研究领域

theoretical chemistry, quantum chemistry

theoretical studies on the electronic structure and chemical reactions of molecular systems keyword : theoretical chemistry, quantum chemistry, electronic structure theory 1992.04.

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M. Suzuki, T. Aotake, Y. Yamaguchi, N. Noguchi, H. Nakano, K.-I. Nakayama, H. Yamada,Synthesis and photoreactivity of alpha-diketone-type precursors of acenes and their use in organic-device fabrication,J. Photochem. Photobiol. C,Vol.18,2014.03. Y. Kawashima, S. Yamamoto, T. Sakata, H. Nakano, K. NIshiyama, R. Akiyama,Solvent Effect on the Fluorescence Spectra of Coumarin 120 in Water: A Combined Quantum Mechanical and Molecular Mechanical Study,J. Phys. Soc. Jpn.,Vol.81,2013.11. Y. Kasai, N. Yoshida, H. Nakano,Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in NaCl aqueous solution,J. Mol. Liq.. Y. Matano, D. Fujii, T. Shibano, K. Furukawa, T. Higashino, H. Nakano, H. Imahori,Covalently Linked 5,15-Diazaporphyrin Dimers: Promising Scaffolds for Highly Conjugated Azaporphyrin pi-System,Chem. Eur. J.. Y. Tanaka, N. Yoshida, H. Nakano,Solvent effect on excited states of merocyanines: A theoretical study using the RISM-SCF method,Chem. Phys. Lett.,Vol.583,2013.09. S. Fujishige, Y. Kawashima, N. Yoshida, H. Nakano,Three-dimensional Reference Interaction Site Model Self-consistent Field Study of the Solvation and Electronic Structures of [Cr(H2O)6]3+ in Aqueous Solution,J. Phys. Chem. A,Vol.117,2013.08. Y. Matano, T. Shibano, H. Nakano, Y. Kimura, H. Imahori,Free Base and Metal Complexes of 5,15-Diaza-10,20-dimesitylporphyrins: Synthesis, Structures, Optical and Electrochemical Properties, and Aromaticities,Inorg. Chem.,Vol.51,2012.11. T. Okujima, T. Kikkawa, H. Nakano, H. Kubota, N. Fukugami, N. Ono, H. Yamada, H. Uno,Retro-Diels-Alder Approach to the Synthesis of pi-Expanded Azuliporphyrins and Their Porphyrinoid Aromaticity,Chem. Eur. J.,Vol.18,2012.08. Y. Matano, T. Shibano, H. Nakano, H. Imahori,Nickel(II) and Copper(II) Complexes of beta-Unsubstituted 5,15-Diazaporphyrins and Pyridazine-Fused Diazacorrinoids: Metal-Template Syntheses and Peripheral Functionalizations,Chem. Eur. J.,Vol.18,2012.03. Y. Kawashima, H. Nakano, J. Jung, S. Ten-no,A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states,Phys. Chem. Chem. Phys.,Vol.11,2011.05. S. Suzuki, R. Ebisuzaki, Y. Kawashima, Y. Watanabe, H. Nakano,Efficient and Accurate Approximation to Relativistic Multireference Perturbation Theory,Kyushu University Global-COE program, Science for Future Molecular Systems, Journal,Vol.5,2011.04. R. Ebisuzaki, Y. Watanabe, Y. Kawashima, and H. Nakano,Parallel implementation of the four-commponent relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions,J. Chem. Theory Comp.,Vol.7,pp.998-1005,2011.04. H. Sato, H. Uno, and H. Nakano,Identification of geometrical isomers using vibrational circular dichroism spectroscopy: a series of mixed-ligand complexes of diamagnetic Co(III) ions,Dalton Trans.,Vol.40,pp.1332-1337,2011.02. T. Sakata, Y. Kawashima, and H. Nakano,Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study,J. Chem. Phys.,Vol.134,pp.014501/1-11,2011.01. T. Sakata, Y. Kawashima, and H. Nakano,Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study,J. Phys. Chem. A,Vol.114,pp.12363-12368,2010.12. H. Moriyama, Y. Watanabe, H. Nakano, S. Yamamoto, and H. Tatewaki,Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory,J. Chem. Phys. ,Vol.132,No.12,pp.124310,2010.03. Y. Watanabe, H. Nakano, and H. Tatewaki,Effect of removing the no-virtual pair approximation on the correlation energy of the He isoelectronic sequence. II. Point nuclear charge model,J. Chem. Phys.,Vol.132,No.12,pp.124105 ,2010.03. T. Nakabuchi, M. Nakashima, S. Fujishige, H. Nakano, Y. Matano, and H. Imahori,Synthesis and Reactions of Phosphaporphyrins: Reconstruction of pi-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom,J. Org. Chem.,Vol.75,No.2,pp.375-389,2010.01. T. Sakata, Y. Kawashima, and H. Nakano,New Sampling Scheme for Combined Quantum Mechanical and Molecular Mechanical Simulation,Kyushu University Global-COE program, Science for Future Molecular Systems, Journal,Vol.3,pp.13-20,2009.12. H. Moriyama, H. Tatewaki, Y. Watanabe, and H. Nakano,Molecular spinors suitable for four-component relativistic correlation calculations: studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory,Int. J. Quantum Chem. ,Vol.109,No.9,pp.1898-1904,2009.08.