ORIGINAL ARTICLES

58)Color tuning in human cone visual pigments: the role of the protein environment, J. Hasegawa, K. Fujimoto, and H. Nakatsuji, Progress in Theoretical Physics and Chemistry, in press.

57)Excitation Energy Transfer in GFP-X-CFP Model Peptides (X=amino acids): direct vs. through-bridge energy transfers, T. Kawatsu and J. Hasegawa, Intern. J. Quantum. Chem., in press.
DOI: 10.1002/qua.24027

56)Chronological Change from Face-On to Edge-On Ordering of Zinc Tetraphenylporphyrin at Phenyloctane-HOPG Interface T. Sakano, J. Hasegawa, K. Higashiguchi, and K. Matsuda, Chem. Asian J. 7(2), 394-399 (2012).
DOI: 10.1002/asia.201100587

55)Kinetic investigation on carbamate formation from the reaction of carbon dioxide with amino acids in homogeneous aqueous solution, Y. Yamamoto, J. Hasegawa, and Y. Ito, J. Phys. Org. Chem., 25(3), 239-247 (2012).
DOI: 10.1002/poc.1900

54)Theoretical study of the excited states and the redox potentials of unusually distorted β-trifluoromethylporphycene J. Hasegawa and K. Matsuda, Theoret. Chem. Acc. 130(2-3), 175-185 (2011).
DOI: 10.1007/s00214-011-0950-8

53)Bridge-Mediated Excitation Energy Transfer Pathways through Protein Media: a Slater Determinant-Based Electronic Coupling Calculation Combined with Localized Molecular Orbitals, T. Kawatsu, K. Matsuda, and J. Hasegawa, J. Phys. Chem. A 115(39), 10814-10822. (2011).
DOI: 10.1021/jp2068792

52)Theoretical Study of the Excited States of the Photosynthetic Reaction Center in Photosystem II: Electronic Structure, Interactions, and Their Origin, Y. Kitagawa, K. Matsuda, and J. Hasegawa, Biophys. Chem. 159(2-3), 227-236 (2011).
DOI: 10.1016/j.bpc.2011.06.011

51)Chemical-intuition based LMO transformation simplifies excited-state wave functions of peptides, J. Hasegawa, T. Kawatsu, K. Toyoya, and K. Matsuda, Chem. Phys. Letters, 508(1-3), 171-176 (2011).
DOI: 10.1016/j.cplett.2011.04.028

50)Theoretical Study of the Opsin Shift of Deprotonated Retinal Schiff Base in the M state of Bacteriorhodopsin, K. Fujimoto, K. Asai, and J. Hasegawa, Phys. Chem. Chem. Phys. 12(40), 13107-13116 (2010).
DOI: 10.1039/C0CP00361A

49)Theoretical Investigation on the Origin of the CD Signal Reversal for the Closed-ring Isomer of Diarylethene with Peripherical pi-Conjugated Substituents, T. Hirose, J.-y. Hasegawa, and K. Matsuda, Chem. Lett. 39(5), 516-517 (2010).
DOI: 10.1246/cl.2010.516

48)Excited States of Fluorescent Proteins, mKO and DsRed: Chromophore-protein Electrostatic Interaction Behind the Color Variations, J. Hasegawa, T. Ise, K. Fujimoto, A. Kikuchi, E. Fukumura, A. Miyawaki, and Y. Shiro, J. Phys. Chem. B, 114(8), 2971-2979 (2010).
DOI: 10.1021/jp9099573

47)Generalizing the bra state in the symmetry-adapted cluster singles and doubles method and the second-order perturbation correction, J. Hasegawa, A. Obata, and K. Matsuda, Chem. Phys. Letters, 486(1-3), 84-88 (2010).
DOI: 10.1016/j.cplett.2009.12.080

46)Circular Dichroism and Absorption Spectroscopy for Three-membered Ring Compounds Using Symmetry-adapted Cluster-Configuration Interaction (SAC-CI) Method, T. Miyahara, J. Hasegawa, and H. Nakatsuji, Bull. Chem. Soc. Jpn. 82(10), 1215-1226 (2009).
DOI: 10.1246/bcsj.82.1215

45)Color tuning mechanism in human red, green, and blue cone visual pigments: SAC-CI theoretical study, K. Fujimoto, J. Hasegawa, and H. Nakatsuji, Bull. Chem. Soc. Jpn. 82(9), 1140-1148 (2009).
DOI: 10.1246/bcsj.82.1140

44)Charge-polarized coordination space for H₂ adsorption, J. Hasegawa, M. Higuchi, Y. Hijikata, and S. Kitagawa, Chem. Mater. 21(9), 1829-1833 (2009).
DOI: 10.1021/cm802566z

43)Artificial Color Tuning of Firefly Luminescence: Theoretical Mutation by Tuning Electrostatic Interactions between Protein and Luciferin, N. Nakatani, J. Hasegawa, and H. Nakatsuji, Chem. Phys. Letters, 469(1-3), 191-194 (2009).
DOI: 10.1016/j.cplett.2008.12.062

42)A multi-core QM/MM approach for the geometry optimization of chromophore aggregate in proteins, Y. Kiyota, J. Hasegawa, K. Fujimoto, B. Swerts, and H. Nakatsuji, J. Comp. Chem. 30(8), 1351-1359 (2009).
DOI: 10.1002/jcc.21156

41)Photocyclization of 2,4,6-Triethylbenzophenones in the Solid State, Y. Ito, H. Takahashi, J. Hasegawa, and N .J. Turro, Tetrahedron, 65(3), 677-689 (2009).
DOI: 10.1016/j.tet.2008.10.105

40)Spectral Tuning Mechanism in Photofunctional Proteins: A SAC-CI Theoretical Study, J. Hasegawa, K. Fujimoto, N. Nakatani, H. Nakatsuji, Frontiers of Computational Science 2008, Ed., by Y. Kaneda, M. Sasai, and K. Tachibana, pp. 1-8, (2008).

39)Origin of color tuning in human red, green, and blue cone visual pigments: SAC-CI and QM/MM study, K. Fujimoto, J. Hasegawa, and H. Nakatsuji, Chem. Phys. Letters, 462(4-6), 318-320 (2008).
DOI: 10.1016/j.cplett.2008.07.111

38)Red Light in Chemiluminescence and Yellow-green Light in Bioluminescence: Color-tuning Mechanism of Firefly, Photinus pyralis, studied by the SAC-CI method, Naoki Nakatani, Jun-ya Hasegawa, Hiroshi Nakatsuji, J. Am. Chem. Soc. 129(28), 8756-8765 (2007).
DOI: 10.1021/ja0611691

37)Excited States of GFP Chromophore and Active Site Studied by the SAC-CI method: Effect of Protein-environment and Mutations, J. Hasegawa, K. Fujimoto, B. Swerts, T. Miyahara, and H. Nakatsuji, J. Comp. Chem. 28(15), 2443-2452 (2007).
DOI: 10.1002/jcc.20667

36)SAC-CI Theoretical Study on the Excited States of Lumiflavin: Structure, Excitation Spectrum, and Solvation Effect, J. Hasegawa, S. Bureekaew, and H. Nakatsuji, J. Photochem. Photobiology A: Chemistry 189(2-3), 205-210 (2007).
DOI: 10.1016/j.jphotochem.2007.01.033

35)Excited and ionized states of ozone studied by the MEG (multi-exponentially generated) / EX(excited)-MEG method, Y. Ohtsuka, J. Hasegawa, and H. Nakatsuji, Chem. Phys. 332(2-3), 262-270 (2007).
DOI: 10.1016/j.chemphys.2006.12.008

34)Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins, K. Fujimoto, S. Hayashi, J. Hasegawa, and H. Nakatsuji, J. Chem. Theory Comput. 3(2), 605-618 (2007).
DOI: 10.1021/ct6002687

33)On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study, K. Fujimoto, J. Hasegawa, S. Hayashi, and H. Nakatsuji, Chem. Phys. Lett. 432(1-3), 252-256 (2006).
DOI: 10.1016/j.cplett.2006.10.011

32)On the O₂ binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes, H. Nakashima, J. Hasegawa, H. Nakatsuji, J. Comp. Chem. 27(12), 1363-1372 (2006).
DOI: 10.1002/jcc.20447

31)Electronic Circular Dichroism Spectrum of Uridine Studied by the SAC-CI method, S. Bureekaew, J. Hasegawa, H. Nakatsuji, Chem. Phys. Lett. 425(4-6), 367-371 (2006).
DOI: 10.1016/j.cplett.2006.03.102

30)On the reversible O₂ binding of the Fe-porphyrin complex, H. Nakashima, J. Hasegawa, and H. Nakatsuji, J. Comp. Chem. 27(4), 426-433 (2006).
DOI: 10.1002/jcc.20339

29)Mechanism of Color-Tuning in Retinal Proteins: SAC-CI and QM/MM Study, K. Fujimoto, J. Hasegawa, S. Hayashi, S. Kato, H. Nakatsuji, Chem. Phys. Lett. 414(1-3), 239-242 (2005).
DOI: 10.1016/j.cplett.2005.04.119

28)Generalization of the Projection Space Improves the SAC-SD (symmetry-adapted cluster - singles and doubles) Method in Bond-Breaking Systems, J. Hasegawa and H. Nakatsuji, Chem. Letters. 34(10), 1356-1357 (2005).
DOI: 10.1246/cl.2005.1356

27)Excited States and Electron-transfer Mechanism in the Photosynthetic Reaction Center of Rhodobactor sphaeroides: SAC-CI Theoretical Study, J. Hasegawa and H. Nakatsuji, Chem. Letters. 34(9), 1242-1243 (2005).
DOI: 10.1246/cl.2005.1242

26)Structure of phytochromobilin in the P_r and P_fr forms: SAC-CI theoretical study, J. Hasegawa, M. Isshiki, K. Fujimoto, and H. Nakatsuji, Chem. Phys. Lett. 410(1-3), 90-93 (2005).
DOI: 10.1016/j.cplett.2005.05.040

25)Excited States of Porphyrin Isomers and Porphycene Derivatives: A SAC-CI Study, J. Hasegawa, K. Takata, T. Miyahara, S. Neya, M. J. Frisch, and H. Nakatsuji, J. Phys. Chem. A, 109(14), 3187-3200 (2005).
DOI: 10.1021/jp0403801

24)Aza-substitution Effect on the Q-band Excitations of Free-base Porphin, Chlorin, and Bacteriochlorin: SAC-CI Theoretical Study, J. Hasegawa, T. Kimura, and H. Nakatsuji, J. Por. Phtha., 9, 305 (2005).

23)Electronic Excitations of the Green Fluorescent Protein Chromophone in its Protoonation States: SAC/SAC-CI Study, A. K. Das, J. Hasegawa, T. Miyahara, M. Ehara and H. Nakatsuji, J. Comp. Chem. 24(12), 1421-1431 (2003).
DOI: 10.1002/jcc.10308

22)Energetics of the Electron Transfer from Bacteriophephytin to Ubiquinone in the Photosynthetic Reaction Center of Rhosopseudomonas Viridis: Theoretical Study, J. Hasegawa, M. Ishida, H. Nakatsuji, Z. Lu, H. Liu, and W. Yang, J. Phys. Chem. B, 107(3), 838-847 (2003).
DOI: 10.1021/jp022334b

21)Ground and Excited States of Linked and Fused Zinc Porphyrin Dimers: SAC-CI Study, T. Miyahara. H. Nakatsuji, and J. Hasegawa A. Osuka, N. Aratani, and A. Tsuda, J. Chem. Phys. 117(24), 11196-11207 (2002).
DOI: 0.1063/1.1521763

20)Density Functional Study on Geometry and Electronic Structure of Nitrile Hydratase Active Site Model, W. Nowak, Y. Ohtsuka, J. Hasegawa, H. Nakatsuji, Intern. J. Quantum. Chem. 90(3), 1174-1187 (2002).
DOI: 10.1002/qua.10332

19)Ground state structure of CuO₂: a CASPT2 study, J. Hasegawa, K. Pierloot, B. O. Roos, Chem. Phys. Lett. 335(5-6), 503-509 (2001).
DOI: 10.1016/S0009-2614(01)00091-4

18)Radical cations of perinaphthocyclopropanes. Conditions for the observation of 1,3-perinaphthadiyl radical cations, T. Bally, Z. Zhu, J. Wirtz, M. Fuelscher, J. Hasegawa, J. Chem. Soc.,Perkin Trans. 2, 2311-2138 (2000).
DOI: 10.1039/B002808H

17)SAC-CI General-R Study of the Ionization Spectrum of HCl, M. Ehara, P. Tomasello, J. Hasegawa, and H. Nakatsuji, Theor. Chem. Acc. 102(1-6), 161-164 (1999).
DOI: 10.1007/s002140050486

16)Mechanism and Unidirectionality of the Electron Transfer in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: SAC-CI Theoretical Study, J. Hasegawa and H. Nakatsuji, J. Phys. Chem. B 102 (50), 10420-10430 (1998).
DOI: 10.1021/jp982870x

15)Excited States of the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: SAC-CI Study, J. Hasegawa, K. Ohkawa, and H. Nakatsuji, J. Phys. Chem. B 102 (50), 10410-10419 (1998).
DOI: 10.1021/jp982869y

14)Excited States and Electron Transfer Mechanism in the Photosynthetic Reaction Cente of Rhodopseudomonas Viridis: SAC-CI Study, H. Nakatsuji, J. Hasegawa, and K. Ohkawa, Chem. Phys. Lett. 296(5-6), 499-504 (1998).
DOI: 10.1016/S0009-2614(98)01034-3

13)Theoretical Study on the Ionized States of Ethylene by the SAC-CI (general-R) Method, J. Hasegawa, M. Ehara, and H. Nakatsuji, Chem. Phys., 230(1), 23-30 (1998).
DOI: 10.1016/S0301-0104(98)00064-0

12)SAC-CI Study on the Excited and Ionized States of Free-Base Porphin: Rydberg Excited States and Effect of Polarization and Rydberg Functions, Y. Tokita, J. Hasegawa, and H. Nakatsuji, J. Phys. Chem. A 102(10), 1843-1849 (1998).
DOI: 10.1021/jp9731361

11)The Outer Valence Ionization Energies of Thiazyl Cyanide, P. Tomasello, J. Hasegawa, and H. Nakatsuji, Europhys. Lett. 41(6), 611-616 (1998).
DOI: 10.1209/epl/i1998-00201-y

10)Theoretical Study of the Excited States of Chlorin, Bacteriochlorin, Pheophytin a, and Chlorophyll a by the SAC/SAC-CI Method, J. Hasegawa, Y. Ozeki, K. Ohkawa, M. Hada, and H. Nakatsuji, J. Phys. Chem. B, 102 (7), 1320-1326 (1998).
DOI: 10.1021/jp972894o

9)Excited States of Free Base Phthalocyanine Studied by the SAC-CI Method, K. Toyota, J. Hasegawa, and H. Nakatsuji, J. Phys. Chem. A 101(4), 446-451 (1997).
DOI: 10.1021/jp9617635

8)Excited and Ionized States of Free Base Porphin Studied by the SAC-CI Method, H. Nakatsuji, J. Hasegawa, and M. Hada, J. Chem. Phys. 104(6), 2321-2329 (1996).
DOI: doi:10.1063/1.470927

7)Ground and Excited States of Carboxyheme: A SAC/SAC-CI Study, H. Nakatsuji, Y. Tokita, J. Hasegawa, M. Hada, Chem. Phys. Lett. 256(1-2), 220-228 (1996).
DOI: 10.1016/0009-2614(96)00386-7

6)SAC-CI Study of the Excited States of Free Base Tetrazaporphin, K. Toyota, J. Hasegawa, and H. Nakatsuji, Chem. Phys. Lett. 250(5-6), 437-442 (1996).
DOI: 10.1016/0009-2614(96)00043-7

5)Ground and Excited States of Mg Porphin Studied by the SAC/SAC-CI Method, J. Hasegawa, M. Hada, M. Nonoguchi, and H. Nakatsuji, Chem. Phys. Lett. 250(2), 159-164 (1996).
DOI: 10.1016/0009-2614(95)01406-3

4)Ground and Excited States of Oxyheme: SAC/SAC-CI Study, H. Nakatsuji, J. Hasegawa, H. Ueda, and M. Hada, Chem. Phys. Lett. 250(3-4), 379-386 (1996).
DOI: 10.1016/0009-2614(96)00033-4

3)Theoretical Study on the Electronic Spectrum of TcO₄^-, J. Hasegawa, K. Toyota, M. Hada, H Nakai and H. Nakatsuji, Theoret. Chim. Acta, 92(6), 351-359 (1995).
DOI: 10.1007/BF01114849

2)Chiral amino acid recognition by a porphyrin-based artificial receptor, Y. Kuroda, Y. Kato, T. Higashioji, J. Hasegawa, S. Kawanami, M. Takahashi, N. Shiraishi, K. Tanabe, H. Ogoshi, J. Am. Chem. Soc. 117(44), 10950-10958 (1995).
DOI: 10.1021/ja00149a018

1)Molecular trench: Highly complementary binding sites for tartaric acid dialkyl ester, Y. Kuroda, Y. Kato, M. Ito, J. Hasegawa, and H. Ogoshi, J. Am. Chem. Soc. 116(22), 10338-10339 (1994).
DOI: 10.1021/ja00101a079

REVIEW ARTICLES

10)Color tuning in photo-functional proteins, J. Hasegawa, K. J. Fujimoto, and H. Nakatsuji ChemPhysChem 12(17), 3106-3115 (2011).
DOI: 10.1002/cphc.201100452

9)"光機能性蛋白質におけるカラー・チューニングの量子化学", 長谷川　淳也, Molecular Science, 4(1) p.A0031 (2010).
DOI: 10.3175/molsci.4.A0031

8)"水素吸蔵体：分子間相互作用の解析と分子設計への展望", 長谷川　淳也, 配位空間の化学 ―最新技術と応用―、 北川　進監修、（シーエムシー出版、東京, 2009).

7)"光合成・視覚・生物発光の初期過程：SAC‐CI法による研究", 長谷川　淳也、中辻　博, 固体物理、Vol. 43(11), 147-155 (2008).

6) "紅色細菌光合成反応中心における励起状態と電子移動の量子化学", 長谷川　淳也, 光合成研究、18(2), 53-59 (2008).

5) A Review of the SAC-CI Applications to the Excited States of Porphyrin Compounds: How Q-band absorptions are controlled?, J. Hasegawa and H. Nakatsuji, Comp. letters, in press.

4) Exploring Photo-Biology and Bio-Spectroscopy with the SAC-CI (Symmetry-Adapted Cluster-Configuration Interaction) Method, J. Hasegawa and H. Nakatsuji, in "Radiation Induced Molecular Phenomena in Nucleic Acid: A Comprehensive Theoretical and Experimental Analysis", Eds., by M. Shukla and J. Leszczynsk, pp. 93-124, (Springer, 2008).

3) SAC-CI Method Applied to Molecular Spectroscopy, M. Ehara, J. Hasegawa, H. Nakatsuji in "Theory and Applications of Computational Chemistry: The First 40 Years, A Volume of Technical and Historical Perspectives", Ed. by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, pp. 1099-1141, (Elsevier, Oxford, 2005).

2) 2.3.4生体分子I, 長谷川　淳也、中辻　博, "実験化学講座　第5版、12巻 計算化学", pp.202-210, (丸善、2004)[in Japanese].

1) Excited States and Electron Transfer in the Photosynthetic Reaction Center of Bacteria, H. Nakatsuji, J. Hasegawa, and K. Ohkawa, Protein-Nucleic Acid-Enzyme (Tanpakushitsu-Kakusan-Kohso), 45(4), 587-594 (2000) [in Japanese].

CONFERENCE PROCEEDINGS AND OTHER PUBLICATIONS

9)光生物学システムの励起状態と機能への理論的アプローチ、 長谷川淳也、 第２次先端ウオッチング調査：融合領域の創成、日本化学会学術研究活性化委員会編、pp.41-45, 2012．

8)PSII反応中心の励起状態と分子間相互作用, 長谷川　淳也、北川　裕也、松田　建児, 京都大学学術情報メディアセンター全国共同利用版「広報」、Vol. 9, No.2, pp.12-13, 2010.

7)光生物学システムの励起状態と機能：高精度電子理論の開発を基盤とする理論的研究, 長谷川　淳也, 「実在系の分子理論」ニュースレター、Vol. 20, 2010.

6)錐体視物質におけるカラー・チューニング機構の解明：高精度量子化学計算による理論的研究, 長谷川　淳也、藤本 和宏、中辻　博, 京都大学学術情報メディアセンター全国共同利用版広報、Vol. 8, No.2, pp.5-6, 2009.

5)生物による光吸収・発光色の多様性に関する電子論的起源について, 長谷川　淳也、藤本　和宏、中谷　直輝、中辻　博, 京都大学学術情報メディアセンター全国共同利用版広報、Vol. 7, No. 2, pp. 27-28, 2008.

4)蛍ルシフェラーゼにおける発光色制御メカニズム, 長谷川　淳也、中谷　直輝、中辻　博, 京都大学学術情報メディアセンター全国共同利用版広報、Vol. 6, No. 2, pp. 27-28, 2007.

3)Photobiology and Biospectroscopy Studied by SAC-CI method, J. Hasegawa, in Recent Progress in Computational Sciences and Engineering, Lecture Series on Computer and Computational Scieneces, Vol. 7B, Eds, T. Simos and G. Maroulis, p. 1296, (Brill Academic Publishers, Leiden, The Netherlands, 2006).

2)Excited States and Electron Transfer in Bacterial Photosynthetic Reaction Center: SAC-CI Theoretical Study, J. Hasegawa, in Recent Progress in Computational Sciences and Engineering, Lecture Series on Computer and Computational Scieneces, Vol. 7A, Eds, T. Simos and G. Maroulis, pp. 790-793, (Brill Academic Publishers, Leiden, The Netherlands, 2006).

1)Nobel Prize and Chemical Industry, 12, Trends in Theoretical and Computational Chemistry, H. Nakatsuji, J. Hasegawa, M. Ehara, Sanyo Chemicals News, No.417, 14-18 (2003) [in Japanese].
 

PROGRAM CODES PUBLISHED

3) Gaussian09, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Pittsburgh PA,2009.

2) Gaussian03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukud粁, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, R. Cammi, C. Pomelli, J. Ochterski, P. Y. Ayala, K. Morokuma, W. L. Hase, G. Voth, P. Salvador, J. J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Pittsburgh PA,2003.

1) SAC/SAC-CI Program System (SAC-CI96) for Calculating Ground, Excited, Ionized, and Electron-Attached States Having Singlet to Septet Spin Multiplicities, H. Nakatsuji, M. Hada, M. Ehara, J. Hasegawa, T. Nakajima, H. Nakai, O. Kitao, and K. Toyota, Computer Center of the Institute for Molecular Science and the Kyoto University Data Processing Center (1996)
 

国際学会での招待・依頼講演

[24] Excited states of photo-functional proteins: SAC-CI study (Invited talk), J. Hasegawa, The 16-th Quantum Systems in Chemistry and Physics, Kanazawa, Sep. 12-17, 2011.

[23] Theoretical study on the excited states and molecular interactions of photo-functional proteins (Invited talk), J. Hasegawa, The 14-th Asian Chemical Congress, Bangkok, Thailand, Sep. 2-4, 2011.

[22] Excited states of photo-functional proteins (Invited talk), J. Hasegawa, Fukui International Symposium for Theoretical Chemistry, Kyoto, Aug. 31-Sep.1, 2011.

[21]Quantum chemistry of the excited states of photo-functional proteins: physical, chemical, and biological origins of the color-tuning (Invited talk), J. Hasegawa, BioInformatics in Torun - BIT11, N. Copernicus University, Torun, Poland, Jun. 2-4, 2011.

[20]Excited states of photo-functional proteins: SAC-CI study (Invited talk), J. Hasegawa, The 4-th Japan-Czech-Slovakia Symposium on Theoretical Chemistry, Prague, Czech, May 18-20, 2011.

[19]Spectral tuning mechanism in photofunctional proteins: A SAC-CI theoretical study (Invited talk), J. Hasegawa, BIT's 2nd Annual World Congress of Biosoft-2010, Dalian, China, Jun. 23-25, 2010.

[18]Quantum Chemistry in the Primary Event of Photobiological Processes (Invited talk), J. Hasegawa, Pure and Applied Chemistry International Conference 2010, Ubonratchathani, Thailand, Jan. 21-23, 2010.

[16]Excited states of photofunctional molecules in protein environments (Invited talk), J. Hasegawa, CREST International Symposium on Theory and Simulations of Complex Molecular Systems, Kyoto University、Jul. 19−21, 2009.

[15]Spectral Tuning Mechanism in Photofunctional Proteins: A SAC-CI Theoretical Study (Invited talk), J. Hasegawa, International Symposium on Frontiers of Computatinal Science 2008, Nagoya University, Noc. 27-29, 200.

[14]SAC-CI study on the primary events in photobiological processes (Invited talk), J. Hasegawa, The 88th Spring meeting of Chemical Society of Japan, Asian International Symposium, Tokyo, Mar. 26-30, 2008.

[13]Color-tuning mechanism of human visual cone pigments (Invited talk), J. Hasegawa, The 2-nd Japan-Czeck-Slovakia Joint Symposium for Theoretical/Computational Chemistry, Kyoto, Dec. 7-9, 2007.

[12]Quantum Chemical Approach to Photobiology: Excited States of Photosynthetic Reaction Centers, Fluorescent Proteins, and Human Visual Cone Pigments (Invited talk), , J. Hasegawa, Photosynthesis and Enzyme Reactions, Osaka City University, Osaka, Nov. 29, 2007.

[11]SAC-CI study of the Color-tuning Mechanism in Photobiology (Invited talk), J. Hasegawa, The Third Asian-Pacific Conference of Theoretical and Computational Chemistry (APCTCC), Beijing, China, Sep. 22-26, 2007.

[10]Color-tuning in Photobiology: A SAC-CI study (Invited talk), J. Hasegawa, International Symposium on Molecular Theory for Real Systems, Kyoto, Jul. 27-29, 2007.

[9]Exploring Photobiology with the SAC-CI method (Invited talk), J. Hasegawa, Molecular Response to Electronic Excitation, Bad M?nstereifel (Germany), Apr. 16-18, 2007.

[8]Exploring Photobiology with the SAC-CI method (Invited talk), J. Hasegawa, Recent Trends in Many-Body Methods for Electronic Structure and Properties of Atoms and Molecules, Bhubaneswar (India), Jan. 11-13, 2007.

[7]Polar Coordination Space for H2 Storage: Electronic Structure and Potential Surface (Invited talk), J. Hasegawa, The second International Symposium on Chemistry of Coordination Space, Fukuoka, Dec. 15-16, 2006.

[6]Photobiology and biospectroscopy studied by the SAC-CI method (Invited talk), J. Hasegawa, Electron Correlation for the Whole Periodic Table, Crete, Greek, Oct. 27-29, 2006.

[5]Excited States and Electron Transfer in Bacterial Photosynthetic Reaction Center: SAC-CI Theoretical Study (Invited talk), J. Hasegawa, Computational Approaches to Supramolecular Chemistry, Crete, Greek, Oct. 30, 2006.

[4]SAC-CI applied to photobiology and biospectroscopy (Invited talk), J. Hasegawa, The XII-th International Congress of Quantum Chemistry, Satellite Symposium, "Reactions in Solution and Biological Systems: Potential Energy Surface and Dynamics", Fukui Institute for Fundamental Chemistry, May 27-29, 2006.

[3]Excited States and Electron Transfer in Bacterial Photosynthetic Reaction Center: SAC-CI study (Invited talk), J. Hasegawa, Czech-Japan Joint Symposium for Theoretical/Computational Chemistry, Institute of Organic Chemistry and Biological Chemistry, Prague, Czech republic, Sep. 14-16, 2005.

[2]Theoretical Bio-molecular Spectroscopy Studied by SAC-CI Method (Invited talk), J. Hasegawa, Frontiers of Molecular Science Developed by Advanced Spectroscopy, Indian Association for the Cultivation of Science, Calcutta, Dec. 3-4, 2004.

[1]Theoretical Spectroscopy for Biomolecules: SAC-CI Study (Invited talk), J. Hasegawa and H. Nakatsuji, Singapore International Chemistry Conference 3, Singapore, Dec. 14-16, 2003.

国内学会・研究会での招待・依頼講演

[25]光生物学システムの励起状態と機能への理論的アプローチ（依頼講演）、 長谷川淳也、 日本化学会第92春季年会（第２次先端ウオッチング）、慶應義塾大学、平成24年3月25-28日．

[24]光機能性蛋白質における励起状態と分子間相互作用(招待講演)、 長谷川淳也、 計算科学研究センター・ワークショップ「バイオサイエンスに対する計算分子科学からのアプローチ」、分子科学研究所、平成24年1月24, 25日.

[23]光機能性蛋白質のカラーチューニング（依頼講演）、 長谷川淳也、 大阪大学蛋白質研究所セミナー“タンパク質科学の未来を語る　ー実験・理論研究者の対話ー”，大阪大学，2011年11月21,22日．

[22]光機能性蛋白質の励起状態と機能（招待講演), 長谷川　淳也, 計算物質科学イニシアティブ(CMSI)計算分子科学拠点　第1回研究会，分子科学研究所，2011年2月4-5日.

[21]Quantum Chemistry on the Photofunctional Proteins, 長谷川　淳也, 分子アンサンブル、理化学研究所、2010年11月16日.

[20]光合成反応中心における励起電子移動の量子化学, 長谷川　淳也, 第59回高分子討論会，北海道大学，2010年9月17日.

[19]光生物学システムの励起状態と機能：高精度電子理論の開発を基盤とする理論的研究, 長谷川　淳也, 第4回分子科学討論会、大阪大学、2010年9月14日.

[17]Toward Rational Molecular Design of Functional Proteins: Emission Color Tuning Mechanism of Fluorescent Proteins, 長谷川　淳也, 理研シンポジウム「分子アンサンブル」、理化学研究所、2009年12月7-9日.

[16]光合成・色覚・蛍光蛋白質の光機能への量子化学アプローチ, 長谷川　淳也, 東北大学理学部化学教室「一般雑誌会」、東北大学、2010年11月27日.

[15]光機能性蛋白質にみられるカラーチューニングの起源に関する物理と化学と生物学, 長谷川　淳也, 第1回生物物質科学フォーラム、北陸先端大東京サテライトキャンパス、2009年3月17日.

[14]光生物学における分子理論の展開：　励起状態理論の開発を基盤として, 長谷川　淳也, 特定領域研究「実在系の分子理論」平成20年度成果報告会、北海道大学、2008年12月16-18日.

[13]光機能性蛋白質にみられるカラーチューニング機構に関する理論的研究, 長谷川　淳也, 理研シンポジウム「分子アンサンブル2008」、理化学研究所、2008年12月3-5日.

[12]ヒト網膜の光受容体におけるスペクトル・チューニング, 長谷川　淳也, 量子化学研究協会シンポジウム「革新的量子化学の展開」、キャンパスプラザ京都、2008年5月31日.

[11]紅色光合成細菌の反応中心の励起状態と電子移動：電子理論による研究, 長谷川　淳也, 分子研研究会「分子の視点から見る光合成」, 分子科学研究所, 2008年3月10,11日.

[10]光合成細菌の反応中心における励起状態と電子移動：量子化学の視点から, 長谷川　淳也, 有機固体冬の学校, 箱根, 2007年12月14,15日.

[9]SAC-CI法による光生物学の探求, 長谷川淳也, 量子化学･磁気共鳴研究会, 金沢大学, 2007/1/9.

[8]SAC-CI法による光生物学へのアプローチ, 長谷川　淳也, 平成１７年度　スーパーコンピュータ　ワークショップ、岡崎コンファレンスセンター、2006/3/6-7.

[7]GFPの励起状態：計算化学からのアプローチ, 長谷川　淳也, 理研シンポジウム　モレキュラー・アンサンブル2005、理化学研究所、2005/11/28,29.

[6]A review of SAC-CI applications: Photobiology, fine spectroscopy, and metal surface, Jun-ya Hasegawa, 電子励起と電子相関に関する研究会, 北海道大学、2005/11/21-22.

[5]光合成反応中心の励起状態と電子移動, 長谷川　淳也, 分子系の構造と電子状態（福山フォーラム）, Spring-8, 2005/9/7-9.

[4]SAC-CI法による量子生物学へのアプローチ, 長谷川　淳也, 分子構造討論会2004、広島大学2004/9/27-30.

[3]生体分子のSAC-CI スペクトロスコピー, 長谷川　淳也、中辻　博, 分子研研究会「分子機能の物理化学」、分子科学研究所、2004/7/21-25.

[2]電子理論から観た光合成反応中心の電子移動, 長谷川　淳也、中辻　博, 京都府立大学グリーンセミナー、京都府立大学2004/5/19

[1]光合成反応中心の電子・プロトン移動, 長谷川　淳也、中辻　博, 第11回理論化学シンポジウム、2002/8/5-7.