The Research Excellence Award of ICCMSE 2010

2010.10   European Society of Computational Methods in Science and Engineering   for outstanding research in quantum chemistry

九州大学研究・産学官連携活動表彰

2009.5   九州大学  

Multiscale investigation for CO2 capture using membrane with AEEA: Significance of fluid flow and AEEA content to CO2 permeance Reviewed International journal

M. Higashino, D. Aso, Y. Orimoto, and Y. Aoki

Int. J. Heat Mass Transf.   2023.2

Why does 2-(2-aminoethylamino)ethanol have superior CO2 separation performance to monoethanolamine?: A computational study Reviewed International journal

D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki

Phys. Chem. Chem. Phys.   2022.5

Local electronic structure analysis by ab initio elongation method: a benchmark using DNA block polymers Reviewed International journal

Y. Orimoto, K. Hisama, and Y. Aoki

J. Chem. Phys.   2022.5

Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: a significant role of water molecule Reviewed International journal

D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki

Chem. Phys. Lett.   2021.11

Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules Reviewed International journal

K. Hisama, Y. Orimoto, A. Pomogaeva, K. Nakatani, and Y. Aoki

J. Chem. Phys.   2021.7

Theoretical Analysis on Properties of Ground and Excited States for Photodissociation of C–O bond in Polycarbonate Reviewed International journal

2021.7

Quantum chemistry-machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push-pull polymers Invited Reviewed International journal

M. Ivonina, Y. Orimoto, and Y. Aoki

J. Chem. Phys.   2021.3

A thermally robust and strongly oxidizing surface of WO3hydrate nanowires for electrical aldehyde sensing with long-term stability Reviewed International journal

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   2021.1

Microscopic Hopping Mechanism of Isolated PTCDA Molecule on Reactive Ge(001) Surface Reviewed International journal

T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki

J. Phys. Chem. C   2020.10

Nonlinear optical properties of push-pull systems containing [2.2]paracyclophane: theoretical study via elongation method Reviewed International journal

M. Ivonina, Y. Orimoto, and Y. Aoki

Chem. Phys. Lett.   2020.9

Face-selective tungstate ions drive zinc oxide nanowire growth direction and dopant incorporation Reviewed International journal

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.   2020.8

Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers Reviewed International journal

J. Comput. Chem.   2020.7

Synthesis of Monodispersedly Sized ZnO Nanowires from Randomly Sized Seeds Reviewed International journal

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   2020.4

Extent of Structural Change during the Reaction and Its Relationship to Isoselectivity in Polypropylene Polymerization with ansa-Zirconocene/Borate Catalyst: A Computational Study Reviewed International journal

Y. Orimoto, S. Shirane, and Y. Aoki

J. Comput. Chem.   2019.8

Extraction of One-Handed Helical Frontier Orbital in Even [n]Cumulenes by Breaking Mirror Images of Right- and Left-Handed Helical Orbitals: Theoretical Study Reviewed International journal

Y. Orimoto, Y. Aoki, and A. Imamura

J. Phys. Chem. C   2019.4

Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces Reviewed International journal

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.   2019.3

Elongation toward Linear Scaling: Two Electron Integrals in Regionally Localized Molecular Orbital Basis Reviewed International journal

D. R. Price, L. Peng, S. Li, F. L. Gu, and Y. Aoki

Acta Scientiarum Naturalium Universitatis Sunyatseni   2019.1

Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B-type DNA Reviewed International journal

H. Teramae and Y. Aoki

AIP Conference Proceedings   2018.7

One-handed Helical orbitals in conjugated molecules Reviewed International journal

Y. Aoki, Y. Orimoto, and A. Imamura

ACS Cent. Sci.   2018.5

Role of Pyridinium Groups and Iodide Ions in Photoelectrochromism in Viologen-Based Ion-Pair Charge-Transfer Complexes: Molecular Orbital Analysis Reviewed International journal

Y. Orimoto, K. Ishimoto, and Y. Aoki

J. Phys. Chem. C   2018.2

An Attempt at Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type Model-DNA Reviewed International journal

H. Teramae and Y. Aoki

AIP Conference Proceedings   2017.11

Importance of Through-Space Interaction of [2,2ʹ]-Paracyclophane-oligo(p-phenylenevinylene) Molecular Wires for Photovoltaic Application and Effective Wire Design by Chemical Substitution Reviewed International journal

2017.7

Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface Invited Reviewed International journal

Y. Orimoto, K. Otsuka, K. Yagyu, H. Tochihara, T. Suzuki, and Y. Aoki

J. Phys. Chem. C   2017.3

An Attempt at Theoretical Calculation of Electronic Structure of model-DNA Reviewed International journal

H. Teramae and Y. Aoki

J. Comput. Chem. Jpn.   2017.1

Computational scheme to determine local vibrations of large systems using elongation method Reviewed International journal

L. Jin, Y. Yan, and Y. Aoki

Theor. Chem. Acc.   2016.12

Computational study of Cu-containing artificial DNA: twist angle dependence of magnetism Reviewed International journal

Y. Orimoto and Y. Aoki

ChemistrySelect   2016.10

Automated property optimization via ab initio O(N) elongation method: application to (hyper-)polarizability in DNA Reviewed International journal

Y. Orimoto and Y. Aoki

J. Chem. Phys.   2016.6

Development of molecular fragment interaction method for designing organic ferromagnets Reviewed International journal

X. Zhu and Y. Aoki

J. Math. Chem.   2016.5

An efficient unrestricted PCM-elongation method for large high-spin polymer/dendrimer systems Reviewed International journal

X. Zhu, Y. Orimoto, and Y. Aoki

Z. Phys. Chem.   2016.1

Elongation method for electronic structure calculations of random DNA sequences Reviewed International journal

Y. Orimoto, K. Liu, and Y. Aoki

J. Comput. Chem.   2015.10

Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects Reviewed International journal

X. Zhu and Y. Aoki

Chem. Phys. Lett.   2015.9

Intermediate electrostatic field for the generalized elongation method Reviewed International journal

K. Liu, J. Korchowiec, and Y. Aoki

ChemPhysChem   2015.5

Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method Reviewed International journal

L. Jin, K. Liu, and Y. Aoki

J. Mol. Model.   2015.5

Development of minimized mixing molecular orbital method for designing organic ferromagnets Reviewed International journal

X. Zhu and Y. Aoki

J. Comput. Chem.   2015.4

Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems Reviewed International journal

Y. Orimoto, R. Yamamoto, P. Xie, K. Liu, A. Imamura, and Y. Aoki

J. Chem. Phys.   2015.3

Theoretical investigation of the pressure-induced insulator-to-metal-to-insulator transitions in one-dimensional bis(dimethylglyoximato) platinum(II), Pt(dmg)2 Reviewed International journal

K. Liu, Y. Orimoto, and Y. Aoki

Polyhedron   2015.2

Intermediate electrostatic field for the elongation method Reviewed International journal

J. Mol. Model.   2014.5

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). Reviewed International journal

114(4)   2014.2

Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices Reviewed International journal

A. Imamura and Y. Aoki

Chem. Phys. Lett.   2013.12

Stereoelectronic Effects in Menshutkin-Type SN2 Reactions: Theoretical Study Based on Through-Space/Bond Orbital Interaction Analysis Reviewed International journal

L. Jiang, Y. Orimoto, and Y. Aoki

J. Phys. Org. Chem.   26(11)   2013.11

Substituent Effects on Menshutkin-Type Reactions in the Gas Phase and Solutions: Theoretical Approach from the Orbital Interaction View Reviewed International journal

L. Jiang, Y. Orimoto, and Y. Aoki

J. Chem. Theory Comput.   9(9)   2013.7

A modified localization scheme for the three-dimensional elongation method applied to large systems Reviewed International journal

K. Liu, Y. Yan, F. L. Gu, and Y. Aoki

Chem. Phys. Lett.   2013.4

An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method Reviewed International journal

P. Xie, Y. Orimoto, and Y. Aoki

Materials   2013.3

Three dimensional elongation method for large molecular calculations Reviewed International journal

K. Liu, L. Peng, F. L. Gu, and Y. Aoki

Chem. Phys. Lett.   2013.2

Electronic structures and molecular structures of polyynes Reviewed International journal

A. Imamura and Y. Aoki

Int. J. Quantum Chem.   2013.2

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 Reviewed International journal

P. Xie, H. Teramae, K. Liu, and Y. Aoki

Int. J. Quantum Chem.   2013.2

An analytical approach to predict high-spin stability of conjugated hydrocarbon radical polymers using minimized mixing nonbonding molecular orbitals Reviewed International journal

X. Zhu and Y. Aoki

Curr. Phys. Chem.   2013.1

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 Invited Reviewed International journal

Y. Aoki and F. L. Gu

AIP Conference Proceedings   2012.12

Sharp Increase in the (Hyper)polarizabilities of Quinoid Type Isonaphtothiophene (INT) Oligomers: A Quantum Chemical Insight Reviewed International journal

L. Jiang and Y. Aoki

J. Phys. Chem. A   2012.12

Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems Reviewed International journal

A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki

AIP Conference Proceedings   2012.12

Efficient algorithm for computing orbital energies within elongation method Reviewed International journal

O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki

AIP Conference Proceedings   2012.12

Elongation Method for Linear Scaling Invited Reviewed International journal

F. L. Gu and Y. Aoki

AIP Conference Proceedings   2012.12

Geometry Optimization for Large Systems by the Elongation Method Reviewed International journal

K. Liu, J. Korchowiec, F. L. Gu, and Y. Aoki

Theor. Chem. Acc.   2012.9

Elongation Method for Delocalized Nano-wires Reviewed International journal

Y. Aoki and F. L. Gu

Progress in Chemistry   2012.6

An elongation method for large systems toward bio-systems Reviewed International journal

Y. Aoki and F. L. Gu

Phys. Chem. Chem. Phys.   2012.5

Counter-ion effects of A- & B-type poly(dG)•poly(dC) and poly(dA)•poly(dT) DNA by elongation method Reviewed International journal

2012.1

Guidelines proposed for designing organic ferromagnets by using quantum chemical approach Reviewed International journal

S. Onitsuka and Y. Aoki

Theor. Chem. Acc.   2011.10

Highly accurate O(N) method for delocalized systems Reviewed International journal

Y. Aoki, O. Loboda, K. Liu, M. A. Makowski, and F. L. Gu

Theor. Chem. Acc.   2011.9

Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes Reviewed International journal

G. Mazur, M. Makowski, R. l. Wlodarczyk, and Y. Aoki

Int. J. Quantum Chem.   2011.3

Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis Reviewed International journal

M. Makowski, F. L. Gu, and Y. Aoki

J. Comput. Meth. Sci. Eng.   2011.2

Describing Electron Correlation Effects in the Framework of the Elongation Method—Elongation-MP2: Formalism, Implementation and Efficiency Reviewed International journal

2010.6

Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory Reviewed International journal

M. Miura and Y. Aoki

Mol. Phys.   2010.4

Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method Reviewed International journal

L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki

Theor. Chem. Acc.   2010.3

Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2, 1, 3-chalcogendiazoles by the elongation method Reviewed International journal

A. Pomogaeva, F. L. Gu, A. Imamura, and Y. Aoki

Theor. Chem. Acc.   2010.3

Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field Reviewed International journal

Y. Orimoto, F. L. Gu, J. Korchowiec, A. Imamura, and Y. Aoki

Theor. Chem. Acc.   2010.3

Elongation Cutoff Technique at Kohn-Sham Level of Theory Reviewed International journal

J. Korchowiec, P. D. Silva, M. Makowski, F. L. Gu, and Y. Aoki

Int. J. Quantum Chem.   2010.3

Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties Reviewed International journal

M. Miura and Y. Aoki

J. Comput. Chem.   2009.11

Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling Reviewed International journal

J. Korchowiec, J. Lewandowski, M. Makowski, F. L. Gu, and Y. Aoki

J. Comput. Chem.   2009.11

Theoretical Study on Nonlinear Optical Properties of the Li+[calix[4]pyrrole]Li-Dimer, Trimer and its Polymer with Diffuse Excess Electrons Reviewed International journal

G. -T. Yu, W. Chen, F. L. Gu, and Y. Aoki

J. Comput. Chem.   2009.7

Band Structures Built by the Elongation Method Reviewed International journal

A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki

J. Chem. Phys.   2009.5

Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method Reviewed International journal

W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki

Chem. Phys. Lett.   2009.5

The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single-Walled Carbon Nanotube Reviewed International journal

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.   2009.5

Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers Reviewed International journal

V. Pomogaev, F. L. Gu, A. Pomogaeva, and Y. Aoki

Int. J. Quantum Chem.   2009.5

Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method Reviewed International journal

W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki

J. Phys. Chem. C   2009.4

Theoretical Study on Static (Hyper)polarizabilities for Polyimide by the Elongation Finite-Field Method Reviewed International journal

G. -T. Yu, W. Chen, F. L. Gu, Y. Orimoto, and Y. Aoki

Mol. Phys.   2009.3

Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods Reviewed International journal

V. Pomogaev, A. Pomogaeva, and Y. Aoki

J. Phys. Chem. A   2009.2

Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M2•+TCNQ•- (M = Li, Na, K) Reviewed International journal

2008.11

Lithium Salt Electride with an Excess Electron Pair --- A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability Reviewed International journal

F. Ma, Z. -R. Li, H. -L. Xu, Z. -J. Li, Z. -S. Li, Y. Aoki, and F. L. Gu

J. Phys. Chem. A   2008.10

Efficient analytical approach for predicting the Peierls distortion in molecular crystals Reviewed International journal

M. Miura, Y. Orimoto, and Y. Aoki

Phys. Rev. B   2008.4

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 Reviewed International journal

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   2008.4

Band structure built from oligomer calculations Reviewed International journal

A. Pomogaeva, B. Kirtman, F. L. Gu, and Y. Aoki

J. Chem. Phys.   2008.2

Band Structure of Polymer Extracted from Oligomer Calculations Reviewed International journal

A. Pomogaeva, F. L. Gu, B. Kirtman, and Y. Aoki

Computation in Modern Science and Engineering, Proceedings of the ICCMSE 2007   2007.12

Elongation Method Applied to Aperiodic Systems - Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA Reviewed International journal

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, Lectures Presented at the ICCMSE 2007   2007.11

Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block Reviewed International journal

S. Ohnishi, Y. Orimoto, F. L. Gu, and Y. Aoki

J. Chem. Phys.   2007.8

Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity Reviewed International journal

W. Q. Li, W. Q. Tian, J. K. Feng, Z. Z. Liu, A. M. Ren, C. C. Sun, and Y. Aoki

J. Comput. Chem.   2007.7

Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene Reviewed International journal

M. Miura, Y. Aoki, and B. Champagne

J. Chem. Phys.   2007.6

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 Reviewed International journal

2007.6

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 Reviewed International journal

Y. Orimoto, F. L. Gu, A. Imamura, and Y. Aoki

J. Chem. Phys.   2007.6

Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal Reviewed International journal

S. Ohnishi, F. L. Gu, K. Naka, and Y. Aoki

Computing Letters   2007.4

Theoretical studies on the adsorption of Si and C chains onto the unfaulted and faulted Si(111) surface Reviewed International journal

R. Zhang, W. Q. Tian, F. L. Gu, and Y. Aoki

J. Phys. Chem. C   2007.3

Structures and Large NLO Responses of New Electrides: Li-doped Fluorocarbon Chain Reviewed International journal

H. -L. Xu, Z. -R. Li, D. Wu, B. -Q. Wang, Y. Li, F. L. Gu, and Y. Aoki

J. Am. Chem. Soc.   2007.2

Elongation Method with Parallelization Reviewed International journal

Y. Aoki, F. L. Gu, T. Nanri, and K. Murakami

Lecture Series on Computer and Computational Sciences and Engineering   2006.11

Elongation Coupled-Perturbed Hartree-Fock Method Reviewed International journal

F. L. Gu, Y. Aoki, and B. Kirtman

Lecture Series on Computer and Computational Sciences and Engineering   2006.11

Search for suitable approximation methods for fullerene structure and relative stability studies: case study with C50 Reviewed International journal

W. Q. Tian, J. -K. Feng, Y. A. Wang, and Y. Aoki

J. Chem. Phys.   2006.9

Shape effect on the large first hyperpolarizability of alkalide systems: Li+(NH3)4M- (M= Li, Na and K) Reviewed International journal

Y. -Q. Jing, Z. -R. Li, D. Wu, Y. Li, B.-Q. Wang, F. L. Gu, and Y. Aoki

ChemPhysChem   2006.7

Royal-crown-shaped electride Li3-N3-Be containing two superatoms:new knowledge on aromaticity Reviewed International journal

Z. -R. Li, F. -F. Wang, D. Wu, Y. Li, W. Chen, X. -Y. Sun, F. L. Gu, and Y. Aoki

J. Comput. Chem.   2006.6

Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems Reviewed International journal

M. Makowski, J. Korchowiec, F. L. Gu, and Y. Aoki

J. Comput. Chem.   2006.6

Elongation method for linear scaling SCF calculations of polymers Reviewed International journal

J. Korchowiec, F. L. Gu, and Y. Aoki

Journal of Computational Methods in Science and Engineering   2006.4

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 Reviewed International journal

F. L. Gu, M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse, and Y. Aoki

Journal of Computational Methods in Science and Engineering   2006.4

Analytical Method for Predicting Ferromagnetic Properties of Benzyl-Radical Polymers Based on NBMO Theory Reviewed International journal

Y. Orimoto and Y. Aoki

J. Chem. Theory Comput.   2006.3

Binary Clusters AuPt and Au6Pt: Structure and Reactivity within Density Functional Theory Reviewed International journal

W. Q. Tian, M. Ge, F. L. Gu, T. Yamada, and Y. Aoki

J. Phys. Chem. A   2006.3

Ab Initio MO Analysis of Interaction Paths between Radicals in Ferromagnetic Organic Systems Reviewed International journal

Y. Orimoto, T. Imai, K. Naka, and Y. Aoki

J. Phys. Chem. A   2006.3

Molecular design of a π-conjugated single-chain electronically conductive polymer Reviewed International journal

2006.2

Nonlinear Optical Properties of Alkalides Li+(calix[4]pyrrole)M-(M=Li, Na and Kl): Alkali Anion Atomic Number Dependence Reviewed International journal

W. Chen, Z. Li, C. Sun, F. L. Gu, and Y. Aoki

J. Am. Chem. Soc. Communication   2006.2

Quantum-Chemical Approach to the Solvatochromic Transition in Polysilane Derivatives Reviewed International journal

Y. Orimoto and Y. Aoki

J. Polym. Sci. Part B: Polymer Physics   2006.1

Bimetallic clusters Pt6Au: geometrical and electronic structure within density functional theory Reviewed International journal

W. Q. Tian, M. Ge, F. L. Gu, and Y. Aoki

J. Phys. Chem. A   2005.11

Performance of the Elongation Method for Large Systems Reviewed International journal

Y. Aoki, M. Makowski, and F. L. Gu

Lecture Series on Computer and Computational Sciences and Engineering   2005.10

Localization Scheme for the Elongation Method: in the Presence of an Electric Field Reviewed International journal

F. L. Gu, B. Kirtman, and Y. Aoki

Lecture Series on Computer and Computational Sciences and Engineering   2005.10

Elongation Method at Restricted Open-Shell Hartree-Fock Level of Theory Reviewed International journal

J. Korchowiec, F. L. Gu, and Y. Aoki

Int. J. Quantum Chem.   2005.6

High Magnetic Field Effects on Biradical Lifetimes: Evaluation of Magnetic Field Dependence and Chain Length Dependence Using Calculated g and Hyperfine Tensors Reviewed International journal

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.   2005.5

Ab initio MO study on [3+2] annulation using b-phenylthio-acryloylsilanes with alkyl methyl ketone enolates and its through-space/bond interaction analysis Reviewed International journal

Y. Orimoto, K. Naka, K. Takeda, and Y. Aoki

Organic & Biomolecular Chemistry   2005.5

NBO-Based CI/MP Through-Space/Bond Interaction Analysis and its Application to Stereoelectronic Effects in SN2 Reactions Reviewed International journal

Y. Orimoto, K. Naka, and Y. Aoki

Int. J. Quantum Chem.   2005.5

Elongation Method with Cut-off Technique for Linear SCF Scaling Invited Reviewed International journal

J. Korchowiec, F. L. Gu, A. Imamura, B. Kirtman, and Y. Aoki

Int. J. Quantum Chem.   2005.1

A new localization scheme for the elongation method Reviewed International journal

F. L. Gu, Y. Aoki, J. Korchowiec, A. Imamura, and B. Kirtman

J. Chem. Phys.   2004.12

Evaluation of Nonlinear Susceptibilities of 3-Methyl-4-nitropyridine 1-oxide Crystal: An Application of the Elongation Method to Nonlinear Optical Properties Reviewed International journal

F. L. Gu, B. Champagne, and Y. Aoki

Lecture Series on Computer and Computational Sciences and Engineering   2004.11

Elongation Method at Semi-empirical and ab initio Levels for Large Systems Reviewed International journal

Y. Aoki, F. L. Gu, and J. Korchowiec

Lecture Series on Computer and Computational Sciences and Engineering   2004.11

An analytical molecular orbital approach in Tetrathiafulvalene Tetracyano-quinodimethane (TTF-TCNQ) Reviewed International journal

T. Tada, Y. Aoki, and A. Imamura

Mol. Phys.   2004.9

Study on the Optical and Magnetic Properties of C48N12 Azafullerene Isomers Reviewed International journal

F. L. Gu, Z. Chen, H. Jiao, W. Q. Tian, Y. Aoki, W. Thiel, and P. R. Schleyer

Phys. Chem. Chem. Phys.   2004.8

Calculation of Static (Hyper)Polarizabilities for p-Conjugated Donor/Acceptor Molecules and Block Co-Polymers by the Elongation Finite-Field Method Reviewed International journal

S. Ohnishi, F. L. Gu, K. Naka, A. Imamura, B. Kirtman, and Y. Aoki

J. Phys. Chem. A   2004.7

Enhanced hyperpolarizability via electron correlations in donor-sigma-acceptor systems Reviewed International journal

Y. Orimoto and Y. Aoki

Phys. Rev. A   2003.12

Novel-Type Charge-Transfer Complex Formation between Indoxyl Sulfate and Anthraquinonesulfonate Ions in an Aqueous Polyelectrolyte Solution Reviewed International journal

Y. Kawabata, T. Itaya, K. Ueda, H. Ochiai, Y. Aoki, and A. Imamura

Polymer Journal   2003.11

A Theoretical Treatment of Charge-Transfer Interaction in an Aqueous Solution of Polyelectrolyte Reviewed International journal

Y. Kawabata, T. Itaya, K. Ueda, Y. Aoki, and A. Imamura

Polymer Journal   2003.7

Application of the Elongation Method to Nonlinear Optical Properties: Finite Field Approach for Calculating Static Electric (Hyper)polarizabilities Reviewed International journal

F. L. Gu, Y. Aoki, A. Imamura, D. M. Bishop, and B. Kirtman

Mol. Phys.   2003.5

Pure Through-Bond State in Organic Molecules for Analysis of the Relationship Between Intramolecular Interactions and Total Energy Reviewed International journal

Y. Orimoto and Y. Aoki

Int. J. Quantum Chem.   2003.4

Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers Reviewed International journal

B. Champagne, D. Jacquemin, F. L. Gu, Y. Aoki, B. Kirtman, and D. M. Bishop

Chem. Phys. Lett.   2003.4

Important Role of Si Main Chain for Solvatochromism in Poly[bis(4-propoxybutyl) silylene] Reviewed International journal

Y. Orimoto and Y. Aoki

J. Polym. Sci. Part A: Polymer Chemistry   2003.2

Novel Strategy for Molecular Imprinting of Phenolic Compounds Utilizing Disulfide Templates Reviewed International journal

T. Mukawa, T. Goto, H. Nariai, Y. Aoki, A. Imamura, and T. Takeuchi

J. Pharm. Biomed. Anal.   2003.1

Poly(para-phenylene) with the End Structure of CH2-(C6H4) n - Provides Nearly Zero Band Gaps in Long Chains with n>6 Reviewed International journal

Y. Aoki, T. Tada, and Y. Orimoto

Phys. Rev. B   2002.11

Crystal Orbital Calculation of Coupled-Perturbed Hartree-Fock Dynamic (Hyper) polarizabilities for Polydiacetylene and Polybutatriene Reviewed International journal

F. L. Gu, Y. Aoki, and D. M. Bishop

J. Chem. Phys.   2002.7

Ab Initio Through-Space/Bond-Interaction Analysis of the Long C-C Bonds in Bi(Anthracene-9,10- Dimethylene) Photoisomers Reviewed International journal

Y. Orimoto and Y. Aoki

Int. J. Quantum Chem.   2002.5

An Analytical Molecular Orbital Approach for Modeling of Low-Dimensional Conductors in Molecular Crystals Reviewed International journal

T. Tada and Y. Aoki

Int. J. Quantum Chem.   2002.4

Efficient Ab initio Molecular-Orbital Approach to Quasi-One-Dimensional Molecular Crystals Based on Neighboring-Interaction-Localized Molecular Orbitals Reviewed International journal

T. Tada and Y. Aoki

Phys. Rev. B   2002.3

A Quantum Chemical Study on the Phase Transition from a p-Conjugated Stacking System to a Covalent Bonding System Reviewed International journal

S. Sugiki, Y. Aoki, and A. Imamura

J. Mol. Struct.(Theochem)   2002.3

Theoretical Synthesis of Poly-(2-hydroxyethylmethacrylate) by Uniform Localization of Molecular Orbitals Calculation Reviewed International journal

J-T. Kim, M-J. Lee, U-R. Kim, M. Kimura, Y. Aoki, and A. Imamura

J. Polym. Sci. Part A:Polym. Chem.   2001.8

Approximate Methods of the Calculation of Effective Energies in Disordered Chains I. Comparative Theoretical Study of the Energy Properties of Structural Isomers of Polypropene Reviewed International journal

J. Ladik, A. Imamura, Y. Aoki, M. B. R. Y. Ruiz, and P. Otto

J. Mol. Struct.(Theochem)   1999.11

Molecular and Electronic Structures of Bipolaron in Poly-para-phenylene in Terms of of Molecular Orbitals Symmetry Reviewed International journal

A. Imamura, Y. Orimoto, and Y. Aoki

Theor. Chem. Acc.   1999.6

Performance of the Elongation Method with Larger Basis Sets Reviewed International journal

G. Raether, Y. Aoki, and A. Imamura

Int. J. Quantum Chem.   1999.4

A simple Rule to Find Non-Disjoint NBMO Degenerate Systems for Designing High-Spin Organic Molecules Reviewed International journal

Y. Aoki and A. Imamura

Int. J. Quantum Chem.   1999.4

Ab Initio Through Space/Bond Interaction Analysis on the Stereoelectronic Effect by Modifying the Exponents of the Basis Set Reviewed International journal

A. Imamura, H. Sugiyama, Y. Orimoto, and Y. Aoki

Int. J. Quantum Chem.   1999.4

A Method for Calculating Electric Dipole Transition Moments Using Small CI Spaces Based on the Concept of Interaction Frontier Orbitals Reviewed International journal

T. Yamazaki, Y. Aoki, and A. Imamura

Chem. Phys. Lett.   1998.10

Calculations of Phase Transition of Polydiacetylenes Using Localized Molecular Orbitals by Elongation Method Reviewed International journal

Y. Kurihara, Y. Aoki, and A. Imamura

J. Chem. Phys.   1998.6

The Contributions of Chalcogen to the Peierls Instability in Model Crystals of Charge- Transfer Complexes Reviewed International journal

T. Tada, Y. Aoki, and A. Imamura

Synthetic Metals   1998.6

Calculations of the Excitation Energies of All-trans and 11,12s-dicis Retinals Using Localized Molecular Orbitals Obtained by the Elongation Method Reviewed International journal

Y. Kurihara, Y. Aoki, and A. Imamura

J. Chem. Phys.   1997.9

An Elongation Method to Calculate the Electronic Structure of Non-periodical Periodical Polymers Reviewed International journal

A. Imamura and Y. Aoki

Advances in Colloid and Interface Science   1997.9

Molecular Orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Crystals of Charge-Transfer Complexes Reviewed International journal

Y. Aoki, T. Tada, and A. Imamura

Int. J. Quantum Chem.   1997.4

Model Calculations of the Intrinsic Reaction Coordinate for the Ion Permeation of Sodium Channels Reviewed International journal

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 (1997)   1997.4

Geometry Optimization of Polymers by the Elongation Method Reviewed International journal

M. Mitani, Y. Aoki, and A. Imamura

Int. J. Quantum Chem.   1997.4

Molecular Orbital Study on the Ferroelectricity of Odd Nylons Reviewed International journal

A. Imamura, H. Kubota, Y. Ogawa, and Y. Aoki

Mol. Cryst. Liq. Cryst.   1996.3

An Analytical Hückel-type Approach to the Relationship between Peierls Instability in Polyenes and Interchain Interaction Reviewed International journal

1995.12

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 Reviewed International journal

M. Mitani, Y. Aoki, and A. Imamura

Int. J. Quantum Chem.   1995.5

An Efficient Cluster Elongation Method in Density Functional Theory and Its Application to Poly-hydrogen-bonding Molecules Reviewed International journal

Y. Aoki, S. Suhai, and A. Imamura

J. Chem. Phys.   1994.12

A Density Functional Elongation Method for the Theoretical Synthesis of Aperiodic Polymers Reviewed International journal

Y. Aoki, S. Suhai, and A. Imamura

Int. J. Quantum Chem.   1994.10

Calculations of the Electronic Structure of Various Aperiodic Polymers by an Elongation Method Reviewed International journal

A. Imamura, Y. Aoki, K. Nishimoto, Y. Kurihara, and A. Nagao

Int. J. Quantum Chem.   1994.10

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 Reviewed International journal

M. Mitani, Y. Aoki, and A. Imamura

J. Chem. Phys.   1994.2

Ab initio Study of the Relationship between the Pressure and the Change in the Dipole Moment of a Molecule in a Ferroelectric Crystal Reviewed International journal

H. Kubota, Y. Aoki, and A. Imamura

Bull. Chem. Soc. Jpn.   1994.1

Local Density of States of Aperiodic Polymers Using the Localized Orbitals from an ab initio Elongation Method Reviewed International journal

Y. Aoki and A. Imamura

J. Chem. Phys.   1992.12

A Simple Treatment to Design NBMO Degenerate Systems in Alternant and Non-Alternant Hydrocarbons Reviewed International journal

Y. Aoki and A. Imamura

Theor. Chim. Acta   1992.11

Self-Consistent-Field Perturbational Approach to Aperiodic Polymers Reviewed International journal

Y. Aoki and A. Imamura

J. Mol. Struc.(Theochem)   1991.10

A Theoretical Synthesis of Polymers by Using Uniform Localization of Molecular Orbitals----- Proposal of an Elongation Method Reviewed International journal

A. Imamura, Y. Aoki, and K. Maekawa

J. Chem. Phys.   1991.10

A Study using a Through Space/Bond Interaction Analysis for the Band Structures of Substituted Polyacetylene-Be Systems Reviewed International journal

S. Hayashi, Y. Aoki, and A. Imamura

Synthetic Metals   1990.5

A Molecular Orbital Study on the Electron Donating and Accepting Abilities of Non-alternant Polycyclic Conjugated Hydrocarbons Reviewed International journal

Y. Aoki, A. Imamura, and I. Murata

Tetrahedron   1990.4

Electronic Structure of Poly(tetrafluoroethylene) Studied by UPS, VUV Absorption, and Band Calculations Reviewed International journal

K. Seki, H. Tanaka, T. Ohta, Y. Aoki, A. Imamura, H. Fujimoto, H. Yamamoto, and H. Inokuchi

Phys. Scripta   1990.4

An Energy-decomposition Technique for the Analysis of Band Structure and Its Application to Polyphosphazene and Its Halogenated Derivatives Reviewed International journal

Y. Aoki, A. Imamura, and E. Watanabe

J. Mol. Struc.(Theochem)   1989.8

Self-Consistent-Field Variational Approach to the Interaction between a Polymer and a Small Molecule Reviewed International journal

Y. Aoki, A. Imamura, and K. Morokuma

Theor. Chim. Acta   1989.7

Self-Consistent-Field Iterative Transfer Perturbation Method and Its Application to the Interaction between a Polymer and a Small Molecule Reviewed International journal

Y. Aoki, A. Imamura, and K. Morokuma

J. Chem. Phys.   1988.7

A Through Space/Bond Interaction Analysis of the Shape of the Band Structure of Polyacetylene Reviewed International journal

Y. Aoki, A. Imamura, and T. Sasaki

Bull. Chem. Soc. Jpn.   1988.4

Perturbational Approach to Aperiodicity of Polymer Systems Reviewed International journal

A. Imamura and Y. Aoki

Int. J. Quantum Chem.   1987.3

Iterative Transfer Perturbation Method and Its Applications to the Interaction between a Polymer and Small Molecules Reviewed International journal

A. Imamura and Y. Aoki

Synthetic Metals   1987.1

An Iterative Transfer Perturbation Method and Its Application to the Interaction between a Polymer and a Small Molecule Reviewed International journal

A. Imamura and Y. Aoki

Chem. Phys. Lett.   1986.10

Perturbational Approach to the Interaction between a Polymer and a Small Molecule Reviewed International journal

A. Imamura, Y. Aoki, S. Suhai, and J. Ladik

J. Chem. Phys.   1985.12

A Through Space/Bond Interaction Analysis on the Shape of Band Structure of Polynitrilomethylidyne Reviewed International journal

Y. Aoki, A. Imamura, and H. Teramae

Bull. Chem. Soc. Jpn.   1985.10

A Novel Iterative Transfer Perturbation Method and Its Application to the Extended Hückel Method Reviewed International journal

1985.5

The Crystallization of Anatase and the Conversion to Bronze-Type TiO2 under Hydrothermal Conditions Reviewed International journal

H. Nishizawa and Y. Aoki

J. Solid State Chem.   1985.2

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

F. L. Gu, A. Imamura, and Y. Aoki（ Role： Joint translator）

Imperial College Press  2006.9 

高分子辞典（第３版）

青木百合子（ Role： Joint author）

朝倉書店  2005.6 

Mutagenesis in methylated DNA: a quantum chemical insight via Through-space/bond orbital interaction analysis

2023.9 

Order-N Elongation method toward multiscale calculations Invited International conference

Yuriko Aoki, Yuuichi Orimoto

TACC2023  2023.9 

Order-N Elongation method for highly accurate bio/material design Invited International conference

Y. Aoki, Y. Orimoto

The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)  2023.2 

Novel Polycarbonate Material Design of Light-Resistance: a Theoretical Investigation International conference

X. Huang, Y. Orimoto, and Y. Aoki

The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)  2023.2 

Computational analysis of local electronic structures in block sequence DNA/RNA via elongation method and neural networks International conference

Yuuichi Orimoto, Keisuke Hisama, Yuriko Aoki

ISNAC2022  2022.11 

Exploring the mutagenesis mechanism in DNA damaged by O6-methylguanine via through-space/bond orbital interaction analysis

2022.9 

Elongation法と散逸粒子動力学法の結合による高精度粗視化シミュレーション法の開発

折本 裕一，麻生 大樹，青木 百合子

第16回分子科学討論会  2022.9 

Theoretical exploitation of novel light-resistant polycarbonate material design

2022.9 

Modified Local Excitation Approximation for fast and accurate TDDFT calculations in photoactive center of macromolecules

2022.9 

Computational ligand design for DNA bulge recognition by a combination of multi-level layered elongation method and machine learning International conference

Yuuichi Orimoto, Keisuke Hisama, Anna Pomogaeva, Kazuhiko Nakatani, Yuriko Aoki

ISNAC2021  2021.10 

Si及びGe(001)表面ダイマーのフリップフロップ運動の原子レベルメカニズム

塩田知弥, 栃原浩, 水上渉, 折本裕一, 青木百合子

日本物理学会2021年秋季大会  2021.9 

Fast calculation of electron excitations based on Regional Localized Molecular Orbitals

2021.9 

多階層エロンゲーション法の構築及びDNAバルジ認識分子探索への応用

久間 圭祐，折本 裕一，Pomogaeva Anna，中谷 和彦，青木 百合子

第15回分子科学討論会  2021.9 

Theoretical analysis on properties of ground and excited states for photodissociation of C-O bond in polycarbonate

2021.9 

Elongation法による巨大系電子状態の高精度ハイスループット演算と機械学習連携

折本 裕一, 青木 百合子

第15回分子科学討論会  2021.9 

Quantum chemistry-machine learning combined approach for computational design of functional polymers for nonlinear optics application.

2021.9 

エロンゲーション法と機械学習の連携によるDNAブロックポリマーの高効率局所電子構造解析

久間 圭祐, 折本裕一, 青木 百合子

第70回高分子討論会  2021.9 

Elongation method and machine learning for computational design of functional organic polymers International conference

M. Ivonina, Y. Orimoto, and Y. Aoki

Riken International HPC Summer School 2021  2021.7 

Material Science in HPC Invited International conference

Y. Aoki

Riken International HPC Summer School 2021  2021.7 

第一原理計算と動的モンテカルロ・シミュレーションによるGe(001)表面上のPTCDA分子の研究

塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子

日本物理学会2020年秋季大会  2020.9 

Nonlinear optical properties of push-pull π-conjugated molecules via elongation-FF method International conference

2020.3 

Ge(001) 上に化学吸着した PTCDA 分子の ホッピング機構と遷移状態構造の DFT 計算

塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子

日本物理学会第７５回年次大会  2020.3 

Elucidation of the diffusion mechanism of PTCDA on Ge(001) using first principles calculations International conference

T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki

81st Okazaki Conference : Forefront of Measurement Technologies for Surface Chemistry and Physics in Real-Space, k-Space, and Real-Time  2019.12 

Elongation法によるDNA損傷修復解明のための見える化システムの構築

青木　百合子、 折本　裕一

2019年度 九州大学オープンイノベーションワークショップ  2019.11 

Computer-aided molecular design for DNA bulge recognition ligands by order-N elongation method International conference

Y. Orimoto, A. Pomogaeva, K. Hisama, A. Yano, K. Miyagawa, K. Nakatani, and Y. Aoki

The 46th International Symposium on Nucleic Acids Chemistry(ISNAC2019)  2019.10 

Computer-aided molecular design for DNA bulge recognition ligands by order-N elongation method International conference

Yuuichi Orimoto, Anna Pomogaeva, Keisuke Hisama, Ayaka Yano, Koichi Miyagawa, Kazuhiko Nakatani, Yuriko Aoki

ISNAC2019  2019.10 

A linear scaling approach for efficient geometry optimization in perturbed DNAs Invited International conference

Y. Aoki, Y. Orimoto, and A. Pomogaeva

The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)  2019.10 

直線炭素鎖分子Cumuleneの特異な螺旋状分子軌道―化学修飾による左右螺旋の分離と機能設計―

折本 裕一，大川 育子，青木 百合子

第13回分子科学討論会  2019.9 

Geometry optimization of polymers via ONIOM based elongation method

2019.9 

第一原理計算によるGe(001)表面上でのPTCDA分子ホッピングの解析

塩田 知弥，水上 渉，栃原 浩，柳生 数馬，鈴木 孝将，青木 百合子

第13回分子科学討論会  2019.9 

特異的な構造特性と電子状態を示す有限ナノリボンと有機太陽電池ワイヤへの応用

青木 百合子，折本 裕一

第13回分子科学討論会  2019.9 

Linear-scaling two-ways elongation method for local perturbation on nanotubes/DNA Invited International conference

Y. Aoki, Y. Orimoto, and A. Pomogaeva

Current Trends in Theoretical Chemistry VIII(CTTC 8)  2019.9 

第一原理計算によるGe(001)表面上でのPTCDA分子拡散機構の解明

塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子

第56回化学関連支部合同九州大会  2019.7 

Ge(001)表面におけるPTCDA分子のホッピング過程の第一原理計算：協奏的機構と遷移状態構造

塩田知弥、水上渉、栃原浩、柳生数馬、鈴木孝将、青木百合子

日本表面真空学会九州支部学術講演会  2019.6 

高分子における量子化学計算 Invited

青木　百合子

2018東海シンポジウム  2019.1 

High throughput molecular design/exploration for DNA bulge/mismatch recognition: computational approach by elongation method International conference

Y. Orimoto, A. Pomogaeva, A. Yano, K. Nakatani, and Y. Aoki

The 45th International Symposium on Nucleic Acids Chemistry(ISNAC2018)  2018.11 

Elongation method for efficient material design by quantum chemical calculations Invited International conference

Y. Aoki

16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry  2018.10 

Ab initio MO study of propylene polymerization by zirconocene/borate catalyst International conference

Y. Orimoto, S. Shirane, and Y. Aoki

16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry  2018.10 

Efficient electronic states calculations by elongation method and its application to DNA, Nanotubes, and functional polymer design Invited International conference

Y. Aoki

St. Petersburg State University  2018.9 

メタロセン触媒の高イソ選択的オレフィン重合反応の量子化学的機構解明 ―遷移状態構造における歪と緩和―

折本 裕一, 白根 聡, 青木 百合子

シンポジウム「化学反応経路探索のニューフロンティア2018」  2018.9 

ナノリボン末端修飾による構造転移に関する量子化学的研究―有機太陽電池ワイヤー設計に向けてー

青木 百合子, 折本 裕一

シンポジウム「化学反応経路探索のニューフロンティア2018」  2018.9 

光学スイッチ設計に向けたビオロゲン含有ポリマーのフォトエレクトロクロミズムに関する量子化学的研究

石本 晃佑, 折本 裕一, 青木 百合子

第12回分子科学討論会  2018.9 

Improving the elongation method: intermediate electrostatic field for DNA and proteins via genetic algorithms

2018.9 

多階層Elongation構造最適化法によるDNAバルジ／ミスマッチ認識分子の効率探索と理論設計

折本 裕一, A. Pomogaeva, 矢野 綾香, 中谷 和彦, 青木 百合子

第12回分子科学討論会  2018.9 

モデルＤＮＡのHartree-Fock計算(2)

寺前 裕之, 青木 百合子

第12回分子科学討論会  2018.9 

高精度かつ効率的ナノチューブ表面反応の電子状態解析法

A. Pomogaeva, 折本 裕一, 青木 百合子

第12回分子科学討論会  2018.9 

H2Oを介した O2 — I- 間の電荷移動励起についての理論的研究

水上 渉，薮下 彰啓, 原田 明, 青木 百合子

第12回分子科学討論会  2018.9 

第一原理計算を用いた不均一ZieglerーNatta触媒のアルキル化過程の解析

坂上 弘樹, 顔 忍, 水上 渉, 青木 百合子

第12回分子科学討論会  2018.9 

リパーゼのエナンチオ選択性の発現に関する量子化学的反応機構解析

汐見 彩花, 折本 裕一, 青木 百合子

第12回分子科学討論会  2018.9 

Development of efficient elongation method toward locally perturbed aperiodic nano/bio systems International conference

Y. Aoki, A. Pomogaeva, and Y. Orimoto

7th JCS SYMPOSIUM  2018.5 

Accelerating modeling of polymers: atomic charges via genetic algorithms

D. Mashkovtsev, W. Mizukami, and Y. Aoki

2018.5 

Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B‐type DNA International conference

2018.3 

Elongation method for efficient quantum chemistry calculations toward functional designs of bio/nano materials

2018.3 

Mechanism of Highly Selective Olefin Polymerization by Metallocene Catalyst: Computational Approach International conference

Y. Orimoto, S. Shirane, and Y. Aoki

IRCCS-JST CREST Joint Symposium  2018.1 

Selectivity of olefin polymerization with metallocene catalyst and the effects of producted polymers on its mechanism International conference

S. Shirane, Y. Orimoto, and Y. Aoki

The 19th Cross Straits Symposium on Energy and Environmental Science and Technology(CSS-EEST19)  2017.11 

Computational design of DNAs: property control via elongation method International conference

Y. Orimoto and Y. Aoki

The 44th International Symposium on Nucleic Acids Chemistry(ISNAC 2017)  2017.11 

Elongation法を用いた化学反応計算とポテンシャル面のon the fly構築によるその高速化

水上 渉, 青木 百合子

第11回分子科学討論会  2017.9 

メタロセン触媒重合の構造制御機構の解明と超効率的計算手法によるポリマー特性の解析

白根 聡, 折本 裕一, 青木 百合子

第11回分子科学討論会  2017.9 

生体分子の反応機構解明と機能設計を目指した量子化学的手法開発とその応用

折本 裕一, 汐見 彩花, 青木 百合子

第11回分子科学討論会  2017.9 

Elongation法による生体高分子の効率的構造最適化および反応解析法

青木 百合子, 水上 渉, 伊藤 雅浩, 折本 裕一

第11回分子科学討論会  2017.9 

モデルDNAのHartree-Fock計算

寺前 裕之, 青木 百合子

第11回分子科学討論会  2017.9 

第一原理計算によるPt-Rhバイメタリックナノ粒子触媒の物性評価

山本 瞳, 水上 渉, 木村 加奈, 北條 元, 青木 百合子, 永長 久寛

第120回触媒討論会  2017.9 

表面化学反応に対する第一原理遷移状態計算のガウス過程を用いた高速化

水上 渉, 青木 百合子

第120回触媒討論会  2017.9 

Zr,Hfを導入した不均一系 Ziegler-Natta 触媒の理論化学的研究

坂上 弘樹, 水上 渉, 青木 百合子

第120回触媒討論会  2017.9 

Ab Initio Calculations on Polymononucleotide and Polydinucleotides as Model of B-type DNA Polymers International conference

H. Teramae and Y. Aoki

11th European Conference on Theoretical and Computational Chemistry(EUCO-TCC 2017)  2017.9 

Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type model-DNA International conference

H. Teramae and Y. Aoki

11th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC 2017)  2017.8 

Efficient quantum chemical method for functional material design Invited International conference

Y. Aoki

The 10th International Conference on Computational Physics(ICCP10)  2017.1 

An efficient NLO functional optimization by elongation method for nanotubes and DNA Invited International conference

Y. Aoki and Y. Orimoto

Stereodynamics 2016  2016.11 

Modeling Molecular Interactions in Halogen-bonding Cocrystal International conference

W. Mizukami and Y. Aoki

International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems(MSCRS 2016)  2016.10 

Theoretical approach to the property and reaction design of DNA/proteins by through-space/bond interaction analysis and elongation method International conference

Y. Orimoto and Y. Aoki

The 43rd International Symposium on Nucleic Acids Chemistry  2016.9 

スピン制約を導入したElongation法の開発

水上 渉, 青木 百合子

第10回分子科学討論会  2016.9 

閉殻系および開殻系 Elongation 法の展開と機能性ナノワイヤへの応用

青木 百合子, 水上 渉, 折本 裕一, K. Liu

第10回分子科学討論会  2016.9 

酵素反応機構解明のための軌道相互作用解析法の開発と応用

折本 裕一, 青木 百合子

第10回分子科学討論会  2016.9 

Linear-scaling elongation method for efficient search of the best functional polymers-applications to DNA Invited International conference

Y. Aoki and Y. Orimoto

Current Trends in Theoretical Chemistry VII  2016.9 

HPC approaches in Materials Science Invited International conference

Y. Aoki

International HPC Summer School 2016  2016.6 

An Attempt at Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type model-DNA International conference

H. Teramae and Y. Aoki

International Conference of Computational Methods in Sciences and Engineering  2016.4 

Linear Scaling Method for Large Systems and its Applications to Nano-Bio Systems Invited International conference

Y. Aoki

The 6th JCS International Symposium on Theoretical Chemistry (JCS-2015)  2015.10 

Computational functional design of artificial DNAs: application of elongation method and through-space/bond interaction analysis International conference

Y. Orimoto and Y. Aoki

ISNAC 2015 The 42nd International Symposium on Nucleic Acids Chemistry  2015.9 

Analysis and modeling of molecular interactions in halogen-bonded cocrystal International conference

W. Mizukami, K. Matsubara, and Y. Aoki

51st Symposium on Theoretical Chemistry(STC2015)  2015.9 

光電変換ワイヤの効率的理論設計法と応⽤

第９回分子科学討論会  2015.9 

開殻⾼分⼦安定スピン状態予測のための⾮結合性最⼩Mixing(NB-MM)MO-ELG法

第９回分子科学討論会  2015.9 

⼤規模原⼦分⼦系に向けた効率的Elongation法の展開と応⽤

第９回分子科学討論会  2015.9 

相互作⽤解析によるハロゲン結合をベースとした共結晶⽣成過程の理解

第９回分子科学討論会  2015.9 

機能性人工核酸の理論的分子設計～導電性・強磁性・非線形光学特性～

第９回分子科学討論会  2015.9 

An efficient quantum chemical approach for material design Invited International conference

Y. Aoki

2015 International Symposium for Advanced Materials Research (ISAMR 2015)  2015.8 

Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method International conference

L. Jin and Y. Aoki

2015 International Symposium for Advanced Materials Research (ISAMR 2015)  2015.8 

Highly efficient electronic structure calculations of biomaterials for their functional design International conference

Y. Orimoto and Y. Aoki

2015 International Symposium for Advanced Materials Research (ISAMR 2015)  2015.8 

Theoretical design for NLO polymers International conference

Y. Aoki

2015 International Symposium for Advanced Materials Research (ISAMR 2015)  2015.8 

Elongation Method for Functional Design of Nano-Bio Systems Invited International conference

Y. Aoki

The 15th International Congress of Quantum Chemistry (ICQC)  2015.6 

Efficient NLO Calculations by Elongation Method Invited International conference

Y. Aoki

The 15th International Congress of Quantum Chemistry (ICQC) Satellite Meeting  2015.6 

Elongation Method for Efficient Quantum Chemical Calculations of Large Systems towards Material Design Invited International conference

The First Joint Symposium of Kyushu University and Yonsei University on Materials Science and Chemical Engineering(SKY-1)  2015.2 

大規模原子分子系の機能設計のための高速高精度量子化学計算法-Elongation法-の開発 Invited

青木 百合子

第12回稲盛フロンティア研究講演会 「実践的課題への応用に向けた大規模計算技術の可能性」  2015.1 

Elongation法の原理と機能設計への展開 Invited

青木 百合子

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～  2014.12 

A Quantum Chemical Study on Cathode Active Materials of Organic Radical-Molecules in Secondary Battery International conference

Y. Furutani and Y. Aoki

16th Cross Straits Symposium on Energy, Environmental Science and Technology (CSS-EEST 16)  2014.11 

Order-N electronic structure calculations of natural and artificial DNAs towards their functional design

Y. Orimoto, Y. Kawamura, K. Liu, and Y. Aoki

2014.9 

Theoretical functional design of artificial DNAs by O(N) elongation method and TS/TB interaction analysis

Y. Orimoto, Y. Kawamura, K. Liu, and Y. Aoki

2014.9 

Development of ELG method for highly accurate molecular design and its applications to large systems

Y. Aoki, K. Liu, X. Zhu, R. Tsutsui, and Y. Orimoto

2014.9 

Recent development of highly accurate linear scaling elongation method and its applications to large systems Invited International conference

Y. Aoki

2014 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC 2014)  2014.8 

Elongation法による磁性高分子設計と二次電池正極材料設計への応用

第14回高分子計算機科学研究会討論会  2014.3 

含金属ヘテロナノチューブの電子状態と機能解析に向けたElongation法の応用

第14回高分子計算機科学研究会討論会  2014.3 

Elongation法による高分子の効率的構造最適化とNLO材料設計

第14回高分子計算機科学研究会討論会  2014.3 

Functional design of natural and artificial nucleic acids via ab initio order-N elongation method: computational approaches International conference

Y. Orimoto, K. Liu, and Y. Aoki

The 40th International Symposium on Nudeic Acids Chemistry  2013.11 

Highly effcient O(N) calculations of natural and artificial DNAs by elongation method

Y. Orimoto, K. Liu, and Y. Aoki

2013.9 

Highly efficient analyses of I-M-I transition in quasi-1D metal complexes by elongation method

K. Liu, Y. Orimoto, and Y. Aoki

2013.9 

Development of open-shell elongation method and its application to ferromagnetic material design

X. Zhu, K. Liu, Y. Orimoto, and Y. Aoki

2013.9 

Through-space/bond interaction analysis on NLO properties enhancement of molecular switches

L. Jiang, Y. Orimoto, and Y. Aoki

2013.9 

An efficient searching of optimized geometries for proteins and DNA by ELG-OPT method

Y. Aoki, K. Liu, P. Xie, and Y. Orimoto

2013.9 

Functional properties and electronic states of metal included BN/C heteronanotubes by Elongation method

R. Tsutsui, K. Liu, Y. Orimoto, H. Honda, and Y. Aoki

2013.9 

Elongation method for efficient and accurate calculations of large systems and applications to DNA, proteins, and nanotubes towards material design Invited International conference

Y. Aoki

Current Trends in Theoretical Chemistry VI  2013.9 

Intermediate field for the elongation method International conference

Current Trends in Theoretical Chemistry VI  2013.9 

Insights into substituents and solvent effects on SN2 reaction by through space/bond interaction analysis International conference

L. Jiang, Y. Orimoto, and Y. Aoki

14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)  2013.2 

A quantum chemical study on cathode active materials of organc radical-molecules in secondary battery International conference

Y. Furutani, Y. Orimoto, and Y. Aoki

14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)  2013.2 

Functional properties of BN nanotubes by highly efficient Geometry optimization method International conference

R. Tsutsui, K. Liu, Y. Orimoto, and Y. Aoki

14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)  2013.2 

Highly efficient quantum chemistry calculations of DNA for designing biomaterials International conference

Y. Orimoto, P. Xie, K. Liu, and Y. Aoki

14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)  2013.2 

Highly accurate and efficient quantum chemical method for nano-bio functional designs Invited International conference

Y. Aoki

The 2nd International Symposium on Large-scale Computional Science and Engineering  2012.11 

Efficient serach for optimized geometry of whole system by elongation local optimization method

K. Liu, Y. Orimoto, F. L. Gu, and Y. Aoki

2012.9 

Theoretical study of one-dimensional metalloporphyrin array using elongation method

S. Abe, K. Liu, Y. Orimoto, and Y. Aoki

2012.9 

High-efficient DNA electronic structure analysis by ab initio elongation method

Y. Orimoto, P. Xie, K. Liu, F. L. Gu, and Y. Aoki

2012.9 

Development of elongation optimization method and local vibrational analysis

Y. Aoki, K. Liu, Y. Yan, Y. Orimoto, and F. L. Gu

2012.9 

A theoretical study on electronic structures of heteronanotubes by elongation method

R. Tsutsui, K. Liu, Y. Orimoto, F. L. Gu, and Y. Aoki

2012.9 

Elongation dynamics and local transition state search on reaction site

P. Xie, Y. Orimoto, K. Liu, Y. Yan, F. L. Gu, and Y. Aoki

2012.9 

Theoretical study of solvent effects on spin-polarized molecular wire under electric field by open-shell Elongation method with the polarizable continuum model International conference

X. Zhu, Y. Orimoto, F. L. Gu, and Y. Aoki

28th Symposium on Chemical Kinetics and Dynamics  2012.6 

A new ab-initio molecular dynamics method for aperiodic bio-polymer: Elongation-MD International conference

P. Xie, Y. Orimoto, and Y. Aoki

28th Symposium on Chemical Kinetics and Dynamics  2012.6 

Theoretical study of the solvent effects on functional donor-nanowire-acceptor systems by Elongation method with polarized continuum model International conference

H. Yang, Y. Orimoto, F. L. Gu, and Y. Aoki

28th Symposium on Chemical Kinetics and Dynamics  2012.6 

Stereoelectronic effects in organic reactions: Theoretical study based on through-space/bond interaction analysis International conference

L. Jiang, Y. Orimoto, and Y. Aoki

28th Symposium on Chemical Kinetics and Dynamics  2012.6 

Hydration effects on DNA in water: theoretical ab initio study via elongation-PCM method International conference

Y. Orimoto and Y. Aoki

28th Symposium on Chemical Kinetics and Dynamics  2012.6 

Elongation geometry optimization method for bio-molecule within polarizable continuum model International conference

K. Liu and Y. Aoki

28th Symposium on Chemical Kinetics and Dynamics  2012.6 

An Efficient Quantum Chemical Approach of Functional Donor-Nanowire-Acceptor Systems by Using Elongation Method International conference

H. Yang, F. L. Gu, and Y. Aoki

The 13th Cross Straits Symposium (CSS13)  2011.11 

Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach Invited International conference

Y. Aoki

6th International conference for theoretical chemistry, molecular, modeling and life science  2011.11 

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

CREST 「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」研究領域平成23年度公開シンポジウム  2011.11 

Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach Invited International conference

Y. Aoki

ICCMSE 2011  2011.10 

Organic Ferromagnetic Materials Design with High-spin Stability Index by Quantum Chemical Approach International conference

X. Zhu, F. L. Gu, and Y. Aoki

The 3rd Asian Symposium on Advanced Materials  2011.9 

NLO analysis of ladder-structure polydiacetylenes derivatives International conference

L. Z. Kang, F. L. Gu, and Y. Aoki

The 3rd Asian Symposium on Advanced Materials  2011.9 

Theoretical analysis of polythiophene derivatives as high performance photovoltaic cell International conference

L. Jiang, S. Feng, and Y. Aoki

The 3rd Asian Symposium on Advanced Materials  2011.9 

Development of Elongation Geometry Optimization Method International conference

K. Liu, F. L. Gu, and Y. Aoki

The 3rd Asian Symposium on Advanced Materials  2011.9 

Molecular Design for Donor-Nanowire-Acceptor Photoelectric Conversion Materials by Using Elongation Method International conference

H. Yang, O. Lododa, F. L. Gu, and Y. Aoki

The 3rd Asian Symposium on Advanced Materials  2011.9 

Conductivity Analysis of DNA International conference

P. Xie, F. L. Gu, and Y. Aoki

The 3rd Asian Symposium on Advanced Materials  2011.9 

Highly accurate linear scaling method -elongation method- and its applications to large systems International conference

Y. Aoki, K. Liu, and F. L. Gu

2011.9 

Electric structures and molecular structures of polyynes International conference

A. Imamura and Y. Aoki

2011.9 

Development of Highly Accurate Elongation Method to Large Systems and its Application to Functional Designs Invited International conference

Y. Aoki

4th JCS Symposium on Theoretical Chemistry  2011.5 

A highly accurate 3D-elongation method for Bio Systems Invited International conference

Y. Aoki and F. L. Gu

The 51st Sanibel Symposium  2011.2 

Elongation method at Hartree-Fock and post Hartree-Fock levels for its applications to 1D-3D large systems Invited International conference

Y. Aoki, M. Makowski, O. Loboda, K. Liu, and F. L. Gu

Pacifichem 2010  2010.12 

Proposal of linear scaling ELG-LMP2 method for conjugated polymers, organic materials, and biosystems International conference

F. L. Gu, M. Makowski, J. Korchowiec, K. Liu and Y. Aoki

Pacifichem 2010  2010.12 

Highly Accurate O(N) quantum chemical approach for DNA electron transfer and optical property analysis International conference

Y. Aoki, P. Xie, A. Imamura, and F. L. Gu

Pacifichem 2010  2010.12 

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

CREST 「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」研究領域平成22年度公開シンポジウム  2010.11 

Highly accurate O(N) method for Nano-Bio systems Invited International conference

Y. Aoki

ICCMSE 2010  2010.10 

巨大生体分子の効率的超高精度電子状態計算

K. Liu, F. L. Gu, M. Makowski, O. Loboda, 青木 百合子

第４回分子科学討論会  2010.9 

高精度Linear-scaling-ELG法の開発と巨大系への応用

青木 百合子, F. L. Gu

第４回分子科学討論会  2010.9 

ナノチューブ、フラーレン-ポルフィリンワイヤ系の高精度電子状態とＮＬＯ特性

O. Loboda, F. L. Gu, M. Makowski, K. Liu, 青木 百合子

第４回分子科学討論会  2010.9 

生体高分子系の高精度電子状態計算のための3D-Elongation法の基礎と応用 Invited

青木 百合子

日本化学会第４回関東支部大会  2010.8 

非線形光学ナノ材料設計のための高精度電子状態計算法

青木 百合子

ｼﾝﾎﾟｼﾞｳﾑ「電子状態理論の新機軸」  2010.8 

Linear-scaling quantum chemistry approach - Elongation Method - High Speed & High Accuracy for Material Design Invited

Y. Aoki

2010.7 

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

CREST 「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」研究領域平成21年度公開シンポジウム  2009.11 

Elongation Method for Linear Scaling Invited International conference

Y. Aoki and F. L. Gu

International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009)  2009.9 

Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems International conference

A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki

International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009)  2009.9 

Efficient algorithm for computing orbital energies within elongation method International conference

O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki

International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009)  2009.9 

Generalized Elongation Method: From One-Dimension to Three-Dimension Invited International conference

Y. Aoki and F. L. Gu

International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009)  2009.9 

Elongation－TDHF 法の開発と大規模一次元系への応用

F. L. Gu, 吉澤 輝高, 青木 百合子

第３回分子科学討論会  2009.9 

相対論的Elongation 法による重原子を含む大規模一次元系の物性計算

吉澤 輝高, F. L. Gu, 青木 百合子

第３回分子科学討論会  2009.9 

物質設計のための二・三次元系用Generalized Elongation法の開発

青木 百合子, F. L. Gu

第３回分子科学討論会  2009.9 

Elongation 法による擬一次元架橋金属錯体モデルの物性計算

田坂 清次, 吉澤 輝高, F. L. Gu, 青木 百合子

第３回分子科学討論会  2009.9 

Elongation法による有限鎖からの超効率的バンド構造抽出と 共役分子ワイヤ系への応用

A. Pomogaeva, L. K. Yan, F. L. Gu, 青木 百合子

第３回分子科学討論会  2009.9 

絡み合い高分子系に向けた超効率的量子化学計算

青木 百合子, F. L. Gu

第58回高分子討論会  2009.9 

高分子をターゲットにした分子軌道法 Invited

青木 百合子

第13回高分子計算機科学研究会講座  2009.3 

分子軌道理論の基礎―ヒュッケル法～ab initio法の概要 Invited

青木 百合子

第13回高分子計算機科学研究会講座  2009.3 

Theoretical study on nonlinear optical properties of metalloporphyrin arrays by elongation method International conference

L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki

The 10th Cross Straits Symposium (CSS-10)  2008.11 

Efficient band structure construction for composite BxCyNz nanotubes International conference

A. Pomogaeva, B. Kirtman, F. L. Gu, and Y. Aoki

The 10th Cross Straits Symposium (CSS-10)  2008.11 

Functional design of π-conjugated oligomers by end-substitution International conference

2008.11 

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

CREST 「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」研究領域平成20年度公開シンポジウム  2008.10 

Elongation法を用いた高分子内過剰電子移動による非線形光学特性解析

G. - T. Yu, W. Chen, F. L. Gu, 青木 百合子

第２回分子科学討論会2008  2008.9 

有限系から無限系バンド構造構築法と含重原子分子集合系への応用

A. Pomogaeva, F. L. Gu, B. Kirtman, 青木 百合子

第２回分子科学討論会2008  2008.9 

Generalized Elongation法の開発と応用

F. L. Gu, Y. L. Ren, 青木 百合子

第２回分子科学討論会2008  2008.9 

Elongation法によるドープされたBNナノチューブの電子状態と導電性・NLO特性

W. Chen, G. -T. Yu, A. Pomogaeva, F. L. Gu, 青木 百合子

第２回分子科学討論会2008  2008.9 

Elongation法を用いた電子スペクトル計算のためのＭＤ法

V. Pomogaev, A. Pomogaeva, F. L. Gu, 青木 百合子

第２回分子科学討論会2008  2008.9 

局在軌道を利用した効率的な分子励起波動関数計算理論の開発

三浦 雅典, 青木 百合子

第２回分子科学討論会2008  2008.9 

ポルフィリン分子ワイヤーの効率的電子状態計算と伝導性・磁性・NLO特性

L. K. Yan, A. Pomogaeva, F. L. Gu, 青木 百合子

第２回分子科学討論会2008  2008.9 

高スピン型ベンゼノイド縮環炭化水素系の設計

久冨 悠, 青木 百合子

第２回分子科学討論会2008  2008.9 

量子化学計算による末端制御したπ共役系分子鎖スタック導電体の設計

井手 健太, 三浦 雅典, 青木 百合子

第２回分子科学討論会  2008.9 

一般化並列Elongation法の開発とDNA・タンパク質への応用

Y. L. Ren, F. L. Gu, M. Makowski, J. Korchowviec, 青木 百合子

第２回分子科学討論会2008  2008.9 

A Theoretical Study on the Nonlinear Optical Properties of π-Conjugated Porphyrin Arrays International conference

2008.9 

Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method International conference

W. Chen, G. -T. Yu, Y. Orimoto, F. L. Gu, and Y. Aoki

Chinese Chemical Society 2008(CCS 2008)  2008.7 

Theoretical Study on Static (Hyper) polarzabilities for Polymide by the Elongation Finite-Field Method International conference

G. -T. Yu, W. Chen, Y. Orimoto, F. L. Gu, and Y. Aoki

Chinese Chemical Society 2008(CCS 2008)  2008.7 

O(N) Quantum Chemistry Approach to Gigantic Systems by the Elongation Method Invited International conference

Y. Aoki, F. L. Gu, M. Makowski, and J. Korchowiec

Current Trends in Theoretical Chemistry V (CTTC V)  2008.7 

Elongation cutoff technique: an efficient sparse matrix algebra approach to linear scaling International conference

J. Lewandowski, M. Makowski, J. Korchowiec, Y. Aoki, and F. L. Gu

Current Trends in Theoretical Chemistry V (CTTC V)  2008.7 

A new strategy to design nonlinear optical materials Invited International conference

F. L. Gu, Y. Aoki, and Z. -R. Li

2008.7 

Efficient Band Structure Calculations of Molecular Chains Including Heavy Atoms International conference

A. Pomogaeva, V. Pomogaev, and Y. Aoki

International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008)  2008.6 

Statistical method to build molecular electronic spectra with applying MD International conference

V. Pomogaev and Y. Aoki

International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008)  2008.6 

線形応筓時間依存密度汎関数法を用いた高分子系の光誘起機能の解析と設計

三浦 雅典, 青木 百合子

第57回高分子学会年次大会  2008.5 

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

CREST「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」研究領域平成19年度公開シンポジウム  2007.11 

GAMESS-Elongation法によるNLO材料設計とKyu-ccおよびXeon上での並列演算効率検証

大西　真一

先駆的科学計算に関するフォーラム2007分子科学計算  2007.3 

Band structure Calculations For Quasi-one-Dimensional Systems By The Elongation Method International conference

A. Pomogaeva, B. Kirtman, F. L. Gu and Y. Aoki

2007.11 

非周期性高分子の電子状態　（招待講演） Invited

青木 百合子

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  1994.11 

非周期性高分子の電子状態　（招待講演） Invited

青木 百合子

「電子状態理論：その多様性と可能性」プログラム  1995.8 

巨大系の構造・物性のための分子軌道計算法の開発－理論的重合法による周期性高分子の電子状態－　（招待講演） Invited

青木 百合子

第２２回アモルファス物質の物性と応用セミナー  1995.12 

機能性高分子設計のための理論的重合法　（招待講演） Invited

青木 百合子

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  1998.6 

ランダム高分子の機能予測のための電子状態重合法の開発　(依頼講演) Invited

青木 百合子

日本化学会第75秋季年会シンポジウム  1998.9 

高分子の電子状態の計算方法と物性評価への応用　（招待講演） Invited

青木 百合子

新化学発展協会先端化学技術部会  1999.7 

分子軌道の合成による巨大高分子系の電子状態の効率的計算方法の開発－ポリシラン誘導体やポリペプチド鎖への適用例および有機強磁性高分子設計への応用性について－　（招待講演） Invited

青木 百合子

第４回高分子計算機科学研究会  1999.12 

Theoretical Synthesis of Random Polymers based on the MO Method and its Applications to Polypeptides and Polysilane Derivatives　（招待講演） Invited International conference

2000.4 

Quantum Chemical Approach to the Cooperative Transition in the Conformation of Polysilane Derivatives　（招待講演） Invited International conference

2000.11 

高分子の理論的重合法の強磁性クラスター設計への応用　（依頼講演） Invited

青木 百合子

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  2002.9 

高分子の電子状態計算における効率的方法の開発と機能設計　（招待講演） Invited

青木 百合子

高分子計算機科学研究会  2002.12 

機能性高分子の量子化学的設計方法と計算方法の開発　（依頼講演） Invited

青木 百合子

分子構造討論会2003  2003.9 

高分子の構造転移反応に対するミクロな立場からの解析手法の開発とその応用

折本 裕一, 青木 百合子

第９回高分子計算機科学討論会  2004.3 

効率的高分子計算法-Elongation法-の生体高分子コラーゲンへの応用と解析

滝下 英成, 折本 裕一, 青木 百合子

第９回高分子計算機科学討論会  2004.3 

Elongation-FF法によるNLO高分子の理論的分子設計への応用

大西 真一, F. L. Gu, 青木 百合子

第９回高分子計算機科学討論会  2004.3 

Development of RHF and UHF elongation methods and application to large polymer systems　（招待講演） Invited International conference

2004.4 

スピン間相互作用経路解析に基づく有機強磁性高分子の理論的設計法

折本 裕一, 山口 勝太, 青木 百合子

分子構造総合討論会2004  2004.9 

高分子・固体の非線形光学材料の理論的設計方法の開発

大西 真一, F. L. Gu, 青木 百合子

分子構造総合討論会2004  2004.9 

有限鎖ポリインの両末端構造修飾によるHOMO-LUMOギャップの消失－ ab-initio分子軌道法による理論的研究

今村 詮, 青木 百合子

第53回高分子討論会  2004.9 

Elongation-FF法による非線形光学材料の超効率的理論的設計

大西 真一, F. L. GU, 青木 百合子

第53回高分子討論会  2004.9 

分子軌道法に基づく有機強磁性ポリマーの簡便な物性予測法とその材料設計への応用

折本 裕一, 青木 百合子

第53回高分子討論会  2004.9 

機能性高分子設計のための効率的量子化学計算方法とその応用　（依頼講演） Invited

青木 百合子

第94回触媒討論会  2004.9 

Elongation Method at Semi-empirical and ab initio Le vels for Large Systems　（招待講演） Invited International conference

2004.11