elongation Method: in the Presence of an Electric Field, Lecture Series on Computer and Computational Sciences and Engineering, 4A-4B, 639-642, 2005.10.
86. J. Korchowiec, F. L. Gu, and Y. Aoki, Elongation Method at Restricted Open-Shell Hartree-Fock Level of Theory, Int. J. Quantum Chem., 105(6), 875-882, 2005.06.
87. Y. Orimoto, K. Naka, K. Takeda, and Y. Aoki, Ab initio MO study on [3+2] annulation using b-phenylthio-acryloylsilanes with alkyl methyl ketone enolates and its through-space/bond interaction analysis, Organic & Biomolecular Chemistry, 3(12), 2244-2249, 2005.05.
88. Y. Orimoto, K. Naka, and Y. Aoki, NBO-Based CI/MP Through-Space/Bond Interaction Analysis and its Application to Stereoelectronic Effects in SN2 Reactions, Int. J. Quantum Chem., 104(6), 911-918, 2005.05.
89. Y. Mouri, Y. Fujiwara, T. Aoki, H. Yoshida, K. Naka, Y. Aoki, H. Yonemura, S. Yamada, T. Haino, Y. Fukazawa, and Y. Tanimoto, High Magnetic Field Effects on Biradical Lifetimes: Evaluation of Magnetic Field Dependence and Chain Length Dependence Using Calculated g and Hyperfine Tensors, Bull. Chem. Soc. Jpn., 78(5), 804-813, 2005.05.
90. J. Korchowiec, F. L. Gu, A. Imamura, B. Kirtman, and Y. Aoki, Elongation Method with Cut-off Technique for Linear SCF Scaling, Int. J. Quantum Chem., 102(5), 785-794, 2005.01.
91. F. L. Gu, Y. Aoki, J. Korchowiec, A. Imamura, and B. Kirtman, A new localization scheme for the elongation method, J. Chem. Phys., 121(21), 10385-10391, 2004.12.
92. F. L. Gu, B. Champagne, and Y. Aoki, Evaluation of Nonlinear Susceptibilities of 3-Methyl-4-nitropyridine 1-oxide Crystal: An Application of the Elongation Method to Nonlinear Optical Properties, Lecture Series on Computer and Computational Sciences and Engineering, 1, 779-782, 2004.11.
93. Y. Aoki, F. L. Gu, and J. Korchowiec, Elongation Method at Semi-empirical and ab initio Levels for Large Systems, Lecture Series on Computer and Computational Sciences and Engineering, 1, 775-778, 2004.11.
94. T. Tada, Y. Aoki, and A. Imamura, An analytical molecular orbital approach in Tetrathiafulvalene Tetracyano-quinodimethane (TTF-TCNQ), Mol. Phys., 102(18), 1891-1901, 2004.09.
95. F. L. Gu, Z. Chen, H. Jiao, W. Q. Tian, Y. Aoki, W. Thiel, and P. R. Schleyer, Study on the Optical and Magnetic Properties of C48N12 Azafullerene Isomers, Phys. Chem. Chem. Phys., 6(19), 4566-4570, 2004.08.
96. S. Ohnishi, F. L. Gu, K. Naka, A. Imamura, B. Kirtman, and Y. Aoki, Calculation of Static (Hyper)Polarizabilities for p-Conjugated Donor/Acceptor Molecules and Block Co-Polymers by the Elongation Finite-Field Method, J. Phys. Chem. A, 108(40), 8478-8484, 2004.07.
97. Y. Orimoto and Y. Aoki, Enhanced hyperpolarizability via electron correlations in donor-sigma-acceptor systems, Phys. Rev. A, 68(6), 063808(1-6), 2003.12.
98. Y. Kawabata, T. Itaya, K. Ueda, H. Ochiai, Y. Aoki, and A. Imamura, Novel-Type Charge-Transfer Complex Formation between Indoxyl Sulfate and Anthraquinonesulfonate Ions in an Aqueous Polyelectrolyte Solution, Polymer Journal, 35(1), 50-55, 2003.11.
99. Y. Kawabata, T. Itaya, K. Ueda, Y. Aoki, and A. Imamura, A Theoretical Treatment of Charge-Transfer Interaction in an Aqueous Solution of Polyelectrolyte, Polymer Journal, 35(7), 573-577, 2003.07.
100. F. L. Gu, Y. Aoki, A. Imamura, D. M. Bishop, and B. Kirtman, Application of the Elongation Method to Nonlinear Optical Properties: Finite Field Approach for Calculating Static Electric (Hyper)polarizabilities, Mol. Phys., 101(10), 1487-1494, 2003.05.
101. Y. Orimoto and Y. Aoki, Pure Through-Bond State in Organic Molecules for Analysis of the Relationship Between Intramolecular Interactions and Total Energy, Int. J. Quantum Chem., 92(4), 355-366, 2003.04.
102. B. Champagne, D. Jacquemin, F. L. Gu, Y. Aoki, B. Kirtman, and D. M. Bishop, Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers, Chem. Phys. Lett., 373(5-6), 539-549, 2003.04.
103. Y. Orimoto and Y. Aoki, Important Role of Si Main Chain for Solvatochromism in Poly[bis(4-propoxybutyl) silylene], J. Polym. Sci. Part A: Polymer Chemistry, 41(4), 483-486, 2003.02.
104. T. Mukawa, T. Goto, H. Nariai, Y. Aoki, A. Imamura, and T. Takeuchi, Novel Strategy for Molecular Imprinting of Phenolic Compounds Utilizing Disulfide Templates, J. Pharm. Biomed. Anal., 30, 1943-1947, 2003.01.
105. Y. Aoki, T. Tada, and Y. Orimoto, Poly(para-phenylene) with the End Structure of CH2-(C6H4) n - Provides Nearly Zero Band Gaps in Long Chains with n>6, Phys. Rev. B, 66(19), 193104, 1-4, 2002.11.
106. F. L. Gu, Y. Aoki, and D. M. Bishop, Crystal Orbital Calculation of Coupled-Perturbed Hartree-Fock Dynamic (Hyper) polarizabilities for Polydiacetylene and Polybutatriene, J. Chem. Phys., 117(1), 385-395, 2002.07.
107. Y. Orimoto and Y. Aoki, Ab Initio Through-Space/Bond-Interaction Analysis of the Long C-C Bonds in Bi(Anthracene-9,10- Dimethylene) Photoisomers, Int. J. Quantum Chem., 86(5), 456-467, 2002.05.
108. T. Tada and Y. Aoki, An Analytical Molecular Orbital Approach for Modeling of Low-Dimensional Conductors in Molecular Crystals, Int. J. Quantum Chem., 86(4), 401-415, 2002.04.
109. T. Tada, and Y. Aoki, Efficient Ab initio Molecular-Orbital Approach to Quasi-One-Dimensional Molecular Crystals Based on Neighboring-Interaction-Localized Molecular Orbitals, Phys. Rev. B, 65(11), 113113, 1-4, 2002.03.
110. S. Sugiki, Y. Aoki, and A. Imamura, A Quantum Chemical Study on the Phase Transition from a p-Conjugated Stacking System to a Covalent Bonding System, J. Mol. Struct.(Theochem), 579(1-3), 45-52, 2002.03.
111. J-T. Kim, M-J. Lee, U-R. Kim, M. Kimura, Y. Aoki, and A. Imamura, Theoretical Synthesis of Poly-(2-hydroxyethylmethacrylate) by Uniform Localization of Molecular Orbitals Calculation, J. Polym. Sci. Part A:Polym. Chem., 39(15), 2677-2682, 2001.08.
112. J. Ladik, A. Imamura, Y. Aoki, M. B. R. Y. Ruiz, and P. Otto, Approximate Methods of the Calculation of Effective Energies in Disordered Chains I. Comparative Theoretical Study of the Energy Properties of Structural Isomers of Polypropene, J. Mol. Struct.(Theochem), 491(1), 49-56, 1999.11.
113. A. Imamura, Y. Orimoto, and Y. Aoki, Molecular and Electronic Structures of Bipolaron in Poly-para-phenylene in Terms of of Molecular Orbitals Symmetry, Theor. Chem. Acc., 102(1-6), 180-187, 1999.06.
114. G. Raether, Y. Aoki, and A. Imamura, Performance of the Elongation Method with Larger Basis Sets, Int. J. Quantum Chem., 74(1), 35-47, 1999.04.
115. Y. Aoki and A. Imamura, A simple Rule to Find Non-Disjoint NBMO Degenerate Systems for Designing High-Spin Organic Molecules, Int. J. Quantum Chem., 74(5), 491-502, 1999.04.
116. A. Imamura, H. Sugiyama, Y. Orimoto, and Y. Aoki, Ab Initio Through Space/Bond Interaction Analysis on the Stereoelectronic Effect by Modifying the Exponents of the Basis Set, Int. J. Quantum Chem., 74(6), 761-768, 1999.04.
117. T. Yamazaki, Y. Aoki, and A. Imamura, A Method for Calculating Electric Dipole Transition Moments Using Small CI Spaces Based on the Concept of Interaction Frontier Orbitals, Chem. Phys. Lett., 295(5-6), 431-438, 1998.10.
118. T. Tada, Y. Aoki, and A. Imamura, The Contributions of Chalcogen to the Peierls Instability in Model Crystals of Charge- Transfer Complexes, Synthetic Metals, 95(3), 169-177, 1998.06.
119. Y. Kurihara, Y. Aoki, and A. Imamura, Calculations of Phase Transition of Polydiacetylenes Using Localized Molecular Orbitals by Elongation Method, J. Chem. Phys., 108(24), 10303-10308, 1998.06.
120. Y. Kurihara, Y. Aoki, and A. Imamura, Calculations of the Excitation Energies of All-trans and 11,12s-dicis Retinals Using Localized Molecular Orbitals Obtained by the Elongation Method, J. Chem. Phys., 107(9), 3569-3575, 1997.09.
121. A. Imamura and Y. Aoki, An Elongation Method to Calculate the Electronic Structure of Non-periodical Periodical Polymers, Advances in Colloid and Interface Science, 71-72, 147-164, 1997.09.
122. M. Mitani, Y. Aoki, and A. Imamura, Geometry Optimization of Polymers by the Elongation Method, Int. J. Quantum Chem., 64(3), 301-323, 1997.04.
123. Y. Aoki, T. Tada, and A. Imamura, Molecular Orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Crystals of Charge-Transfer Complexes, Int. J. Quantum Chem., 64(3), 325-336, 1997.04.
124. A. Imamura, H. Ohtani, and Y. Aoki, Model Calculations of the Intrinsic Reaction Coordinate for the Ion Permeation of Sodium Channels, "Progress in Cell Research: Towards Molecular Biophysics of Ion Channels" ed by M. Sokabe and A. Auerbach, Elsevier, Amsterdam (1997), 253-259, 1997.04.
125. A. Imamura, H. Kubota, Y. Ogawa, and Y. Aoki, Molecular Orbital Study on the Ferroelectricity of Odd Nylons, Mol. Cryst. Liq. Cryst., 278(1), 99-109, 1996.03.
126. Y. Aoki and A. Imamura, An Analytical Hückel-type Approach to the Relationship between Peierls Instability in Polyenes and Interchain Interaction, J. Chem. Phys., 103(22), 9726-9737, 1995.12.
127. M. Mitani, Y. Aoki, and A. Imamura, Electronic Structures of Large, Extended, Nonperiodic Systems by Using the Elongation Method: Model Calculations for the Cluster Series of Polymer and the Molecular Stacking on Surface, Int. J. Quantum Chem., 54(3), 167-196 , 1995.05.
128. Y. Aoki, S. Suhai, and A. Imamura, An Efficient Cluster Elongation Method in Density Functional Theory and Its Application to Poly-hydrogen-bonding Molecules, J. Chem. Phys., 101(12), 10808-10823, 1994.12.
129. A. Imamura, Y. Aoki, K. Nishimoto, Y. Kurihara, and A. Nagao, Calculations of the Electronic Structure of Various Aperiodic Polymers by an Elongation Method, Int. J. Quantum Chem., 52(2), 309-320, 1994.10.
130. Y. Aoki, S. Suhai, and A. Imamura, A Density Functional Elongation Method for the Theoretical Synthesis of Aperiodic Polymers, Int. J. Quantum Chem., 52(2), 267-280 , 1994.10.
131. M. Mitani, Y. Aoki, and A. Imamura, A Novel Molecular Orbital Method for the Calculations of Polymer Systems with Local Aperiodic Part---The Combination of the Elongation Method with the Supercell Method, J. Chem. Phys., 100(3), 2346-2358, 1994.02.
132. H. Kubota, Y. Aoki, and A. Imamura, Ab initio Study of the Relationship between the Pressure and the Change in the Dipole Moment of a Molecule in a Ferroelectric Crystal, Bull. Chem. Soc. Jpn., 67(1), 13-20, 1994.01.
133. Y. Aoki and A. Imamura, Local Density of States of Aperiodic Polymers Using the Localized Orbitals from an ab initio Elongation Method, J. Chem. Phys., 97(11), 8432-8440, 1992.12.
134. Y. Aoki and A. Imamura, A Simple Treatment to Design NBMO Degenerate Systems in Alternant and Non-Alternant Hydrocarbons, Theor. Chim. Acta, 84(3), 155-180, 1992.11.
135. Y. Aoki, and A. Imamura, Self-Consistent-Field Perturbational Approach to Aperiodic Polymers, J. Mol. Struc.(Theochem), 235(1-2), 95-105 , 1991.10.
136. S. Hayashi, Y. Aoki, and A. Imamura, A Study using a Through Space/Bond Interaction Analysis for the Band Structures of Substituted Polyacetylene-Be Systems, Synthetic Metals, 36(1), 1-25 , 1990.05.
137. A. Imamura, Y. Aoki, and K. Maekawa, A Theoretical Synthesis of Polymers by Using Uniform Localization of Molecular Orbitals----- Proposal of an Elongation Method, J. Chem. Phys., 95(7), 5419-5431 , 1991.10.
138. Y. Aoki, A. Imamura, and I. Murata, A Molecular Orbital Study on the Electron Donating and Accepting Abilities of Non-alternant Polycyclic Conjugated Hydrocarbons, Tetrahedron, 46(19), 6659-6672 , 1990.04.
139. K. Seki, H. Tanaka, T. Ohta, Y. Aoki, A. Imamura, H. Fujimoto, H. Yamamoto, and H. Inokuchi, Electronic Structure of Poly(tetrafluoroethylene) Studied by UPS, VUV Absorption, and Band Calculations, Phys. Scripta, 41(1), 167-171, 1990.04.
140. Y. Aoki, A. Imamura, and E. Watanabe, An Energy-decomposition Technique for the Analysis of Band Structure and Its Application to Polyphosphazene and Its Halogenated Derivatives, J. Mol. Struc.(Theochem), 188(3-4), 321-335 , 1989.08.
141. Y. Aoki, A. Imamura, and K. Morokuma, Self-Consistent-Field Variational Approach to the Interaction between a Polymer and a Small Molecule, Theor. Chim. Acta, 75(4), 247-260, 1989.07.
142. Y. Aoki, A. Imamura, and K. Morokuma, Self-Consistent-Field Iterative Transfer Perturbation Method and Its Application to the Interaction between a Polymer and a Small Molecule, J. Chem. Phys., 89(2), 1147-1152, 1988.07.
143. Y. Aoki, A. Imamura, and T. Sasaki, A Through Space/Bond Interaction Analysis of the Shape of the Band Structure of Polyacetylene, Bull. Chem. Soc. Jpn., 61(4), 1063-1070 , 1988.04.
144. A. Imamura and Y. Aoki, Perturbational Approach to Aperiodicity of Polymer Systems, Int. J. Quantum Chem., 32(S21), 137-151 , 1987.03.
145. A. Imamura and Y. Aoki, Iterative Transfer Perturbation Method and Its Applications to the Interaction between a Polymer and Small Molecules, Synthetic Metals, 17(1-3), 135-141, 1987.01.
146. A. Imamura and Y. Aoki, An Iterative Transfer Perturbation Method and Its Application to the Interaction between a Polymer and a Small Molecule, Chem. Phys. Lett., 130(5), 390-394, 1986.10.
147. A. Imamura, Y. Aoki, S. Suhai, and J. Ladik, Perturbational Approach to the Interaction between a Polymer and a Small Molecule, J. Chem. Phys., 83(11), 5727-5734, 1985.12.
148. Y. Aoki, A. Imamura, and H. Teramae, A Through Space/Bond Interaction Analysis on the Shape of Band Structure of Polynitrilomethylidyne, Bull. Chem. Soc. Jpn., 58(10), 2737-2745, 1985.10.
149. H. Nishizawa and Y. Aoki, The Crystallization of Anatase and the Conversion to Bronze-Type TiO2 under Hydrothermal Conditions, J. Solid State Chem., 56(2), 158-165, 1985.02.
150. A. Imamura and Y. Aoki, A Novel Iterative Transfer Perturbation Method and Its Application to the Extended Hückel Method, Bull. Chem. Soc. Jpn., 58(5), 1376-1379 , 1985.05.

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