[1] 審査を経た公表論文
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◆繰込み摂動論・変分法による非周期性高分子の電子状態に関する研究 1) A Novel Iterative Transfer Perturbation Method and Its Application to the Extended Huckel Method, A. Imamura and Y. Aoki, Bull. Chem. Soc. Jpn., 58, 1376-1379 (1985). 2) Perturbational Approach to the Interaction between a Polymer and a Small Molecule, A. Imamura, Y. Aoki, S. Suhai, and J. Ladik, J. Chem. Phys., 83, 5727-5734 (1985). 3) An Iterative Transfer Perturbation Method and Its Application to the Interaction between a Polymer and a Small Molecule, A. Imamura and Y. Aoki, Chem. Phys. Lett., 130, 390-394 (1986). 4) Iterative Transfer Perturbation Method and Its Applications to the Interaction between a Polymer and Small Molecules, A. Imamura and Y. Aoki, Synthetic Metals, 17, 135-141 (1987). 5) Perturbational Approach to Aperiodicity of Polymer Systems, A. Imamura and Y. Aoki, Int. J. Quantum Chem., S21, 137-151 (1987). 6) Self-Consistent-Field Iterative Transfer Perturbation Method and Its Application to the Interaction between a Polymer and a Small Molecule, Y. Aoki, A. Imamura, and K. Morokuma, J. Chem. Phys., 89, 1147-1152 (1988). 7) Self-Consistent-Field Variational Approach to the Interaction between a Polymer and a Small Molecule, Y. Aoki, A. Imamura, and K. Morokuma, Theor. Chim. Acta, 75, 247-260 (1989). 8) Self-Consistent-Field Perturbational Approach to Aperiodic Polymers, Y. Aoki and A. Imamura, J. Mol. Struc.(Theochem), 235, 95-105 (1991). |
◆Through Space/Bond 相互作用解析方法の開発と応用に関する研究 1) A Through Space/Bond Interaction Analysis on the Shape of Band Structure of Polynitrilomethylidyne, Y. Aoki, A. Imamura, and H. Teramae, Bull. Chem. Soc. Jpn., 58, 2737-2745 (1985). 2) A Through Space/Bond Interaction Analysis of the Shape of the Band Structure of Polyacetylene, Y. Aoki, A. Imamura, and T. Sasaki, Bull. Chem. Soc. Jpn., 61, 1063-1070 (1988). 3) A Study using a Through Space/Bond Interaction Analysis for the Band Structures of Substituted Polyacetylene-Be Systems, S. Hayashi, Y. Aoki, and A. Imamura, Synthetic Metals, 36, 1-25 (1990). 4) Ab Initio Through Space/Bond Interaction Analysis on the Stereoelectronic Effect by Modifying the Exponents of the Basis Set, A. Imamura, H. Sugiyama, Y. Orimoto and Y. Aoki, Int. J. Quantum Chem., 74, 761-768 (1999). 5) Ab Initio Through-Space/Bond-Interaction Analysis of the Long C-C Bonds in Bi(Anthracene-9,10-Dimethylene) photoisomers, Y. Orimoto and Y. Aoki, Int. J. Quantum Chem., 86, 456-467 (2002). 6) Pure Through-Bond State in Organic Molecules for Analysis of the Relationship Between Intramolecular Interactions and Total Energy, Y. Orimoto and Y. Aoki, Int. J. Quantum Chem., 92, 355-366 (2003). 7) Enhanced hyperpolarizability via electron correlations in donor-sigma-acceptor systems, Y. Orimoto and Y. Aoki, Phys. Rev. A, 68, 063808(1-6) (2003). 8) NBO-Based CI/MP Through-Space/Bond Interaction Analysis and its Application to Stereoelectronic Effects in SN2 Reactions, Y. Orimoto, K. Naka and Y. Aoki, Int. J. Quantum Chem., 104, 911-918 (2005). 9) Ab initio MO study on [3+2] annulation using β-phenylthio-acryloylsilanes with alkyl methyl ketone enolates and its through-space/bond interaction analysis, Y. Orimoto, K. Naka, K. Takeda and Y. Aoki, Org. Biomol. Chem., 3, 2244-2249 (2005). 10) Stereoelectronic Effects in Menshutkin-Type SN2 Reactions: Theoretical Study Based on Through-Space/Bond Orbital Interaction Analysis, L. Jiang, Y. Orimoto, and Y. Aoki, J. Phys. Org. Chem., 26(11), 885-891 (2013). 11) Substituent Effects on Menshutkin-Type Reactions in the Gas Phase and Solutions: Theoretical Approach from the Orbital Interaction View, L. Jiang, Y. Orimoto, and Y. Aoki, J. Chem. Theory Comput., 9(9), 4035-4045 (2013). 12)Importance of Through-Space Interaction of [2,2ʹ]-Paracyclophane-oligo(p-phenylenevinylene) Molecular Wires for Photovoltaic Application and Effective Wire Design by Chemical Substitution, Y. Orimoto, K. Kato, and Y. Aoki, J. Phys. Chem. C, 121 (33), 17703–17711(2017).
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◆有機強磁性高分子の設計に関する論文 1) A Molecular Orbital Study on the Electron Donating and Accepting Abilities of Non-alternant Polycyclic Conjugated Hydrocarbons, Y. Aoki, A. Imamura, and I. Murata, Tetrahedron, 46, 6659-6672 (1990). 2) A Simple Treatment to Design NBMO Degenerate Systems in Alternant and Non-Alternant Hydrocarbons, Y. Aoki and A. Imamura, Theor. Chim. Acta, 84, 155-180 (1992). 3) A simple rule to find non-disjoint NBMO degenerate systems for designing high-spin organic molecules, Y. Aoki and A. Imamura, Int. J. Quantum Chem., 74, 491-502 (1999). 4) Analytical Method for Predicting Ferromagnetic Properties of Benzyl-Radical Polymers Based on NBMO Theory, Y. Orimoto and Y. Aoki, J. Chem. Theory Comput., 2(3), 786-796 (2006). 5) Ab Initio MO Analysis of Interaction Paths between Radicals in Ferromagnetic Organic Systems, Y. Orimoto, T. Imai, K. Naka, and Y. Aoki, J. Phys. Chem. A, 110(17), 5803-5808 (2006). 6) Guidelines proposed for designing organic ferromagnets by using quantum chemical approach, S. Onitsuka, and Y. Aoki, Theor. Chem. Acc., 130(4-6), 789-806 (2011). 7) An analytical approach to predict high-spin stability of conjugated hydrocarbon radical polymers using minimized mixing nonbonding molecular orbitals, X. Zhu and Y. Aoki, Curr. Phys. Chem., 3(1), 99-112 (2013). 8) Development of minimized mixing molecular orbital method for designing organic ferromagnets, X. Zhu and Y. Aoki, J. Comput. Chem., 36(16), 1232-1239 (2015). 9) Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects, X. Zhu and Y. Aoki, Chem. Phys. Lett., 637, 143-147, (2015). 10) An efficient unrestricted PCM-elongation method for large high-spin polymer/dendrimer systems, X. Zhu Y. Orimoto, and Y. Aoki, Z. Phys. Chem., 230(5-7), 667–680, (2016). 11) Development of molecular fragment interaction method for designing organic ferromagnets, X. Zhu, and Y. Aoki, J. Math. Chem., 54(8), 1585–1595, (2016). 12) Computational study of Cu-containing artificial DNA: twist angle dependence of magnetism, Y. Orimoto, and Y. Aoki, ChemistrySelect, 1(17), 5521-5529, (2016). |
◆ランダム高分子の理論的重合法-Elongation法-に関する研究 1) A Theoretical Synthesis of Polymers by Using Uniform Localization of Molecular Orbitals----- Proposal of an Elongation Method, A. Imamura, Y. Aoki, and K. Maekawa, J. Chem. Phys., 95, 5419-5431 (1991). 2) Local Density of States of Aperiodic Polymers Using the Localized Orbitals from an ab initio Elongation Method, Y. Aoki and A. Imamura, J. Chem. Phys., 97, 8432-8440 (1992). 3) Calculations of the Electronic Structure of Various Aperiodic Polymers by an Elongation Method, A. Imamura, Y. Aoki, K. Nishimoto, Y. Kurihara, and A. Nagao, Int. J. Quantum Chem., 52, 309-320 (1994). 4) A Density Functional Elongation Method for the Theoretical Synthesis of Aperiodic Polymers, Y. Aoki, S. Suhai, and A. Imamura, Int. J. Quantum Chem., 52, 267-280 (1994). 5) 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, M. Mitani, Y. Aoki, and A. Imamura, J. Chem. Phys., 100, 2346-2358 (1994). 6) An Efficient Cluster Elongation Method in Density Functional Theory and Its Application to Poly-hydrogen-bonding Molecules, Y. Aoki, S. Suhai, and A. Imamura, J. Chem. Phys., 101, 10808-10823 (1994). 7) 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, M. Mitani, Y. Aoki, and A. Imamura, Int. J. Quantum Chem., 54, 167-196 (1995). 8) Geometry Optimization of Polymers by the Elongation Method, M. Mitani, Y. Aoki, and A. Imamura, Int. J. Quantum Chem., 64, 301-323 (1997). 9) Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained by the elongation method, Y. Kurihara, Y. Aoki, and A. Imamura, J. Chem. Phys., 107, 3569-3575 (1997). 10) An elongation method to calculate the electronic structure of non-periodical periodical polymers, A. Imamura and Y. Aoki, Advances in Colloid and Interface Science, 71-72, 147-164 (1997). 11) Calculations of Phase Transition of Polydiacetylenes Using Localized Molecular Orbitals by Elongation Method, Y. kurihara, Y. Aoki, and A. Imamura, J. Chem. Phys., 108, 10303-10308 (1998). 12) Performance of the elongation method with larger basis sets, G. Raether, Y. Aoki, and A. Imamura, Int. J. Quantum Chem., 74, 35-47 (1999). 13) 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. Ladik, A. Imamura, Y. Aoki, M. B. R. Y. Ruiz, and P. Otto, J. Mol. Struct.(Theochem), 491, 49-56 (1999). 14) Theoretical Synthesis of Poly-(2-hydroxyethylmethacrylate) by Uniform Localization of Molecular Orbitals Calculation, J-T. Kim, M-J. Lee, U-R. Kim, M. Kimura, Y. Aoki, and A. Imamura, J. Polym. Sci. Part A: Polym. Chem., 39, 2677-2682 (2001). 15) Application of the elongation method to nonlinear optical properties: finite field approach for calculating static electric (hyper)polarizabilities, F. L. Gu, Y. Aoki, A. Imamura, D. M. Bishop, and B. Kirtman, Mol. Phys., 101, 1487-1494 (2003). 16) Calculation of Static (Hyper)Polarizabilities for p-Conjugated Donor/Acceptor Molecules and Block Co-Polymers by the Elongation Finite-Field Method, S. Ohnishi, F. L. Gu, K. Naka, A. Imamura, B. Kirtman, and Y. Aoki, J. Phys. Chem. A, 108, 8478-8484 (2004). 17) A new localization scheme for the elongation method, F. L. Gu, Y. Aoki, J. Korchowiec, A. Imamura, and B. Kirtman, J. Chem. Phys., 121, 10385-10391 (2004). 18) Elongation Method with Cut-off Technique for Linear SCF Scaling, J. Korchowiec, F. L. Gu, A. Imamura, B. Kirtman, and Y. Aoki, Int. J. Quantum Chem., 102, 785-794 (2005). 19) Elongation Method at Restricted Open-Shell Hartree-Fock Level of Theory, J. Korchowiec, F. L. Gu, and Y. Aoki, Int. J. Quantum Chem., 6, 875-882 (2005). 20) Quantum-Chemical Approach to the Solvatochromic Transition in Polysilane Derivatives, Y. Orimoto and Y. Aoki, J. Polym. Sci. Part B:Polymer Physics, 44, 119-133 (2006). 21) Elongation method for linear scaling SCF calculations of polymers, J. Korchowiec, F. L. Gu, and Y. Aoki, Journal of Computational Methods in Science and Engineering, 6(1-4), 189-200 (2006). 22) 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, F. L. Gu, M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse, and Y. Aoki, Journal of Computational Methods in Science and Engineering, 6(1-4), 171-188 (2006). 23) Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems, M. Makowski, J. Korchowiecc, F. L. Gu, and Y. Aoki, J. Comp. Chem., 27(13), 1603-1619 (2006). 24) 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, Y. Orimoto, F. L. Gu, A. Imamura, and Y. Aoki, J. Chem. Phys., 126(21), 215104(1-7) (2007). 25) Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block, S. Ohnishi, Y. Orimoto, F. L. Gu, and Y. Aoki, J. Chem. Phys., 127(8), 084702(1-11) (2007). 26) Parallelization efficiency of the elongation method and its application to NLO design for urea crystal, S. Ohnishi, F. L. Gu, K. Naka, and Y. Aoki, Computing Letters, 3(4), 231-241 (2007). 27) Theoretical studies on the adsorption of Si and C chains onto the unfaulted and faulted Si(111) surface, R. Zhang, W. Q. Tian, F. L. Gu, and Y. Aoki, J. Phys. Chem. C, 111(17), 6350-6356 (2007). 28) Elongation Method Applied to Aperiodic Systems - Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA, Y. Aoki, F. L. Gu, Y. Orimoto, S. Suhai and A. Imamura, COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenge, AIP, 1, 120-137 (2007). 29) Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers, V. Pomogaev, F. L. Gu, A. Pomogaeva, and Y. Aoki, Int. J. Quantum Chem., 109(6), 1328-1340 (2009). 30) Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods, V. Pomogaev, Y. Aoki, and A. Pomogaeva, J. Phys. Chem. A., 113(8), 1429-1433 (2009). 31) Theoretical Study on Static (Hyper)polarizabilities for Polyimide by the Elongation Finite-Field Method, G. -T. Yu, W. Chen, F. L. Gu, Y. Orimoto, and Y. Aoki, Mol. Phys, 107(1), 81-87 (2009). 32) Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling, J. Korchowiec, J. Lewandowski, M. Makowski, F. L. Gu, and Y. Aoki, J. Comput. Chem., 3(15), 2515-2525 (2009). 33) Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method, W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki, J. Phys. Chem., 113(19), 8447-8454 (2009). 34) Band Structures Built by the Elongation Method, A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki, J. Chem. Phys., 130(19), 194106(1-8) (2009). 35) Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method, W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki, Chem. Phys. Lett., 474(1-3), 175-179 (2009). 36) Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems, A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki, International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009), 1504(1), 563-566 (2012). 37) Generalized Elongation Method: From One-Dimension to Three-Dimension, Y. Aoki and F. L. Gu, International Conference of Computational Methods in Sciences and Engineering: Theory and Computation: Old Problems and New Challenge, AIP, 1504(1), 647-650 (2012). 38) The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single-Walled Carbon Nanotube, 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, J. Comput. Chem., 30(7), 1128-1134 (2009). 39) Describing Electron Correlation Effects in the Framework of the Elongation Method―Elongation-MP2: Formalism, Implementation and Efficiency, M. Makowski, J. Korchowiec, F. L. Gu, and Y. Aoki, J. Comput. Chem., 31(8), 1733-1740 (2009). 40) Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties, M. Miura and Y. Aoki, J. Comput. Chem., 30(14), 2213-2230 (2009). 41) Theoretical Study on Nonlinear Optical Properties of the Li+[calix[4]pyrrole]Li-Dimer, Trimer and its Polymer with Diffuse Excess Electrons, G. -T. Yu, W. Chen, F. L. Gu, and Y. Aoki, J. Comput. Chem., 31(4), 863-870 (2009). 42) Elongation Cutoff Technique at Kohn-Sham Level of Theory, J. Korchowiec, P. Silva, M. Makowski, F. L. Gu, and Y. Aoki, Int. J. Quantum Chem., 110 (12), 2130-2139 (2010). 43) Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory, M. Miura and Y. Aoki, Mol. Phys., 108(2), 205-210 (2010). 44) Electronic Structures and Nonlinear Optical Properties of Supramolecular Associations of Benzo-2,1,3-Chalcogendiazoles by the Elongation Method, A. Pomogaeva, F. L. Gu, A. Imamura, and Y. Aoki, Theor. Chem. Acc., 125(3-6), 453-460 (2010). 45) Application of the Elongation Method to the Electronic Structure of Spin-polarized Molecular Wire under Electric Field, Y. Orimoto, F. L. Gu, J. Korchowiec, A. Imamura, and Y. Aoki, Theor. Chem. Acc., 125(3-6), 493-501 (2010). 46) Theoretical Study on Nonlinear Optical Properties of Metalloporphyrin By Using Elongation Method, L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki, Theor. Chem. Acc., 125(3-6), 511-520 (2010). 47) Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis, M. Makowski, F. L. Gu, and Y. Aoki, JCMSE, 10(3-6), 473-481 (2011). 48) Highly accurate O(N) method for delocalized systems, Y. Aoki, O. Loboda, K. Liu, and M. Makowski, Theor. Chem. Acc., 130(4-6), 595-608 (2011). 49) Counter-ion effects of A- & B-type poly(dG)・poly(dC) and poly(dA)・poly(dT) DNA by elongation method, P. Xie, K. Liu, F. L. Gu, and Y. Aoki, Int. J. Quantum Chem., 112(1), 230-239 (2012). 50) Elongation Method for Linear Scaling, F. L. Gu and Y. Aoki, International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009), 1504(1), 167-175 (2012). 51) 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, Y. Aoki and F. L. Gu, International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009), 1504(1), 647-650 (2012). 52) Efficient algorithm for computing orbital energies within elongation method, O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki, International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009), 1504(1), 544-547 (2012). 53) Elongation Method for Delocalized Nano-wires, Y. Aoki and F. L. Gu, Progress in Chemistry, 24(06), 886-909 (2012). 54) An elongation method for large systems toward bio-systems, Y. Aoki and F. L. Gu, Phys. Chem. Chem. Phys., 14(21), 7640-7668 (2012). 55) Geometry Optimization for Large Systems by the Elongation Method, K. Liu, T. Inerbaev, J. Korchowiec, F. L. Gu, and Y. Aoki, Theor. Chem. Acc., 131, 1277(1-8) (2012). 56) Three dimensional elongation method for large molecular calculations, K. Liu, L. Peng, F. L. Gu, and Y. Aoki, Chem. Phys. Lett., 560, 66-70 (2013). 57) A modified localization scheme for the three-dimensional elongation method applied to large systems, K. Liu, Y. Yan, F. L. Gu, and Y. Aoki, Chem. Phys. Lett., 565, 143-147 (2013). 58) An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method, P. Xie, Y. Orimoto, and Y. Aoki, Materials, 6(3), 870-885 (2013). 59) Intermediate electrostatic field for the elongation method, P. Kuźniarowicz, K. Liu, Y. Aoki, F. L. Gu, A. Stachowicz, and J. Korchowiec, J. Mol. Model., 20(6), 2277(1-8) (2014). 60) Intermediate electrostatic field for the generalized elongation method, K. Liu, J. korchowiec, and Y. Aoki, ChemPhysChem, 16(7), 1551-1556 (2015). 61) Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems, Y. Orimoto, R. Yamamoto, P. Xie, K. Liu, A. Imamura, and Y. Aoki, J. Chem. Phys. 142, 104111 (2015). 62) Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method, L. Jin, K. Liu, and Y. Aoki, J. Mol. Model., 21(5), 117(1-10) (2015). 63) Elongation method for electronic structure calculations of random DNA sequences, Y. Orimoto, K. Liu, and Y. Aoki, J. Comput. Chem., 36(28), 2103–2113 (2015). 64) Automated property optimization via ab initio O(N) elongation method: application to (hyper-)polarizability in DNA, Y. Orimoto, and Y. Aoki, J. Chem. Phys., 145(2), 024107(1-10) (2016). 65)Computational scheme to determine local vibrations of large systems using elongation method, L. Jin, Y. Yan, and Y. Aoki, Theor. Chem. Acc., 136(1),11 (2016). 66)Elongation toward Linear Scaling: Two Electron Integrals in Regionally Localized Molecular Orbital Basis, D. R. Price, L. Peng, F. L. Gu, and Y. Aoki, Acta Scientiarum Naturalium Universitatis Sunyatseni, 58(1), 91-102 (2019) 67)Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers, D. Mashkovtsev, W. Mizukami, J. Korchowiec, A. Stachowicz-Kuśnierz, and Y. Aoki, J. Comput. Chem., 41, 2203-2212 (2020). 68)Nonlinear optical properties of push-pull systems containing [2.2]paracyclophane: theoretical study via elongation method, M. Ivonina, Y. Orimoto, and Y. Aoki, Chem. Phys. Lett., 755, 137760 (2020). 69)Quantum chemistry-machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push-pull polymers, M. Ivonina, Y. Orimoto, and Y. Aoki, J. Chem. Phys., 154, 124107 (2021). 70)Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules, K. Hisama, Y. Orimoto, A. Pomogaeva, K. Nakatani, and Y. Aoki, J. Chem. Phys., 155(4), 044110 (2021). 71)Local electronic structure analysis by ab initio elongation method: a benchmark using DNA block polymers, Y. Orimoto, K. Hisama, and Y. Aoki, J. Chem. Phys., 156(20), 204114 (2022). 72)D. Mashkovtsev, Y. Orimoto, and Y. Aoki, Fast and accurate calculation of UV-Vis spectrum with Modified Local Excitation Approximation, J. Chem. Theory Comput., 19, 5548-5562 (2023).
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◆固体・表面の電子構造に関する研究 1) The Crystallization of Anatase and the Conversion to Bronze-Type TiO2 under Hydrothermal Conditions, H. Nishizawa and Y. Aoki, J. Solid State Chem., 56, 158-165 (1985). 2) Ab initio Study of the Relationship between the Pressure and the Change in the Dipole Moment of a Molecule in a Ferroelectric Crystal, H. Kubota, Y. Aoki, and A. Imamura, Bull. Chem. Soc. Jpn., 67, 13-20 (1994). 3) Molecular Orbital Study on the Ferroelectricity of Odd Nylons, A. Imamura, H. Kubota, Y. Ogawa, and Y. Aoki, Mol. Cryst. Liq. Cryst., 278, 99-109 (1996). 4) A quantum chemical study on the phase transition from a p-conjugated stacking system to a covalent bonding system, Shin-ichirou Sugiki, Yuriko Aoki, and Akira Imamura, J. Mol. Struct.(Theochem), 579, 45-52 (2002). 5)Microscopic Hopping Mechanism of Isolated PTCDA Molecule on Reactive Ge(001) Surface, T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki, J. Phys. Chem. C, (2020). |
◆電荷移動錯体からなる導電性結晶の設計の量子化学的研究 1) An Analytical Huckel-type Approach to the Relationship between Peierls Instability in Polyenes and Interchain Interaction, Y. Aoki and A. Imamura, J. Chem. Phys., 103, 9726-9737 (1995). 2) Molecular Orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Crystals of Charge-Transfer Complexes, Y. Aoki, T. Tada, and A. Imamura, Int. J. Quantum Chem., 64, 325-336 (1997). 3) The Contributions of Chalcogen to the Peierls Instability in Model Crystals of Charge-Transfer Complexes, T. Tada, Y. Aoki, and A. Imamura, Synthetic Metals, 95, 169-177 (1998). 4) An Analytical Molecular Orbital Approach for Modeling of Low-Dimensional Conductors in Molecular Crystals, T. Tada and Y. Aoki, Int. J. Quantum Chem., 86, 401-415 (2002). 5) Efficient ab initio molecular-orbital approach to quasi-one-dimensional molecular crystals based on neighboring-interaction-localized molecular orbitals, T. Tada and Y. Aoki, Phys. Rev. B, 113113(1-4) (2002). 6) An analytical molecular orbital approach in Tetrathiafulvalene Tetracyanoquinodimethane (TTF-TCNQ), T. Tada, Y. Aoki, and A. Imamura, Mol. Phys., 102, 1891-1901 (2004). 7) Efficient analytical approach for predicting the Peierls distortion in molecular crystals, M. Miura, Y. Orimoto, and Y. Aoki, Phys. Rev. B, 77(16), 165105(1-12) (2008). 8) Theoretical investigation of the pressure-induced insulator-to-metal-to-insulator transitions in one-dimensional bis(dimethylglyoximato) platinum(II), Pt(dmg)2, Polyhedron, K. Liu, Y. Orimoto, and Y. Aoki, Polyhedron, 87, 141-146, (2015). |
◆高分子・ナノ・クラスター系のバンド構造・反応・光解離・導電性・超分極率に関する理論的研究 1) An Energy-decomposition Technique for the Analysis of Band Structure and Its Application to Polyphosphazene and Its Halogenated Derivatives, Y. Aoki, A. Imamura, and E. Watanabe, J. Mol. Struc.(Theochem), 188, 321-335 (1989). 2) Electronic Structure of Poly(tetrafluoroethylene) Studied by UPS, VUV Absorption, and Band Calculations, K. Seki, H. Tanaka, T. Ohta, Y. Aoki, A. Imamura, H. Fujimoto, H. Yamamoto, and H. Inokuchi, Phys. Scripta, 41, 167-171 (1990). 3) Molecular and Electronic Structures of Bipolaron in Poly-para-phenylene in Terms of of Molecular Orbitals Symmetry, A. Imamura, Y. Orimoto, and Y. Aoki, Theor. Chem. Acc., 102, 180-187 (1999). 4) Crystal orbital calculation of coupled-perturbed Hartree-Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene, F. L. Gu, Y. Aoki, and D. M. Bishop, J. Chem. Phys., 117, 385-395 (2002). 5) Poly(para-phenylene) with the end structure of CH2-(C6H4) n-H provides nearly zero band gaps in long chains with n>6, Y. Aoki, T. Tada, and Y. Orimoto, Phys. Rev. B 66, 193104(1-4) (2002). 6) Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers, B. Champagne, D. Jacquemin, F. L. Gu, Y. Aoki, B. Kirtman, and D. M. Bishop, Chem. Phys. Lett., 373, 539-549 (2003). 7) Study on the optical and magnetic properties of C48N12 azafullerene isomers, F. L. Gu, Z. Chen, H. Jiao, W. Q. Tian, Y. Aoki, W. Thiel, and P. R. Schleyer, Phys. Chem. Chem. Phys., 6, 4566-4570 (2004). 8) Bimetallic clusters Pt6Au: geometrical and electronic structure within density functional theory, W. Q. Tian, M. Ge, F. L. Gu, and Y. Aoki, J. Phys. Chem. A, 109, 9860-9866 (2005). 9) Nonlinear Optical Properties of Alkalides Li+(calix[4]pyrrole)M-(M=Li, Na and Kl): Alkali Anion Atomic Number Dependence, W. Chen, Z. Li, C. Sun, F. L. Gu, and Y. Aoki, J. Am. Chem. Soc. Communication, 128, 1072-1073 (2006). 10) Molecular design of a π-conjugated single-chain electronically conductive polymer, A. Imamura and Y. Aoki, Int. J. Quantum Chem., 106, 1924-1933 (2006). 11) Royal-crown-shaped electride Li3-N3-Be containing two superatoms:new knowledge on aromaticity, Z. Li, F. Wang, D. Wu, Y. Li, W. Chen, X. Sun, F. L. Gu, and Y. Aoki, J. Comp. Chem., 27, 986-993 (2006). 12) Binary Clusters AuPt and Au6Pt: Structure and Reactivity within Density Functional Theory, W. Q. Tian, M. Ge, F-. L. Gu. T. Yamada, and Y. Aoki, J. Phys. Chem. A, 110(19), 6285-6293 (2006). 13) Effect of the Complexant Shape on the Large First Hyperpolarizability of Alkalides Li+(NH3)4M-**, Y. -Q. Jing, Z. -R. Li, D. Wu, Y. Li, B. -Q. Wang, F. L. Gu, and Y. Aoki, ChemPhysChem, 7(8), 1759-1763 (2006). 14) Search for suitable approximation methods for fullerene structure and relative stability studies: case study with C50, W. Q. Tian, J. -K. Feng, Y. A. Wang, and Y. Aoki, J. Chem. Phys., 125, 094105(1-10) (2006). 15) Structures and Large NLO Responses of New Electrides: Li-doped Fluorocarbon Chain, H. -L. Xu, Z. -R. Li, D. Wu, B. -Q. Wang, Y. Li, F. L. Gu, and Y. Aoki, J. Am. Chem. Soc., 129(10), 2967-2970 (2007). 16) 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, Y. Orimoto and Y. Aoki, J. Phys. Chem. A, 111(33), 8241-8249 (2007). 17) Band structure built from oligomer calculations, A. Pomogaeva, B. Kirtman, F. L. Gu, and Y. Aoki, J. Chem. Phys., 128, 074109(1-7) (2008). 18) 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, 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, J. Phys. Chem. B, 112(4), 1090-1094 (2008). 19) Lithium Salt Electride with an Excess Electron Pair #A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability, F. Ma, Z. -R. Li, H. -L. Xu, Z. -J. Li, Z. -S. Li, Y. Aoki, and F. L. Gu, J. Phys. Chem., 112, 11462-11467 (2008). 20) 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, 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, J. Phys. Chem. B, 112(4), 1090-1094 (2008). 21) The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single- Walled Carbon Nanotube, 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, J. Comput. Chem., 30(7), 1128-1134 (2009). 22) Sharp Increase in the (Hyper)polarizabilities of Quinoid Type Isonaphtothiophene (INT) Oligomers: A Quantum Chemical Insight, L. Jiang and Y. Aoki, J. Phys. Chem. A, 116(51), 12492-12502 (2012). 23) 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, P. Xie, H. Teramae, K. Liu, and Y. Aoki, Int. J. Quantum Chem., 113(4), 489-496 (2013). 24) Electronic structures and molecular structures of polyynes, A. Imamura and Y. Aoki, Int. J. Quantum Chem., 113(4), 423-427 (2013). 25) 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" International Journal of Quantum Chemistry, Vol. 113, Page 489–496, (2013)., P. Xie, H. Teramae, K. Liu, and Y. Aoki, International Journal of Quantum Chemistry, 114(4), 303 (2014). 26) An Attempt at Theoretical Calculation of Electronic Structure of model-DNA, H. Teramae and Y. Aoki, J. Comput. Chem. Jpn., 15(6), 219–220 (2017). 27) An Attempt at Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type Model-DNA, H. Teramae and Y. Aoki, AIP Conference Proceedings, 1906, 030023(1-4) (2018). 28) Role of Pyridinium Groups and Iodide Ions in Photoelectrochromism in Viologen-Based Ion-Pair Charge-Transfer Complexes: Molecular Orbital Analysis, Y. Orimoto, K. Ishimoto, and Y. Aoki, J. Phys. Chem. C, 122 (8), 4546–4556 (2018). 29) One-handed Helical orbitals in conjugated molecules, Y. Aoki, Y. Orimoto, and A. Imamura, ACS Cent. Sci., 4(6), 664-665(2018). 30) Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B-type DNA, H. Teramae and Y. Aoki, AIP Conference Proceedings, 2040, 020013(1-4), (2018). 31) Extraction of One-Handed Helical Frontier Orbital in Even [n]Cumulenes by Breaking Mirror Images of Right- and Left-Handed Helical Orbitals: Theoretical Study, Y. Orimoto, Y. Aoki, and A. Imamura, J. Phys. Chem. C, 123(17), 11134-11139 (2019). 32) Extent of Structural Change during the Reaction and Its Relationship to Isoselectivity in Polypropylene Polymerization with ansa-Zirconocene/Borate Catalyst: A Computational Study, Y. Orimoto, S. Shirane, and Y. Aoki, J. Comput. Chem., 40(30), 2622-2635 (2019). 33) Theoretical Analysis on Properties of Ground and Excited States for Photodissociation of C–O bond in Polycarbonate, X. Huang, Y. Orimoto, and Y. Aoki, J. Phys. Chem. A, 125(31), 6662-6673 (2021). 34) Theoretical Design of Durable and Strong Polycarbonate against Photodegradation, X. Huang, Y. Orimoto, and Y. Aoki, Phys. Chem. Chem. Phys., 10.1039/D3CP03533F, 26, 57-61 (2024). |
◆高分子の協同現象 1) Important Role of Si Main Chain for Solvatochromism in Poly[bis(4-propoxybutyl)silylene], Y. Orimoto and Y. Aoki, J. Polym. Sci. Part A:Polymer Chemistry, 41, 483-486 (2003).
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◆その他 1) Model Calculations of the Intrinsic Reaction Coordinate for the Ion Permeation of Sodium Channels, A. Imamura, H. Ohtani, and Y. Aoki, "Progress in Cell Research: Towards Molecular Biophysics of Ion Channels" ed by M. Sokabe and A. Auerbach, Elsevier, Amsterdam, 253-259 (1997). 2) A Method for Calculating Electric Dipole Transition Moments Using Small CI Spaces Based on the Concept of Interaction Frontier Orbitals. T. Yamazaki, Y. Aoki, and A. Imamura, Chem. Phys. Lett., 295, 431-438 (1998). 3) Novel Strategy for Molecular Imprinting of Phenolic Compounds Utilizing Disulfide Templates, T. Mukawa, T. Goto, H. Nariai, Y. Aoki, A. Imamura, and T. Takeuchi, J. Pharm. Biomed. Anal., 30, 1943-1947 (2002). 4) Novel-Type Charge-Transfer Complex Formation between Indoxyl Sulfate and Anthraquinonesulfonate Ions in an Aqueous Polyelectrolyte Solution, Y. Kawabata, T. Itaya, K. Ueda, H. Ochiai, Y. Aoki, and A. Imamura, Polymer Journal, 35, 50-55 (2003). 5) A Theoretical Treatment of Charge-Transfer Interaction in an Aqueous Solution of Polyelectrolyte, Y. Kawabata, T. Itaya, K. Ueda, Y. Aoki, and A. Imamura, Polymer Journal, 35, 573-577 (2003). 6) High Magnetic Field Effects on Biradical Lifetimes: Evaluation of Magnetic Field Dependence and Chain Length Dependence Using Calculated g and Hyperfine Tensors, Y. Mouri, Y. Fujiwara, T. Aoki, H. Yoshida, K. Naka, Y. Aoki, H. Yonemura, S. Yamada, T. Haino, Y. Fukazawa, and Y. Tanimoto, Bull. Chem. Soc. Jpn., 78(5), 804-813 (2005). 7) Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene, M. Miura, Y. Aoki, and B. Champagne, J. Chem. Phys., 127(8), 084103(1-16) (2007). 8)Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity, W. Q. Li, W. Q. Tian, J. K. Feng, Z. Z. Liu, A. M. Ren, C. C. Sun, and Y. Aoki, J. Comput. Chem., 28(9), 1467-1475 (2007) 9) Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M2•+TCNQ•- (M = Li, Na, K), 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 , P.C.C.P., 11(2), 402-408 (2009). 10) Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes, G. Mazur, M. Makowski, R. l. Wlodarczyk, and Y. Aoki, Int. J. Quantum Chem., 111(4), 819-825 (2011). 11) Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces, 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, Nano Lett., 19(4), 2443–2449, (2019). 12)Synthesis of Monodispersedly Sized ZnO Nanowires from Randomly Sized Seeds, 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, Nano Lett. 2020, 20, 599-605 (2020). 13)Face-selective tungstate ions drive zinc oxide nanowire growth direction and dopant incorporation, 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, Commun. Mater., 1(58), 1-10 (2020). 14)A thermally robust and strongly oxidizing surface of WO3hydrate nanowires for electrical aldehyde sensing with long-term stability, 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, J Mater Chem A, 9, 5815-5824 (2021). 15)Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: a significant role of water molecule, D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki, Chem. Phys. Lett., 783, 139070 (2021). 16)Why does 2-(2-aminoethylamino)ethanol have superior CO2 separation performance to monoethanolamine?: A computational study, D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki, Phys. Chem. Chem. Phys., 24, 14172-14176 (2022). 17)Multiscale investigation for CO2 capture using membrane with AEEA: Significance of fluid flow and AEEA content to CO2 permeance, M. Higashino, D. Aso, Y. Orimoto, and Y. Aoki, Int. J. Heat Mass Transf., 201(1), 123564 (2023). 18) 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., 11, 110820 (2023). |
◆Lecture Series 1) Elongation Method at Semi-empirical and ab initio Levels for Large Systems, Y. Aoki, F. L. Gu and J. Korchowiec, Lecture Series on Computer and Computational Sciences and Engineering, 775-778 (2004). 2) Evaluation of Nonlinear Susceptibilities of 3-Methyl-4-nitropyridine 1-oxide Crystal: An Application of the Elongation Method to Nonlinear Optical Properties, F. L. Gu, B. Champagne, and Y. Aoki, Lecture Series on Computer and Computational Sciences and Engineering, 779-782 (2004). 3) Performance of the Elongation Method for Large Systems, Y. Aoki, M. Makowski, and F. L. Gu, Lecture Series on Computer and Computational Sciences and Engineering, 4, 699-702 (2005). 4) Localization Scheme for the Elongation Method: in the Presence of an Electric Field, F. L. Gu, B. Kirtman, and Y. Aoki, Lecture Series on Computer and Computational Sciences and Engineering, 4, 639-702 (2005). 5) Elongation Coupled-Perturbed Hartree-Fock Method, F. L. Gu, Y. Aoki, and B. Kirtman, Lecture Series on Computer and Computational Sciences and Engineering, 7B, 1206-1209 (2006). 6) Elongation Method with Parallelization, Y. Aoki, F. L. Gu, T. Nanri, and K. Murakami, Lecture Series on Computer and Computational Sciences and Engineering, 7B, 1447-1450 (2006). 7) Band Structure of Polymer Extracted from Oligomer Calculations, A. Pomogaeva, F. L. Gu, B. Kirtman, and Y. Aoki, Computation in Modern Science and Engineering, Proceedings of the ICCMSE 2007, 963(2), 118-121 (2007).
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◆学位論文 Theoretical Studies on Periodic and Aperiodic Polymers by Tight-Binding Approximation, Y. Aoki (1988). |
[2]著書・総説・解説 |
1) 一次元高分子のバンド構造の解析 今村、青木、化学、42, 494-495 (1987).
2) 密度汎関数分子動力学法によるシリコンの熱膨張率の計算
3) 高分子の理論的取り扱い 最近の進歩-分子動力学法と分子軌道法
4) 結晶軌道の位相から導電性高分子を分子設計できるか
5) 高分子鎖間相互作用と高分子の構造・物性
-パイエルス不安定性と関連して-
6) 巨大非周期系の電子状態のElongation法による計算
7) 高分子・結晶におけるパイエルス不安定性
-有機伝導体の設計に向けて-
8) 解析的分子軌道法による高導電性分子結晶の設計
-ab initio MO法に基づくアプローチ-
9) ポリシラン誘導体のプロトン化による協同的構造変化への量子化学的アプローチ
10) 超効率的高分子物性機能計算システムの開発
11) DNAの電気伝導性における対イオンの役割
12) 水素結合型アンモニアワイヤーに沿ったプロトン移動
13) 高分子にみられる協同現象的構造転移反応に対するミクロな立場からの解析
14) 高分子辞典(第3版)
15) Elongation Method for Polymers and its Application to Nonlinear Optics, in Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizabilities, edited by G. Maroulis, by the Imperial College Press
16) 高精度非線形光学材料理論設計法の開発
17) A Festschrift in honor of Sandor Suhai’s 65th birthday
18) Elongation method and its applications to NLO materials, Chemical Modeling: Applications and Theory, Volume 7, ed by Springborg,
19) Linear-Scaling Techniques in Computational Chemistry and Physics, Methods and Applications, Series: Challenges and Advances in Computational Chemistry and Physics, edited by Robert Zalesny, Manthos G. G. Papadopoulos, Paul G. G. Mezey and Jerzy Leszczynski,
20) A Festschrift in honor of Akira Imamura’s 77th birthday, his recent retirement, and his many contributions to theoretical chemistry
21) 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計、マルチスケール・マルチフィジックス現象の統合シミュレーション、
22) Elongation法による巨大系の効率的電子状態・構造シミュレーション、 日本シミュレーション学会、
23) 高分子ナノテクノロジーハンドブック~最新ポリマーABC技術を中心として~、 24) Calculations on Nonlinear Optical Properties for Large Systems:The Elongation Method, F. L. Gu, Y. Aoki, M. Springborg, and B. Kirtman, SPRINGER BRIEFS IN MOLECULAR SCIENCE, ELECTRICAL AND MAGNETIC PROPERTIES OF ATOMS, MOLECULES, AND CLUSTERS, Springer International Publishing, XVI, 93 (2015). 25) Quantum chemical approach for organic ferromagnetic material design, Y. Aoki, Y. Orimoto, and A. Imamura, SPRINGER BRIEFS IN MOLECULAR SCIENCE, ELECTRICAL AND MAGNETIC PROPERTIES OF ATOMS, MOLECULES, AND CLUSTERS, Springer International Publishing, 1-138 (2017). |
[3]特許
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出願番号 : 特許出願平9-161011 出願日 : 1997年6月18日 公開番号 : 特許公開平11-6825 公開日 : 1999年1月12日 出願人 : 科学技術振興事業団 発明者 : 今村 詮、青木 百合子 発明の名称 : 有機高分子化合物の強磁性を予測する方法 特許第3030849号(2000年2月10日)
出願番号 : 特許出願2001-203456 出願日 : 2001年7月4日
出願番号 : 特許出願2001-195996 出願日 : 2001年6月28日
出願番号 : 特許出願2001-230815 出願日 : 2001年7月31日
出願番号 : 特許出願2004-49840 出願日 : 2004年2月25日
出願番号 : 特許出願2004-279278 出願日 : 2004年9月27日
出願番号 : 特許出願2004-279315 出願日 : 2004年9月27日
出願番号 : US 11/663,945 出願日 : 2005年9月12日
国際出願番号 : PCT/JP2005/016767 国際出願日 : 2005年9月12日
出願番号 : EP20050778318 出願日 : 2005年9月12日
出願番号 : 特許出願2014-104592 出願日 : 2014年5月20日
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[4]科学研究費以外からの研究助成およびプロジェクト
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1994-1995年 公益信託林女性自然科学者研究助成基金(代表) 「ランダム高分子の理論的重合法の密度汎関数理論への応用」
1995 山田科学振興財団(代表)
1997 徳山科学技術振興財団(代表)
1998 公益信託林女性自然科学者研究助成基金国際交流助成(代表)
1998 協同電気株式会社他3(代表)
1999 協同電気株式会社(代表)
平成 11年度 科学技術振興事業団・計算科学技術活用型特定研究開発推進事業
(短期集中型)(代表)
平成 12年度 科学技術振興事業団・独創的研究成果育成事業
(株式会社トランス・ニュー・テクノロジーとの共同)
平成 14-17年度
平成 19年度
平成 19-25年度
平成 19年度
平成 20年度
平成 20年度
平成 21年度
平成 22年度
平成 23年度
平成 24-28年度
平成 25年度
令和3年度
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[5]科学研究費(代表)
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平成 2年度 科学研究費補助金 奨励研究(A) 「周期性及び非周期性高分子におけるエキシトン状態の量子化学的研究」
平成 8年度 科学研究費補助金 奨励研究(A)
平成 9年度 科学研究費補助金 奨励研究(A)
平成10年度 科学研究費補助金 奨励研究(A)
平成13年度 科学研究費補助金(外国人特別研究員奨励費)
平成14年度 科学研究費補助金(外国人特別研究員奨励費)
平成14年度 科学研究費補助金 基盤研究(B)(2)
平成15年度 科学研究費補助金 基盤研究(B)(2)
平成16年度 科学研究費補助金 基盤研究(B)(2)
平成16年度 科学研究費補助金 萌芽研究
平成16年度 科学研究費補助金(外国人特別研究員奨励費)
平成17年度 科学研究費補助金 基盤研究(B)(2)
平成17年度 科学研究費補助金 萌芽研究
平成17年度 科学研究費補助金(外国人特別研究員奨励費)
平成18年度 科学研究費補助金 萌芽研究
平成18年度 科学研究費補助金(外国人特別研究員奨励費)
平成18年度 科学研究費補助金(外国人特別研究員奨励費)
平成18年度 科学研究費補助金(外国人特別研究員奨励費)
平成19年度 科学研究費補助金(外国人特別研究員奨励費)
平成19年度 科学研究費補助金(外国人特別研究員奨励費)
平成19年度 科学研究費補助金(外国人特別研究員奨励費)
平成19年度 科学研究費補助金(外国人特別研究員奨励費)
平成19年度 科学研究費補助金 基盤研究(B)
平成20年度 科学研究費補助金(外国人特別研究員奨励費)
平成20年度 科学研究費補助金(外国人特別研究員奨励費)
平成20年度 科学研究費補助金(外国人特別研究員奨励費)
平成20年度 科学研究費補助金(外国人特別研究員奨励費)
平成20年度 科学研究費補助金 基盤研究(B)
平成21年度 科学研究費補助金(外国人特別研究員奨励費)
平成21年度 科学研究費補助金 基盤研究(B)
平成21年度 科学研究費補助金 挑戦的萌芽研究
平成21年度 科学研究費補助金(外国人特別研究員奨励費)
平成21年度 科学研究費補助金(外国人特別研究員奨励費)
平成22年度 科学研究費補助金 基盤研究(B)
平成22年度 科学研究費補助金 挑戦的萌芽研究
平成22年度 科学研究費補助金(外国人特別研究員奨励費)
平成23年度 科学研究費補助金 挑戦的萌芽研究
平成23年度 科学研究費補助金(外国人特別研究員奨励費)
平成23年度 科学研究費補助金 基盤研究(A)
平成24年度 科学研究費補助金 基盤研究(A)
平成25年度 科学研究費補助金 基盤研究(A)
平成25年度 科学研究費補助金(外国人特別研究員奨励費)
平成25年度 科学研究費補助金(外国人特別研究員奨励費)
平成26年度 科学研究費補助金 基盤研究(A)
平成26年度 科学研究費補助金(外国人特別研究員奨励費) 平成27年度 科学研究費補助金 基盤研究(A) 「DNAの協同的分子認識機構解明のための電子相関効果を導入した量子化学解析法と 応用」 平成27年度 科学研究費補助金(外国人特別研究員奨励費) 「生体反応機構および協同現象解明のための大規模系局所振動解析の開発」 平成28年度 基盤研究(B)(特設) 「高分子重合反応の効率的遷移状態制御のためのELG-RP-TS法の開発」 平成29年度 基盤研究(B)(特設) 「高分子重合反応の効率的遷移状態制御のためのELG-RP-TS法の開発」 平成30年度 基盤研究(B)(特設) 「高分子重合反応の効率的遷移状態制御のためのELG-RP-TS法の開発」 令和元年度 基盤研究(B)(特設) 「高分子重合反応の効率的遷移状態制御のためのELG-RP-TS法の開発」 令和2年度 科学研究費補助金 基盤研究(A) 「機能性高分子材料設計のためのミクロ~メソ・マルチスケール量子シミュレータの開発」 |
[6]招待・依頼講演
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第5回高分子計算機科学研究会-高分子の電子状態はどこまでわかるか、大阪、1994年11月 (招待講演)「非周期性高分子の電子状態」
第22回アモルファス物質の物性と応用セミナー、神奈川、1995年12月
地域共同研究センター1998年度第6回先端技術講演会-計算化学実験の現状と未来展望、高知、1998年6月
日本化学会第75秋季年会シンポジウム、愛媛、1998年9月
新化学発展協会先端化学技術部会、東京、1999年7月
第4回高分子計算機科学研究会、名古屋、1999年12月
Material Research Spring 2000 Meeting, San Francisco (USA), April, 2000.
Symposium on Computational Materials Chemistry, Maui(USA), December, 2000.
日本化学会第82秋季年会(2002)シンポジウム-高分子科学における計算機シミュレーション最前線、大阪、2002年9月
高分子計算機科学研究会、東京、2002年12月
分子構造総合討論会、京都、2003年9月
24-th Chinese Chemical Society Congress, Changsa(CHINA), April, 2004
第94回触媒討論会、仙台、2004年9月
International Conference of Computational Methods in Sciences and Engineering 2004, Athens(GREECE), November, 2004
International Conference of Computational Methods in Sciences and Engineering 2004, Athens(GREECE), November, 2004
社団法人企業研究会 第18期 CAMMフォーラム4月例会本例会
富士通計算化学セミナー、福岡、2005年4月
The XIIth International Congress of Quantum Chemistry, Satellite Symposium, Okazaki(Japan), May, 2006
6th Canadian Computational Chemistry Conference, Vancouver(Canada), July, 2006
25-th Chinese Chemical Society Congress, Jilin(China), July, 2006
第60回高分子材料セミナー、京都、2006年12月
International Conference of Computational Methods in Sciences and Engineering 2007, Corfu(Greece), September, 2007
Current Trends in Theoretical Chemistry V (CTTC V), Krakow(Poland), July, 2008
Current Trends in Theoretical Chemistry V (CTTC V), Krakow(Poland), July, 2008
第13回高分子計算機科学研究会講座、東京、2009年3月
第13回高分子計算機科学研究会講座、東京、2009年3月
International Conference of Computational Methods in Sciences and Engineering 2009,
Rhodes(Greece), September 2009
International Conference of Computational Methods in Sciences and Engineering 2009,
Rhodes(Greece), September 2009
第58回高分子討論会、熊本、2009年9月
女性研究者のエンパワーメントと新領域創成に向けた日米シンポジウム、東京、2010年7月
シンポジウム「電子状態理論の新機軸」、岡崎、2010年8月
日本化学会第4回関東支部大会、茨城、2010年8月
International Conference of Computational Methods in Sciences and Engineering 2010、Kos(Greece), September 2010
Pacifichem 2010、Hawaii(U.S.)、December, 2010
The 51st Sanibel Symposium、St. Simons Island(U.S.)、February, 2011
4th JCS Symposium on Theoretical Chemistry、Praha(Czech)、May, 2011
International Conference of Computational Methods in Sciences and Engineering 2011、Halkidiki(Greece)、October, 2011
6th International conference for theoretical chemistry, molecular, modeling and life science、Guangzhou(China), November, 2011
Current Trends in Theoretical Chemistry VI、Kraków(Poland)、September, 2013
2014 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC 2014), Quzhou(China), August, 2014 第4回量子化学ウィンタースクール~大規模系を目指した基礎理論~、愛知、2014年12月 第12回稲盛フロンティア研究講演会、福岡、2015年1月 The 15th International Congress of Quantum Chemistry (ICQC) Satellite Meeting、
Nanjing(China)、June, 2015 The 15th International Congress of Quantum Chemistry (ICQC) 、Beijing (China)、June, 2015 2015 International Symposium for Advanced Materials Research (ISAMR 2015) 、Sun Moon Lake (Taiwan)、August, 2015 The 6th JCS International Symposium on Theoretical Chemistry (JCS-2015) 、Bratislava (Slovak Republic)、October, 2015 International HPC Summer School 2016、Ljubljana (Slovenia)、June, 2016 Current Trends in Theoretical Chemistry VII 、Kraów(Poland)、September, 2016 Stereodynamics 2016 、Taipei(Taiwan)、November, 2016 10th International Conference on Computational Physics、Macao (China)、January, 2017 16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry、Sochi (Russia)、October, 2018 2018東海シンポジウム、愛知、January, 2019 Current Trends in Theoretical Chemistry VIII(CTTC 8)、 Kraków(Poland)、 September, 2019 The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)、 Sydney(Australia)、 October, 2019 Riken International HPC Summer School 2021(online)、 Tronto(Canada)、 July, 2021 The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)、 Quy Nhon (Vietnam)、 February, 2023 |