| Yuriko Aoki | Last modified date：2024.01.05 |
Professor /
Material Science /
Department of Advanced Materials Science and Engineering /
Faculty of Engineering Sciences
Papers
| 1. | X. Huang, Y. Orimoto, and Y. Aoki, Theoretical design of durable and strong polycarbonate against photodegradation, Phys. Chem. Chem. Phys., 10.1039/D3CP03533F, 26, 57-61, 2024.01. |
| 2. | M. Higashino, D. Aso, Y. Orimoto, and Y. Aoki, Multiscale investigation for CO2 capture using membrane with AEEA: Significance of fluid flow and AEEA content to CO2 permeance, Int. J. Heat Mass Transf., 201(1), 123564, 2023.02. |
| 3. | D. Mashkovtsev, Y. Orimoto, and Y. Aoki, Fast and accurate calculation of UV-Vis spectrum with Modified Local Excitation Approximation, J. Chem. Theory Comput., https://doi.org/10.1021/acs.jctc.3c00266, 19, 5548-5562, 2023.07. |
| 4. | M. Higashino, D. Aso, Y. Yamashita, Y. Orimoto, and Y. Aoki, Effects of fluid flow on the rate limiting for CO2 capture by an AEEA containing membrane, J. Environ. Chem. Eng., https://doi.org/10.1016/j.jece.2023.110820, 11, 5, 110820, 2023.10. |
| 5. | K. Hisama, Y. Orimoto, A. Pomogaeva, K. Nakatani, and Y. Aoki, Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules, J. Chem. Phys., 10.1063/5.0050096, 155(4), 044110, 2021.07, The ab initio elongation (ELG) method based on a polymerization concept is a feasible way to perform linear-scaling electronic structure calculations for huge aperiodic molecules while maintaining computational accuracy. In the method, the electronic structures are sequentially elongated by repeating (1) the conversion of canonical molecular orbitals (CMOs) to region-localized MOs (RLMOs), that is, active RLMOs localized onto a region close to an attacking monomer or frozen RLMOs localized onto the remaining region, and the subsequent (2) partial self-consistent-field calculations for an interaction space composed of the active RLMOs and the attacking monomer. For each ELG process, one can obtain local CMOs for the interaction space and the corresponding local orbital energies. Local site information, such as the local highest-occupied/lowest-unoccupied MOs, can be acquired with linear-scaling efficiency by correctly including electronic effects from the frozen region. In this study, we performed a local electronic structure analysis using the ELG method for various DNA block polymers with different sequential patterns. This benchmark aimed to confirm the effectiveness of the method toward the efficient detection of a singular local electronic structure in unknown systems as a future practical application. We discussed the high-throughput efficiency of our method and proposed a strategy to detect singular electronic structures by combining with a machine learning technique.. |
| 6. | D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki, Why does 2-(2-aminoethylamino)ethanol have superior CO2 separation performance to monoethanolamine?: A computational study, Phys. Chem. Chem. Phys., 10.1039/D2CP01136K, 24, 14172-14176, 2022.05. |
| 7. | Y. Orimoto, K. Hisama, and Y. Aoki, Local electronic structure analysis by ab initio elongation method: a benchmark using DNA block polymers, J. Chem. Phys., 10.1063/5.0087726, 156(20), 204114, 2022.05. |
| 8. | X. Zhao, K. Nagashima, G. Zhang, T. Hosomi, H. Yoshida, Y. Akihiro, M. Kanai, W. Mizukami, Z. Zhu, T. Takahashi, M. Suzuki, B. Samransuksamer, G. Meng, T. Yasui, Y. Aoki, Y. Baba, and T. Yanagida, Synthesis of Monodispersedly Sized ZnO Nanowires from Randomly Sized Seeds, Nano Lett. 2020, 10.1021/acs.nanolett.9b04367, 20, 599-605, 2020.04, [URL]. |
| 9. | J. Liu, K. Nagashima, H. Yamashita, W. Mizukami, J. Uzuhashi, T. Hosomi, M. Kanai, X. Zhao, Y. Miura, G. Zhang, T. Takahashi, M. Suzuki, D. Sakai, B. Samransuksamer, Y. He, T. Ohkubo, T. Yasui, Y. Aoki, J. Ho, Y. Baba, and T. Yanagida, Face-selective tungstate ions drive zinc oxide nanowire growth direction and dopant incorporation, Commun. Mater., 10.1038/s43246-020-00063-5, 1(58), 1-10, 2020.08. |
| 10. | M. Ivonina, Y. Orimoto, and Y. Aoki, Nonlinear optical properties of push-pull systems containing [2.2]paracyclophane: theoretical study via elongation method, Chem. Phys. Lett., 10.1016/j.cplett.2020.137760, 755, 137760, 2020.09. |
| 11. | D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki, Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: a significant role of water molecule, Chem. Phys. Lett., 10.1016/j.cplett.2021.139070, 783, 139070, 2021.11. |
| 12. | G. Zhang, T. Hosomi, W. Mizukami, J. Liu, K. Nagashima, T. Takahashi, M. Kanai, T. Sugiyama, T. Yasui, Y. Aoki, Y. Baba, J. C. Ho, and T. Yanagida, A thermally robust and strongly oxidizing surface of WO3hydrate nanowires for electrical aldehyde sensing with long-term stability, J. Mater. Chem. A, 10.1039/D0TA11287A, 9, 5815 - 5824, 2021.01. |
| 13. | X. Huang, Y. Orimoto, and Y. Aoki, Theoretical Analysis on Properties of Ground and Excited States for Photodissociation of C–O bond in Polycarbonate, J. Phys. Chem. A, 10.1021/acs.jpca.1c03074, 125(31), 6662-6673, 2021.07. |
| 14. | M. Ivonina, Y. Orimoto, and Y. Aoki, Quantum chemistry-machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push-pull polymers, J. Chem. Phys., 10.1063/5.0040342, 154, 124107, 2021.03, Nonlinear optical properties of organic chromophores are of great interest in diverse photonic and optoelectronic applications. To elucidate general trends in the behaviors of molecules, large amounts of data are required. Therefore, both an accurate and a rapid computational approach can significantly promote the theoretical design of molecules. In this work, we combined quantum chemistry and machine learning (ML) to study the first hyperpolarizability (β) in [2.2]paracyclophane-containing push–pull compounds with various terminal donor/acceptor pairs and molecular lengths. To generate reference β values for ML, the ab initio elongation finite-field method was used, allowing us to treat long polymer chains with linear scale efficiency and high computational accuracy. A neural network (NN) model was built for β prediction, and the relevant molecular descriptors were selected using a genetic algorithm. The established NN model accurately reproduced the β values (R2 > 0.99) of long molecules based on the input quantum chemical properties (dipole moment, frontier molecular orbitals, etc.) of only the shortest systems and additional information about the actual system length. To obtain general trends in molecular descriptor–target property relationships learned by the NN, three approaches for explaining the ML decisions (i.e., partial dependence, accumulated local effects, and permutation feature importance) were used. The effect of donor/acceptor alternation on β in the studied systems was examined. The asymmetric extension of molecular regions end-capped with donors and acceptors produced unequal β responses. The results revealed how the electronic properties originating from the nature of substituents on the microscale controlled the magnitude of β according to the NN approximation. The applied approach facilitates the conceptual discoveries in chemistry by using ML to both (i) efficiently generate data and (ii) provide a source of information about causal correlations among system properties.. |
| 15. | Y. Orimoto, Y. Aoki, and A. Imamura, Extraction of One-Handed Helical Frontier Orbital in Even [n]Cumulenes by Breaking Mirror Images of Right- and Left-Handed Helical Orbitals: Theoretical Study, J. Phys. Chem. C, 10.1021/acs.jpcc.9b01829, 123(17), 11134-11139, 2019.04. |
| 16. | C. Wang, T. Hosomi, K. Nagashima, T. Takahashi, G. Zhang, M. Kanai, H. Zeng, W. Mizukami, N. Shioya, T. Shimoaka, T. Tamaoka, H. Yoshida, S. Takeda, T. Yasui, Y. Baba, Y. Aoki, J. Terao, T. Hasegawa, and T. Yanagida, Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces, Nano Lett., 10.1021/acs.nanolett.8b05180, 19(4), 2443–2449, 2019.03. |
| 17. | D. Mashkovtsev, W. Mizukami, J. Korchowiec, A. Stachowicz-Kuśnierz, and Y. Aoki, Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers, J. Comput. Chem., 10.1002/jcc.26389, 41, 2203-2212, 2020.07. |
| 18. | T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki, Microscopic Hopping Mechanism of Isolated PTCDA Molecule on Reactive Ge(001) Surface, J. Phys. Chem. C, 10.1021/acs.jpcc.0c05858, 124(45), 24704–24712, 2020.10. |
| 19. | Y. Aoki, Y. Orimoto, and A. Imamura, One-handed Helical orbitals in conjugated molecules, ACS Cent. Sci., 10.1021/acscentsci.8b00228, 4(6), 664-665, 2018.05, 二個の縮重螺旋軌道をもつクムレンは、スピントロニクス、分析、エナンチオ選択反応の利用のために改造できることを示した。. |
| 20. | Y. Orimoto, S. Shirane, and Y. Aoki, Extent of Structural Change during the Reaction and Its Relationship to Isoselectivity in Polypropylene Polymerization with ansa-Zirconocene/Borate Catalyst: A Computational Study, J. Comput. Chem., 10.1002/jcc.26040, 40(30), 2622-2635, 2019.08. |
| 21. | D. R. Price, L. Peng, S. Li, F. L. Gu, and Y. Aoki, Elongation toward Linear Scaling: Two Electron Integrals in Regionally Localized Molecular Orbital Basis, Acta Scientiarum Naturalium Universitatis Sunyatseni, 10.13471/j.cnki.acta.snus.2019.01.011, 58(1), 91-102, 2019.01. |
| 22. | H. Teramae and Y. Aoki, Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B-type DNA, AIP Conference Proceedings, 10.1063/1.5079055, 2040, 020013(1-4) , 2018.07. |
| 23. | 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, 10.1021/acs.jpcc.7b00314, 121(13), 7294–7302, 2017.03. |
| 24. | Y. Orimoto, K. Kato, and Y. Aoki, Importance of Through-Space Interaction of [2,2ʹ]-Paracyclophane-oligo(p-phenylenevinylene) Molecular Wires for Photovoltaic Application and Effective Wire Design by Chemical Substitution, J. Phys. Chem. C, 10.1021/acs.jpcc.7b05730, 121(33), 17703–17711, 2017.07. |
| 25. | Y. Orimoto, K. Ishimoto, and Y. Aoki, Role of Pyridinium Groups and Iodide Ions in Photoelectrochromism in Viologen-Based Ion-Pair Charge-Transfer Complexes: Molecular Orbital Analysis, J. Phys. Chem. C, 10.1021/acs.jpcc.7b10281, 122(8), 4546–4556, 2018.02. |
| 26. | H. Teramae and Y. Aoki, An Attempt at Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type Model-DNA, AIP Conference Proceedings, 10.1063/1.5012302, 1906, 030023(1-4), 2017.11. |
| 27. | H. Teramae and Y. Aoki, An Attempt at Theoretical Calculation of Electronic Structure of model-DNA, J. Comput. Chem. Jpn., 10.2477/jccj.2016-0057, 15(6), 219–220, 2017.01. |
| 28. | Y. Orimoto and Y. Aoki, Computational study of Cu-containing artificial DNA: twist angle dependence of magnetism, ChemistrySelect, 10.1002/slct.201600940, 1(17), 5521-5529, 2016.10. |
| 29. | Y. Orimoto and Y. Aoki, Automated property optimization via ab initio O(N) elongation method: application to (hyper-)polarizability in DNA, J. Chem. Phys., 10.1063/1.4956456, 145(2), 024107(1-10), 2016.06. |
| 30. | X. Zhu and Y. Aoki, Development of molecular fragment interaction method for designing organic ferromagnets, J. Math. Chem., 10.1007/s10910-016-0638-3, 54(8), 1585–1595, 2016.05. |
| 31. | X. Zhu and Y. Aoki, Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects, Chem. Phys. Lett., doi:10.1016/j.cplett.2015.07.060, 637, 143–147, 2015.09. |
| 32. | X. Zhu and Y. Aoki, Development of minimized mixing molecular orbital method for designing organic ferromagnets, J. Comput. Chem., DOI: 10.1002/jcc.23915, 36(16), 1232-1239, 2015.04. |
| 33. | A. Imamura and Y. Aoki, Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices, Chem. Phys. Lett., 10.1016/j.cplett.2013.10.064, 590, 136-140, 2013.12. |
| 34. | 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, 10.1063/1.4771778, 1504(1), 647-650, 2012.12. |
| 35. | F. L. Gu and Y. Aoki, Elongation Method for Linear Scaling, AIP Conference Proceedings, 10.1063/1.4771712, 1504(1), 167-175, 2012.12. |
| 36. | Y. Aoki and F. L. Gu, Elongation Method for Delocalized Nano-wires, Progress in Chemistry, 24(06), 886-909, 2012.06. |
| 37. | 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. |
| 38. | 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. |
| 39. | Y. Aoki and A. Imamura, Self-Consistent-Field Perturbational Approach to Aperiodic Polymers, J. Mol. Struc.(Theochem), 235(1-2), 95-105, 1991.10. |
| 40. | Z. J. Li, F. F. Wang, Z. R. Li, H. L. Xu, X. R. Huang, D. Wu, W. Chen, G. T. Yu, F. L. Gu, and Y. Aoki, Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M2•+TCNQ•- (M = Li, Na, K), P.C.C.P., 10.1039/B809161G, 11(2), 402-408, 2008.11. |
| 41. | W. Q. Li, W. Q. Tian, J. K. Feng, Z. Z. Liu, A. M. Ren, C. C. Sun, and Y. Aoki, Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity, J. Comput. Chem., 10.1002/jcc.20650, 28(9), 1467-1475, 2007.07. |
| 42. | Y. Aoki and F. L. Gu, An elongation method for large systems toward bio-systems, Phys. Chem. Chem. Phys., 10.1039/C2CP24033E, 14(21), 7640-7668, 2012.05. |
| 43. | O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki, Efficient algorithm for computing orbital energies within elongation method, AIP Conference Proceedings, 10.1063/1.4771755, 1504(1), 544-547, 2012.12. |
| 44. | 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, 10.1063/1.4771759, 1504(1), 563-566, 2012.12. |
| 45. | L. Jin, Y. Yan, and Y. Aoki, Computational scheme to determine local vibrations of large systems using elongation method, Theor. Chem. Acc., 10.1007/s00214-016-2030-6, 136(1), 11, 2016.12. |
| 46. | X. Zhu, Y. Orimoto, and Y. Aoki, An efficient unrestricted PCM-elongation method for large high-spin polymer/dendrimer systems, Z. Phys. Chem., DOI: 10.1515/zpch-2015-0722, 230(5-7), 667–680, 2016.01. |
| 47. | Y. Orimoto, K. Liu, and Y. Aoki, Elongation method for electronic structure calculations of random DNA sequences, J. Comput. Chem., DOI: 10.1002/jcc.24047, 36(28), 2103–2113, 2015.10. |
| 48. | K. Liu, J. Korchowiec, and Y. Aoki, Intermediate electrostatic field for the generalized elongation method, ChemPhysChem, DOI: 10.1002/cphc.201402901, 16(7), 1551-1556, 2015.05. |
| 49. | 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., 10.1063/1.4913931, 142(10), 104111(1-11), 2015.03. |
| 50. | 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., doi:10.1007/s00894-015-2666-5, 21(5), 117(1-10), 2015.05. |
| 51. | 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, doi:10.1016/j.poly.2014.11.013, 87, 141-146, 2015.02. |
| 52. | 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. |
| 53. | 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, 10.1021/jp308681t, 116(51), 12492–12502, 2012.12. |
| 54. | A. Pomogaeva, B. Kirtman, F. L. Gu, and Y. Aoki, Band structure built from oligomer calculations, J. Chem. Phys., 10.1063/1.2840354, 128(7), 074109(1-7), 2008.02. |
| 55. | 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. |
| 56. | K. Liu, L. Peng, F. L. Gu, and Y. Aoki, Three dimensional elongation method for large molecular calculations, Chem. Phys. Lett., 10.1016/j.cplett.2012.12.046, 560, 66-70, 2013.02. |
| 57. | 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. |
| 58. | 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. |
| 59. | 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. |
| 60. | 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. |
| 61. | P. Kuźniarowicz, K. Liu, Y. Aoki, F. L. Gu, A. Stachowicz, and J. Korchowiec, Intermediate electrostatic field for the elongation method, J. Mol. Model., doi: 10.1007/s00894-014-2277-6, 20(6), 2277(1-8), 2014.05. |
| 62. | 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. |
| 63. | 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., 10.3233/JCM-2010-0312, 10(3-6), 473-481, 2011.02. |
| 64. | 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. |
| 65. | 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. |
| 66. | 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. |
| 67. | 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. |
| 68. | 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. |
| 69. | 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. |
| 70. | 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. |
| 71. | 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. |
| 72. | 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. |
| 73. | 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., 10.1002/qua.24543, 114(4), 303, 2014.02. |
| 74. | 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., 10.1016/j.cplett.2013.02.039, 565, 143-147, 2013.04. |
| 75. | 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., 10.2174/1877946811303010014, 3(1), 99-112, 2013.01. |
| 76. | K. Liu, J. Korchowiec, F. L. Gu, and Y. Aoki, Geometry Optimization for Large Systems by the Elongation Method, Theor. Chem. Acc., 10.1007/s00214-012-1277-9, 131, 1277 (1-8), 2012.09. |
| 77. | 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., 10.1002/poc.3186, 26(11), 885-891, 2013.11. |
| 78. | 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., 10.1021/ct4006163, 9(9), 4035-4045, 2013.07. |
| 79. | 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. |
| 80. | 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. |
| 81. | 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, 10.1295/polymj.35.573, 35(7), 573-577, 2003.07. |
| 82. | 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, 10.1295/polymj.35.50, 35(1), 50-55, 2003.11. |
| 83. | 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, 10.1021/jp047935c, 108(40), 8478-8484, 2004.07. |
| 84. | 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., 10.1039/b409468a, 6(19), 4566-4570, 2004.08. |
| 85. | T. Tada, Y. Aoki, and A. Imamura, An analytical molecular orbital approach in Tetrathiafulvalene Tetracyano-quinodimethane (TTF-TCNQ), Mol. Phys., 10.1080/00268970410001728889, 102(18), 1891-1901, 2004.09. |
| 86. | F. L. Gu, Y. Aoki, J. Korchowiec, A. Imamura, and B. Kirtman, A new localization scheme for the elongation method, J. Chem. Phys., 10.1063/1.1812736, 121(21), 10385-10391, 2004.12. |
| 87. | 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., 10.1002/qua.20448, 102(5), 785-794, 2005.01. |
| 88. | 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, 10.1039/b503520a, 3(12), 2244-2249, 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., 10.1246/bcsj.78.804, 78(5), 804-813, 2005.05. |
| 90. | J. Korchowiec, F. L. Gu, and Y. Aoki, Elongation Method at Restricted Open-Shell Hartree-Fock Level of Theory, Int. J. Quantum Chem., 10.1002/qua.20684, 105(6), 875-882, 2005.06. |
| 91. | 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, 10.1021/jp053961e, 109(43), 9860-9866, 2005.11. |
| 92. | 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. |
| 93. | 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. |
| 94. | P. Xie, Y. Orimoto, and Y. Aoki, An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method, Materials, 10.3390/ma6030870, 6(3), 870-885, 2013.03. |
| 95. | 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., 10.1002/qua.24199, 113(4), 489-496, 2013.02. |
| 96. | A. Imamura and Y. Aoki, Electronic structures and molecular structures of polyynes, Int. J. Quantum Chem., 10.1002/qua.24244, 113(4), 423-427, 2013.02. |
| 97. | 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., DOI 10.1002/qua.22876, 111(4), 819-825, 2011.03. |
| 98. | Y. Aoki, O. Loboda, K. Liu, M. A. Makowski, and F. L. Gu, Highly accurate O(N) method for delocalized systems, Theor. Chem. Acc., 10.1007/s00214-011-1011-z, 130(4-6), 595-608, 2011.09. |
| 99. | 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. |
| 100. | 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. |
| 101. | 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. |
| 102. | 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. |
| 103. | 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. |
| 104. | 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. |
| 105. | 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. |
| 106. | 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., 10.1002/qua.23230, 112(1), 230-239, 2012.01. |
| 107. | S. Onitsuka and Y. Aoki, Guidelines proposed for designing organic ferromagnets by using quantum chemical approach, Theor. Chem. Acc., 10.1007/s00214-011-1037-2, 130(4-6), 789-806, 2011.10. |
| 108. | 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. |
| 109. | 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. |
| 110. | 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. |
| 111. | 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. |
| 112. | 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. |
| 113. | 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. |
| 114. | 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. |
| 115. | 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. |
| 116. | 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. |
| 117. | 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. |
| 118. | 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., DOI:10.1016/j.cplett.2009.04.049, 474(1-3), 175-179, 2009.05. |
| 119. | 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. |
| 120. | 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., 10.1002/jcc.21373, 31(4), 863-870, 2009.07. |
| 121. | 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. |
| 122. | 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., 10.1002/jcc. 21462, 31(8), 1733-1740, 2010.06. |
| 123. | 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. |
| 124. | 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. |
| 125. | 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. |
| 126. | 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. |
| 127. | 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. |
| 128. | 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. |
| 129. | A. Imamura and Y. Aoki, Perturbational Approach to Aperiodicity of Polymer Systems, Int. J. Quantum Chem., 32(S21), 137-151 , 1987.03. |
| 130. | 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. |
| 131. | 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. |
| 132. | 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. |
| 133. | 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. |
| 134. | 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. |
| 135. | 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. |
| 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 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. |
| 139. | 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. |
| 140. | 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. |
| 141. | 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. |
| 142. | 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. |
| 143. | 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. |
| 144. | 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. |
| 145. | 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. |
| 146. | 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. |
| 147. | 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. |
| 148. | 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. |
| 149. | 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. |
| 150. | 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. |
| 151. | 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. |
| 152. | 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. |
| 153. | 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. |
| 154. | 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. |
| 155. | 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. |
| 156. | 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. |
| 157. | 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. |
| 158. | 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. |
| 159. | 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. |
| 160. | 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. |
| 161. | 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. |
| 162. | 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. |
| 163. | 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. |
| 164. | 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. |
| 165. | 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. |
| 166. | 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. |
| 167. | 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., DOI 10.1007/s00214-009-0669-y, 125(3-6), 511-520, 2010.03. |
| 168. | 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., 10.1002/qua.22562 , 110(12), 2130-2139, 2010.03. |
| 169. | M. Miura and Y. Aoki, Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory, Mol. Phys., DOI: 10.1080/00268971003596169 , 108(2), 205-210, 2010.04. |
| 170. | 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. |
| 171. | 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. |
| 172. | 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. |
| 173. | 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. |
| 174. | 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., DOI 10.1007/s00214-009-0662-5, 125(3-6), 493-501, 2010.03. |
| 175. | 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., DOI 10.1007/s00214-009-0576-2, 125(3-6), 453-460, 2010.03. |
| 176. | 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. |
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