Selective molecular recognition of amino acids and their derivatives by cucurbiturils in aqueous solution: An MD/3D-RISM study

Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, Norio Yoshida

Journal of Molecular Liquids   386   122503 - 122503   2023.9

Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory International journal

Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

The Journal of Chemical Physics   159 ( 5 )   2023.8

Synthesis and optical properties of 3,5-bis(10-phenylanthracen-9-yl)benzene-appended porphyrins

Akane Umemiya, Haruyuki Nakano, Nanami Iwaya, Tadaaki Ikoma, Yoshihiro Matano

Journal of Porphyrins and Phthalocyanines   A - L   2023.6

Application of the reference interaction site model self-consistent field method based on the Dirac-Hartree–Fock wave function to a chemical reaction

1280 ( 1 )   012002 - 012002   2023.4

Theoretical Analysis of the Role of Water in Ligand Binding to Cucurbit[n]uril of Different Sizes

Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, Norio Yoshida

The Journal of Physical Chemistry B   2023.4

Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model Reviewed

44 ( 1 )   5 - 14   2023.1

9‐(Diphenylphosphoryl)‐10‐(phenylethynyl)anthracene Derivatives: Synthesis and Implications for the Substituent and Solvent Effects on the Light‐Emitting Properties Reviewed

6 ( 9 )   2022.9

Computational Analysis of the SARS-CoV-2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory

62 ( 11 )   2889 - 2898   2022.6

Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory

Norio Yoshida, Tsuyoshi Yamaguchi, Haruyuki Nakano

Chemical Physics Letters   797   139579 - 139579   2022.6

Copper(II) Complexes of 10,20-Diaryl-5,15-diazaporphyrin: Alternative Synthesis, Excited State Dynamics, and Substituent Effect on the ¹O₂-Generation Efficiency

Hikari Ochiai, Tomoaki Miura, Tadaaki Ikoma, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

Bulletin of the Chemical Society of Japan   95 ( 3 )   427 - 432   2022.3

Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models

Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, Norio Yoshida

J   4 ( 4 )   849 - 864   2021.12

Synthesis, Optical Properties, and Electrochemical Behavior of 5,10,15,20‐Tetraaryl‐5,15‐diazaporphyrin‐Amine Hybrids

86 ( 10 )   1476 - 1486   2021.10

A computational method to simulate global conformational changes of proteins induced by cosolvent

Shoichi Tanimoto, Koichi Tamura, Shigehiko Hayashi, Norio Yoshida, Haruyuki Nakano

Journal of Computational Chemistry   42 ( 8 )   552 - 563   2021.3

Cover Image

Shoichi Tanimoto, Koichi Tamura, Shigehiko Hayashi, Norio Yoshida, Haruyuki Nakano

Journal of Computational Chemistry   42 ( 8 )   2021.3

Doubly Strapped Redox-Switchable 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids: Promising Platforms for the Evaluation of Paratropic and Diatropic Ring-Current Effects Reviewed

Hikari Ochiai, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano

The Journal of Organic Chemistry   86 ( 3 )   2283 - 2296   2021.2

Relativistic two-electron repulsion operator formulas for the Douglas–Kroll method Reviewed

762   138158 - 138158   2021.1

Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of a transition metal aqua complex

C. Yang, Y. Watanabe, N. Yoshida, H. Nakano

IOP Conference Series: Materials Science and Engineering   773 ( 1 )   2020.3

Synthesis and optical, magnetic, and electrochemical properties of 5,10,15,20-tetraaryl-5,15-diazaporphyrin — tertiary amine conjugates

24 ( 01n03 )   286 - 297   2020.1

Distinct ionic adsorption sites in defective Prussian blue: a 3D-RISM study Reviewed

Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Akira Nakayama, Haruyuki Nakano, Saree Phongphanphanee

Physical Chemistry Chemical Physics   21 ( 40 )   22569 - 22576   2019.9

Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes Reviewed

Daisuke Okamoto, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano

Chemical Physics Letters   730   179 - 185   2019.9

Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory

Shoichi Tanimoto, Norio Yoshida, Tsuyoshi Yamaguchi, Seiichiro L. Ten-no, Haruyuki Nakano

Journal of Chemical Information and Modeling   59 ( 9 )   3770 - 3781   2019.9

Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)–Water Complexes in Aqueous Solution Reviewed

123 ( 15 )   3344 - 3354   2019.4

Synthesis of Redox-switchable 5,15-Dialkyl-10,20-diaryl-5,15-diazaporphyrins and Diversification of their N-Alkyl Groups Reviewed

Mai Mutoh, Keisuke Sudoh, Ko Furukawa, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

Asian Journal of Organic Chemistry   8 ( 3 )   352 - 355   2019.3

Synthesis and properties of redox-switchable zinc complexes of 10,15,20-triaryl-15-aza-5-oxaporphyrin Reviewed

Keisuke Sudoh, Ko Furukawa, Haruyuki Nakano, Soji Shimizu, Yoshihiro Matano

Heteroatom Chemistry   29 ( 5-6 )   e21456   2018.12

β-Functionalization of 5,15-Diazaporphyrins with Phosphorus, Oxygen, and Sulfur-Containing Substituents Reviewed

91 ( 8 )   1264 - 1266   2018.8

A computational scheme of pK values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme Reviewed

Fujiki, Ryo, Kasai, Yukako, Seno, Yuki, Matsui, Toru, Shigeta, Yasuteru, Yoshida, Norio, Nakano, Haruyuki

Physical chemistry chemical physics : PCCP   20 ( 43 )   27272 - 27279   2018.8

A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme Reviewed

Ryo Fujiki, Yukako Kasai, Yuki Seno, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano

Physical Chemistry Chemical Physics   20 ( 43 )   27272 - 27279   2018.8

Redox switchable 19 π and 18 π 5,10,20-triaryl-5,15-diazaporphyrinoid-nickel(II) complexes

22 ( 7 )   542 - 551   2018.7

Direct and Regioselective Amination of β-Unsubstituted 5,15-Diazaporphyrins with Amines: A Convenient Route to Near-Infrared-Responsive Diazaporphyrin Sensitizers Reviewed

57 ( 14 )   3797 - 3800   2018.3

Direct and Regioselective Amination of β‐Unsubstituted 5,15‐Diazaporphyrins with Amines: A Convenient Route to Near‐Infrared‐Responsive Diazaporphyrin Sensitizers

130 ( 14 )   3859 - 3862   2018.3

Syntheses, Properties, and Catalytic Activities of Metal(II) Complexes and Free Bases of Redox-Switchable 20π, 19π, and 18π 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids Reviewed

23 ( 64 )   16364 - 16373   2017.11

Solvatochromism and preferential solvation of Brooker's merocyanine in water-methanol mixtures Reviewed

Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, Haruyuki Nakano

Journal of Computational Chemistry   38 ( 28 )   2411 - 2419   2017.10

Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study Reviewed

Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Haruyuki Nakano, Saree Phongphanphanee

Chemical Physics Letters   684   117 - 125   2017.9

Back Cover: Unsymmetrically Substituted Donor-π-Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties (ChemPlusChem 5/2017) Reviewed

82 ( 5 )   695 - 704   2017.5

Unsymmetrically Substituted Donor-π-Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties Reviewed

82 ( 5 )   695 - 704   2017.5

Nitrogen-Bridged Metallodiazaporphyrin Dimers: Synergistic Effects of Nitrogen Bridges and meso -Nitrogen Atoms on Structure and Properties Reviewed

Masahiro Kawamata, Takuma Sugai, Mao Minoura, Yasuhisa Maruyama, Ko Furukawa, Cole Holstrom, Victor N. Nemykin, Haruyuki Nakano, Yoshihiro Matano

Chemistry - An Asian Journal   12 ( 7 )   816 - 821   2017.4

The ion dependence of carbohydrate binding of CBM36: An MD and 3D-RISM study Reviewed

Tanimoto, S., Higashi, M., Yoshida, N., Nakano, H.

Journal of Physics Condensed Matter   28 ( 34 )   344005 - 344005   2016.9

Theoretical analysis of complex formation of p-carboxybenzeneboronic acid with a monosaccharide Reviewed

Seno, Y., Yoshida, N., Nakano, H.

Journal of Molecular Liquids   217   93 - 98   2016.5

Redox-switchable 20π-, 19π-, and 18π-electron 5,10,15,20-tetraaryl-5,15-diazaporphyrinoid nickel(II) complexes Reviewed

55 ( 6 )   2235 - 2238   2016.2

Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine Reviewed

Tanaka, Y., Yoshida, N., Nakano, H.

Journal of Computational Chemistry   36 ( 22 )   1655 - 1663   2015.8

Comparison of electronic effects of β-aryl substituents on optical and electrochemical properties of 5,15-diazaporphyrin π-systems Reviewed

19 ( 06 )   775 - 785   2015.6

Synthesis and Photophysical Properties of Two Diazaporphyrin–Porphyrin Hetero Dimers in Polar and Non-Polar Solutions Reviewed

119 ( 24 )   7328 - 7337   2015.6

Theoretical analysis of co-solvent effect on the proton transfer reaction of glycine in a water-acetonitrile mixture Reviewed

Kasai, Y., Yoshida, N., Nakano, H.

Journal of Chemical Physics   142 ( 20 )   204103 - 204103   2015.5

Correction: 9,9′-Anthryl-anthroxyl radicals: strategic stabilization of highly reactive phenoxyl radicals

51 ( 24 )   5124 - 5124   2015.3

液体の積分方程式を用いたタンパク質中アミノ酸のpKa予測手法の開発

笠井, 友佳子, 吉田, 紀生, 松井, 亨, 重田, 育照, 中野, 晴之

日本物理学会講演概要集   70 ( 1 )   3238 - 3238   2015.3

9,9′-Anthryl-anthroxyl radicals: Strategic stabilization of highly reactive phenoxyl radicals

51 ( 31 )   6734 - 6737   2015.2

Optical, electrochemical, and magnetic properties of pyrrole- and thiophene-bridged 5,15-diazaporphyrin dimers Reviewed

Omomo, S., Maruyama, Y., Furukawa, K., Furuyama, T., Nakano, H., Kobayashi, N., Matano, Y.

Chemistry (Weinheim an der Bergstrasse, Germany)   21 ( 5 )   2003 - 2010   2015.1

Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in aqueous NaCl solution

Kasai, Y., Yoshida, N., Nakano, H.

Journal of Molecular Liquids   200 ( PA )   32 - 37   2014.12

N,S,P-hybrid donor-π-acceptor organic dyes for dye-sensitized solar cell: Synthesis, optical properties, and photovoltaic performances

25 ( 6 )   533 - 547   2014.11

Covalently linked 5,15-diazaporphyrin dimers: Promising scaffolds for a highly conjugated azaporphyrin π system

20 ( 12 )   3342 - 3349   2014.3

Synthesis and photoreactivity of α-diketone-type precursors of acenes and their use in organic-device fabrication

18   50 - 70   2014.3

Solvent effect on excited states of merocyanines: A theoretical study using the RISM-SCF method

Tanaka, Y., Yoshida, N., Nakano, H.

Chemical Physics Letters   583   69 - 73   2013.9

Three-dimensional reference interaction site model self-consistent field study of the electronic structure of [Cr(H<inf>2</inf>O)<inf>6</inf>] ³⁺ in aqueous solution

Fujishige, S., Kawashima, Y., Yoshida, N., Nakano, H.

Journal of Physical Chemistry A   117 ( 34 )   8314 - 8322   2013.8

Free base and metal complexes of 5,15-diaza-10,20-dimesitylporphyrins: Synthesis, structures, optical and electrochemical properties, and aromaticities

Matano, Y., Shibano, T., Nakano, H., Kimura, Y., Imahori, H.

Inorganic Chemistry   51 ( 23 )   12879 - 12890   2012.12

Retro-Diels-Alder approach to the synthesis of π-expanded azuliporphyrins and their porphyrinoid aromaticity

18 ( 40 )   12854 - 12863   2012.10

Nickel(II) and copper(II) complexes of β-unsubstituted 5,15-diazaporphyrins and pyridazine-fused diazacorrinoids: Metal-template syntheses and peripheral functionalizations

18 ( 20 )   6208 - 6216   2012.5

Solvent effect on the fluorescence spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study

Kawashima, Y., Yamamoto, S., Sakata, T., Nakano, H., Nishiyama, K., Akiyama, R.

Journal of the Physical Society of Japan   81 ( SUPPL. A )   SA024 - SA024   2012.1

A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: Implementation for electronic excited states Reviewed

Kawashima, Y., Nakano, H., Jung, J., Ten-Nod, S.

Physical Chemistry Chemical Physics   13 ( 24 )   11731 - 11738   2011.5

Parallel implementation of the four-component relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions Reviewed

Ebisuzaki, R., Watanabe, Y., Kawashima, Y., Nakano, H.

Journal of Chemical Theory and Computation   7 ( 4 )   998 - 1005   2011.4

Identification of geometrical isomers using vibrational circular dichroism spectroscopy: A series of mixed-ligand complexes of diamagnetic Co(III) ions

Sato, H., Uno, H., Nakano, H.

Dalton Transactions   40 ( 6 )   1332 - 1337   2011.1

Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study

Sakata, T., Kawashima, Y., Nakano, H.

Journal of Chemical Physics   134 ( 1 )   014501 - 014501   2011.1

Low-lying excited states of C120 and C151: A multireference perturbation theory study Reviewed

Sakata, T., Kawashima, Y., Nakano, H.

Journal of Physical Chemistry A   114 ( 47 )   12363 - 12368   2010.12

Effect of removing the no-virtual pair approximation on the correlation energy of the He isoelectronic sequence. II. Point nuclear charge model Reviewed

Watanabe, Y., Nakano, H., Tatewaki, H.

Journal of Chemical Physics   132 ( 12 )   124105 - 124105   2010.3

Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory Reviewed

Moriyama, H., Watanabe, Y., Nakano, H., Yamamoto, S., Tatewaki, H.

Journal of Chemical Physics   132 ( 12 )   124310 - 124310   2010.3

Synthesis and Reactions of Phosphaporphyrins: Reconstruction of π-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom

75 ( 2 )   375 - 389   2010.1

Valence-bond description of chemical reactions on Born-Oppenheimer molecular dynamics trajectories Reviewed

Noguchi, N., Nakano, H.

Journal of Chemical Physics   130 ( 15 )   154309 - 154309   2009.4

Low-lying excited states of 7-aminocoumarin derivatives: A theoretical study Reviewed

Sakata, T., Kawashima, Y., Nakano, H.

International Journal of Quantum Chemistry   109 ( 9 )   1940 - 1949   2009.3

Molecular spinors suitable for four-component relativistic correlation calculations: Studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory Reviewed

Moriyama, H., Tatewaki, H., Watanabe, Y., Nakano, H.

International Journal of Quantum Chemistry   109 ( 9 )   1898 - 1904   2009.2

Redox-Coupled Complexation of 23-Phospha-21-thiaporphyrin with Group 10 Metals: A Convenient Access to Stable Core-Modified Isophlorin−Metal Complexes Reviewed

130 ( 49 )   16446 - 16447   2008.11

Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory

Tatewaki, H., Yamamoto, S., Watanabe, Y., Nakano, H.

Journal of Chemical Physics   128 ( 21 )   214901 - 214901   2008.6

Electronic structure of LaF+ and LaF from frozen-core four-component Relativistic multiconfigurational quasidegenerate perturbation theory

Moriyama, H., Watanabe, Y., Nakano, H., Tatewaki, H.

Journal of Physical Chemistry A   112 ( 12 )   2683 - 2692   2008.3

Monophosohaporphyrins: Oxidative π-Extension at the Peripherally-Fused Carbocycle of the Phosphaporphyrin Ring Reviewed

10 ( 4 )   553 - 556   2008.2

Study on Chemical Reactivity Control of Liquid Sodium: Development of Nano-Fluid and Its Property and Applicability to FBR Plant Reviewed

Jun-Ichi Saito, Kuniaki Ara, Ken-Ichiro Sugiyama, Hiroshi Kitagawa, Haruyuki Nakano, Kan Ogata, Naoki Yoshioka

Volume 1: Plant Operations, Maintenance, Installations and Life Cycle; Component Reliability and Materials Issues; Advanced Applications of Nuclear Technology; Codes, Standards, Licensing and Regulatory Issues   1   559 - 563   2008.1

Synthesis and aggregation behavior of meso-sulfinylporphyrins: Evaluation of S-chirality effects on the self-organization to S-oxo-tethered cofacial porphyrin dimers Reviewed

Matano, Y., Shinokura, T., Matsumoto, K., Imahori, H., Nakano, H.

Chemistry - An Asian Journal   2 ( 11 )   1417 - 1429   2007.11

Remarkable suppression of the excited-state double-proton transfer in the 7-azaindole dimer due to substitution of the dimethylamino group studied by electronic spectroscopy in the gas phase Reviewed

Zhang, X., Komoto, Y., Sakota, K., Masayuki, N., Shinmyozu, T., Nanbu, S., Nakano, H., Sekiya, H.

Chemical Physics Letters   443 ( 4-6 )   194 - 198   2007.8

Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions Reviewed

Ebisuzaki, R., Watanabe, Y., Nakano, H.

Chemical Physics Letters   442 ( 1-3 )   164 - 169   2007.7

Heavy mass effect on excited-state double-proton transfer in the 7-azaindole dimer by Cl substitution

Zhang, X., Komoto, Y., Sakota, K., Nakagaki, M., Nakano, H., Shinmyozu, T., Sekiya, H.

Chemical Physics Letters   441 ( 4-6 )   176 - 180   2007.6

Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence

Watanabe, Y., Nakano, H., Tatewaki, H.

Journal of Chemical Physics   126 ( 17 )   174105 - 174105   2007.5

Synthesis of a phosphorus-containing hybrid porphyrin Reviewed

Matano, Y., Nakabuchi, T., Miyajima, T., Imahori, H., Nakano, H.

Organic Letters   8 ( 25 )   5713 - 5716   2006.12

A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations Reviewed

Nakagaki, M., Nishi, E., Sakota, K., Nakano, H., Sekiya, H.

Chemical Physics   328 ( 1-3 )   190 - 196   2006.9

A study of the ground state of manganese dimer using quasidegenerate perturbation theory Reviewed

Yamamoto, S., Tatewaki, H., Moriyama, H., Nakano, H.

Journal of Chemical Physics   124 ( 12 )   124302 - 124302   2006.3

Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions Reviewed

Miyajima, M., Watanabe, Y., Nakano, H.

Journal of Chemical Physics   124 ( 4 )   044101 - 044101   2006.1

Internal rotation of methyl group in 2-and 1-methylanthracene studied by electronic spectroscopy and DFT calculations Reviewed

Nakagaki, M., Nishi, E., Sakota, K., Nishi, K., Nakano, H., Sekiya, H.

Chemical Physics   316 ( 1-3 )   178 - 184   2005.9

Recent advances in ab initio, density functional theory, and relativistic electronic structure theory Reviewed

Nakano, H., Nakajima, T., Tsuneda, T., Hirao, K.

Theory and Applications of Computational Chemistry   507 - 557   2005.1

The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method Reviewed

400 ( 4-6 )   425 - 429   2004.12

Diverse structures and remarkable oxidizing ability of triarylbismuthane oxides. Comparative study on the structure and reactivity of a series of triarylpnictogen oxides Reviewed

Matano, Y., Nomura, H., Hisanaga, T., Nakano, H., Shiro, M., Imahori, H.

Organometallics   23 ( 23 )   5471 - 5480   2004.11

Selective catalytic reduction of nitric oxide by ammonia: The activation mechanism Reviewed

Kobayashi, Y., Tajima, N., Nakano, H., Hirao, K.

Journal of Physical Chemistry B   108 ( 33 )   12264 - 12266   2004.8

The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions Reviewed

Kurashige, Y., Nakano, H., Hirao, K.

Journal of Physical Chemistry A   108 ( 15 )   3064 - 3067   2004.4

A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals Reviewed

Sorakubo, K., Yanai, T., Nakayama, K., Kamiya, M., Nakano, H., Hirao, K.

Theoretical Chemistry Accounts   110 ( 5 )   328 - 337   2003.12

Maximum radius of convergence perturbation theory: Test calculations on Be, Ne, H<inf>2</inf> and HF Reviewed

Yokoyama, K., Nakano, H., Hirao, K., Finley, J.P.

Theoretical Chemistry Accounts   110 ( 3 )   185 - 189   2003.10

Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems Reviewed

Witek, H.A., Nakano, H., Hirao, K.

Journal of Computational Chemistry   24 ( 12 )   1390 - 1400   2003.9

Templating effects on the mineralization of layered inorganic compounds: (1) Density functional calculations of the formation of single-layered magnesium hydroxide as a brucite model Reviewed

Sato, H., Morita, A., Ono, K., Nakano, H., Wakabayashi, N., Yamagishi, A.

Langmuir   19 ( 17 )   7120 - 7126   2003.8

Recent Advances in Multireference-Based Perturbation Theory

Nakano, Haruyuki, Hirao, Kimihiko

Bulletin of the Korean Chemical Society   24 ( 6 )   812 - 816   2003.6

Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects Reviewed

Witek, H.A., Nakano, H., Hirao, K.

Journal of Chemical Physics   118 ( 18 )   8197 - 8206   2003.5

Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions Reviewed

Nakano, H., Uchiyama, R., Hirao, K.

Journal of Computational Chemistry   23 ( 12 )   1166 - 1175   2002.9

Complete active space valence bond (CASVB) method and its application to chemical reactions Reviewed

Nakano, H., Sorakubo, K., Nakayama, K., Hirao, K.

Theoretical and Computational Chemistry   10   55 - 77   2002.2

Synthesis, structure, and reactions of (acylimino)triaryl-λ⁵-bismuthanes: First comparative study of the (acylimino)pnictorane series Reviewed

123 ( 44 )   10954 - 10965   2001.11

Research activities of the theoretical chemistry group at the University of Tokyo Reviewed

Nakano, H., Nakajima, T., Tsuneda, T., Hirao, K.

Journal of Molecular Structure: THEOCHEM   573 ( 1-3 )   91 - 128   2001.10

Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies Reviewed

336 ( 5-6 )   529 - 535   2001.3

Stability of multiply charged anions of lanthanide hexafluorides LnF6/2- and LnF6/3- (Ln = Ce to Lu) Reviewed

Takeda, K., Tsuchiya, T., Nakano, H., Taketsugu, T., Hirao, K.

Journal of Molecular Structure: THEOCHEM   537 ( 1 )   107 - 115   2001.3

Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions Reviewed

Nakano, H., Nakatani, J., Hirao, K.

Journal of Chemical Physics   114 ( 3 )   1133 - 1141   2001.1

On the performance of diagrammatic complete active space perturbation theory Reviewed

Choe, Y.-K., Finley, J.P., Nakano, H., Hirao, K.

Journal of Chemical Physics   113 ( 18 )   7773 - 7778   2000.11

New Algorithm for Electron Repulsion Integrals Oriented to the General Contraction Scheme Reviewed

Yanai, T., Ishida, K., Nakano, H., Hirao, K.

International Journal of Quantum Chemistry   76 ( 3 )   396 - 406   2000.1

A quasi-complete active space self-consistent field method Reviewed

Nakano, H., Hirao, K.

Chemical Physics Letters   317 ( 1-2 )   90 - 96   2000.1

Theoretical study of the valence π → π* excited states of polyacenes: Anthracene and naphthacene Reviewed

102 ( 1-6 )   49 - 64   1999.6

Complete active space valence bond method applied to chemical reactions Reviewed

Nakano, H., Nakayama, K., Hirao, K.

Journal of Molecular Structure: THEOCHEM   461-462   55 - 69   1999.4

Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX3 (Ln = La-Lu; X = Cl, F) Reviewed

Tsuchiya, T., Taketsugu, T., Nakano, H., Hirao, K.

Journal of Molecular Structure: THEOCHEM   461-462   203 - 222   1999.4

Fluorescence and photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings Reviewed

Tsurutani, Y., MacHida, S., Horie, K., Yukio Kawashima, Nakano, H., Hirao, K.

Journal of Photochemistry and Photobiology A: Chemistry   122 ( 3 )   161 - 168   1999.3

Theoretical Study of the Q and B Bands of Free-Base, Magnesium, and Zinc Porphyrins, and Their Derivatives

Tomohiro Hashimoto, Yoong-Kee Choe, Haruyuki Nakano, Kimihiko Hirao

The Journal of Physical Chemistry A   103 ( 12 )   1894 - 1904   1999.3

A study of FeCO+ with correlated wavefunctions

Kurt R. Glaesemann, Mark S. Gordon, Haruyuki Nakano

Physical Chemistry Chemical Physics   1 ( 6 )   967 - 975   1999.1

Theoretical study of the π → π* excited states of linear polyenes: The energy gap between 1¹B<inf>u</inf>⁺ and 2¹A<inf>g</inf>^- states and their character Reviewed

66 ( 2 )   157 - 175   1998.10

Theoretical study of the electronic ground state of iron(II) porphine Reviewed

Choe, Y.-K., Hashimoto, T., Nakano, H., Hirao, K.

Chemical Physics Letters   295 ( 4 )   380 - 388   1998.10

Theoretical study of valence and Rydberg excited states of benzene revisited Reviewed

Hashimoto, T., Nakano, H., Hirao, K.

Journal of Molecular Structure: THEOCHEM   451 ( 1-2 )   25 - 33   1998.9

Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT) Reviewed

Nakano, H., Hirao, K., Gordon, M.S.

Journal of Chemical Physics   108 ( 14 )   5660 - 5669   1998.4

A complete active space valence bond method with nonorthogonal orbitale Reviewed

Hirao, K., Nakano, H., Nakayama, K.

Journal of Chemical Physics   107 ( 23 )   9966 - 9974   1997.12

Ring opening of silacyclobutane Reviewed

Gordon, M.S., Barton, T.J., Nakano, H.

Journal of the American Chemical Society   119 ( 49 )   11966 - 11973   1997.12

Theoretical study of the π → π * excited states of linear polyene radical cations and dications Reviewed

267 ( 1-2 )   82 - 90   1997.3

Transition state barrier height for the reaction H<inf>2</inf>CO→H<inf>2</inf>+CO studied by multireference Møller-Plesset perturbation theory Reviewed

106 ( 12 )   4912 - 4917   1997.3

A complete active space valence bond (CASVB) method Reviewed

Hirao, K., Nakano, H., Nakayama, K., Dupuis, M.

Journal of Chemical Physics   105 ( 20 )   9227 - 9239   1996.11

Theoretical study of the valence π→π* excited states of polyacenes: Benzene and naphthalene Reviewed

104 ( 16 )   6244 - 6258   1996.4

Theoretical study of the excitation spectra of five-membered ring compounds: Cyclopentadiene, furan, and pyrrole Reviewed

Nakano, H., Tsuneda, T., Hashimoto, T., Hirao, K.

Journal of Chemical Physics   104 ( 6 )   2312 - 2320   1996.2

Study of low-lying electronic states of ozone by multireference Møller-Plesset perturbation method

103 ( 15 )   6520 - 6528   1995.10

Multireference Møller-Plesset perturbation treatment for valence and Rydberg excited states of benzene Reviewed

235 ( 5-6 )   430 - 435   1995.3

Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions

Nakano, H.

The Journal of Chemical Physics   99 ( 10 )   7983 - 7992   1993.11

Convergence property of multireference many-body perturbation theory analyzed by the use of a norm of effective Hamiltonian Reviewed

Nakano, H., Obara, S.

Theoretica Chimica Acta   86 ( 5 )   369 - 377   1993.10

MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning Reviewed

Nakano, H.

Chemical Physics Letters   207 ( 4-6 )   372 - 378   1993.5

Efficient and stable method of searching for optimum structures of molecules containing cyclic parts Reviewed

Nakano, H., Nakajima, T., Obara, S.

Chemical Physics Letters   177 ( 4-5 )   458 - 462   1991.3

Recent advances in ab initio, density functional theory, and relativistic electronic structure theory

Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao

Elsevier  2005.12 

Theory and Applications of Computational Chemistry: The First 40 Years

H. Nakano, T. Nakajima, T. Tsuneda, K. Hirao（ Role： Joint author）

Elsevier, Amsterdam  2005.12 

応用数学ハンドブック

中野晴之、他多数（ Role： Joint author）

丸善，東京  2005.3 

Valence Bond Theory

H. Nakano, K. Sorakubo, K. Nakayama, and K. Hirao（ Role： Joint author）

Elsevier, Amsterdam  2001.1 

Computational Chemistry

K. Hirao, K. Nakayama, T. Nakajima, and H. Nakano（ Role： Joint author）

World Scientific, Singapore  1999.1 

Recent Advances in Computational Chemistry

H. Nakano, N. Otsuka, and K. Hirao（ Role： Joint author）

World Scientific, Singapore  1999.1 

Trends in Chem. Phys.

H. Nakano, M. Yamanishi, and K. Hirao（ Role： Joint author）

Poojapura, Trivandrum  1997.12 

New implementation of quasidegenerate perturbation theory with general multiconfiguration reference functions (GMC-QDPT) International conference

H. Nakano

Practicing Chemistry with Theoretical Tools  2007.1 

第三周期典型元素を含む核置換ポルフィリンの構造と物性に関する研究

Grant number：20038039  2008 - 2009

科学研究費助成事業  特定領域研究

第三周期典型元素を含む核置換ポルフィリンの構造と物性に関する研究

Grant number：20038039  2008 - 2009

科学研究費助成事業  特定領域研究(A)特定領域研究(B)

生体系の高精度計算に適した階層的量子化学計算システムの構築 International coauthorship

2005.10 - 2011.3

日本 

生体系の高精度計算に適した階層的量子化学計算システムの構築

2005 - 2010

CREST

大規模分子系の精密電子状態理論の開発とインターフェース系への応用

Grant number：1535007  2003 - 2005

日本学術振興会  科学研究費助成事業  基盤研究(B)

リアル系のシミュレーションとダイナミクス

Grant number：14002004  2002 - 2005

日本学術振興会  科学研究費助成事業  特別推進研究

量子化学Ⅲ

2023.4 - 2023.9   First semester

化学情報処理概論

2022.10 - 2023.3   Second semester

量子化学Ⅱ

2022.10 - 2023.3   Second semester

量子化学Ⅲ

2022.4 - 2022.9   First semester

化学情報処理概論

2021.10 - 2022.3   Second semester

構造化学特論ⅢA

2021.10 - 2021.12   Fall quarter

Advanced Structural Chemistry ⅢA

2021.10 - 2021.12   Fall quarter

量子化学Ⅲ

2021.4 - 2021.9   First semester

化学情報処理概論

2020.10 - 2021.3   Second semester

量子化学Ⅲ

2020.4 - 2020.9   First semester

化学情報処理概論

2019.10 - 2020.3   Second semester

構造化学特論Ⅲ

2019.10 - 2020.3   Second semester

量子化学Ⅲ

2019.4 - 2019.9   First semester

化学特別講義Ⅱ

2018.4 - 2019.3   Full year

量子化学Ⅲ

2018.4 - 2018.9   First semester

化学情報処理概論

2017.10 - 2018.3   Second semester

構造化学特論Ⅲ

2017.10 - 2018.3   Second semester

化学数学

2016.4 - 2016.9   First semester

量子化学Ⅲ

2016.4 - 2016.9   First semester

化学情報処理概論

2015.10 - 2016.3   Second semester

構造化学特論Ⅲ

2015.10 - 2016.3   Second semester

量子化学II

2015.4 - 2015.9   First semester

化学情報処理概論

2014.10 - 2015.3   Second semester

化学数学

2014.10 - 2015.3   Second semester

量子化学II

2014.4 - 2014.9   First semester

構造化学特論III

2013.10 - 2014.3   Second semester

基礎化学結合論

2013.4 - 2013.9   First semester

量子化学II

2013.4 - 2013.9   First semester

化学情報処理概論

2012.10 - 2013.3   Second semester

基礎化学結合論

2012.4 - 2012.9   First semester

量子化学II

2012.4 - 2012.9   First semester

構造化学特論III

2011.10 - 2012.3   Second semester

化学数学

2011.10 - 2012.3   Second semester

コアセミナー

2011.4 - 2011.9   First semester

基礎化学結合論

2011.4 - 2011.9   First semester

量子化学II

2011.4 - 2011.9   First semester

化学情報処理概論

2010.10 - 2011.3   Second semester

量子化学II

2010.4 - 2010.9   First semester

基礎化学結合論

2010.4 - 2010.9   First semester

物理化学系特論III

2009.10 - 2010.3   Second semester

基礎化学結合論

2009.4 - 2009.9   First semester

最先端化学

2009.4 - 2009.9   First semester

量子化学II

2009.4 - 2009.9   First semester

化学情報処理概論

2008.10 - 2009.3   Second semester

コアセミナー

2008.4 - 2008.9   First semester

量子化学II

2008.4 - 2008.9   First semester

物理化学系特論III

2007.10 - 2008.3   Second semester

化学数学

2007.10 - 2008.3   Second semester

量子化学II

2007.4 - 2007.9   First semester

最先端化学

2007.4 - 2007.9   First semester

化学数学

2006.10 - 2007.3   Second semester

化学情報処理概論

2006.10 - 2007.3   Second semester

量子化学II

2006.4 - 2006.9   First semester

コアセミナー

2006.4 - 2006.9   First semester

化学情報処理概論

2005.10 - 2006.3   Second semester

物理化学系特論III

2005.10 - 2006.3   Second semester

物理化学系特論III

2005.10 - 2006.3   Second semester

量子化学II

2005.4 - 2005.9   First semester

最先端化学

2005.4 - 2005.9   First semester

量子化学II

2004.4 - 2004.9   First semester

基礎化学結合論

2003.10 - 2004.3   Second semester

物理化学系特論III

2003.10 - 2004.3   Second semester

量子化学ＩＩ

2003.4 - 2003.9   First semester

2010.3   Role：Participation   Title：理学研究院ＦＤ・ＨＤ

Organizer：[Undergraduate school/graduate school/graduate faculty]

2009.3   Role：Moderator   Title：化学部門ＦＤ・ＨＤ

Organizer：Undergraduate school department

2008.3   Role：Participation   Title：化学部門ＦＤ・ＨＤ

Organizer：Undergraduate school department

2007.3   Role：Participation   Title：化学部門ＦＤ・ＨＤ

Organizer：Undergraduate school department

2006.3   Role：Planning   Title：化学部門ＦＤ・ＨＤ

Organizer：Undergraduate school department

2005.3   Role：Participation   Title：化学部門ＦＤ・ＨＤ

Organizer：Undergraduate school department

2004.3   Role：Participation   Title：化学部門ＦＤ・ＨＤ

Organizer：Undergraduate school department

2003.4   Role：Participation   Title：不明

Organizer：University-wide

2006  Class Teacher 

2005  Class Teacher 

2004  Class Teacher 

2003  Class Teacher