発表論文等 Publication

査読付き論文 Peer reviewed paper

1. Motoki K., Mori H.*,
   Beyond Born-Oppenheimer pharmaceutical quantum chemistry of thalidomide analogs and deuterium substituents,
   ChemRxiv, https://chemrxiv.org/engage/chemrxiv/article-details/647469034f8b1884b775b20f  (2023).

2. Takahashi Y., Suzuki R., Kuroki N., Mori H.*,
   in preperation,  XX, XXXX-XXXX (2023).

3. Suzuki R., Kuroki N., Mori H.*,
   in preperation,  XX, XXXX-XXXX (2023).

4. Goto D., Takashima K., Kanebako Y., Kuroki N., Mori H.*,
   Submitted,  XX, XXXX-XXXX (2023).

5. Watabe S., Kuroki N.*, Mori H.*, selected as Cover.
   COSMO-RS Exploration of Highly  CO2-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species,
   ACS Omega, 8, 16, 14478-14483 (2023).
   https://pubs.acs.org/doi/10.1021/acsomega.2c08250,Open Access

6. 黒木 菜保子*, invited
   計算化学・機械学習による機能性液体の研究,
   理論化学会誌 フロンティア, 5, 1, 35-41 (2023).

7. Kuroki N.* Kodama D.*, Suzuki Y., F. Chowdhury, H. Yamada., Mori H.*, selected as Cover, Most Downloaded Article 2023/Mar-
   Machine Learning Boosted Design of Ionic Liquids for CO2 Absorption and Experimental Verification,
   J. Phys. Chem. B, 127, 2022-2027 (2023).
   https://pubs.acs.org/doi/10.1021/acs.jpcb.2c07305, Open Access

8. Weber F., Mori H.*,
   On donor-acceptor-bridging intramolecular hydrogen bonds in NIR-TADF molecules
   RSC Adv.,  13, 3942-3946 (2023)., Open Access

9. Kuroki N., Mochizuki Y., Mori H.*, selected as Inside Cover, Most Downloaded Article 2023/Jan-.
   Practical computational chemistry course for a comprehensive understanding of organic, inorganic, and physical chemistry: from molecular interactions to chemical reactions
   J. Chem. Educ. 100, 647-654 (2023).
   https://doi.org/10.1021/acs.jchemed.2c00837, Open Access

10. Murata K., Mori H., Fuwa H.,
    GIAO NMR calculation-driven stereochemical assignment of marine macrolide natural products: Assesment of the performance of DP4 and DP4+ analyses and assignment of the relative configuration of leptolyngbyalide A-C/oscillariolide macrolactone
    Bull. Chem. Soc. Jpn,  95, 1775-1785 (2022).

11. Kuroki N.*, Uchino Y., Funakura T., Mori H.*,
    Electronic fluctuation in physiological solutions: Trimethylamine N-oxide and tert-butyl alcohol
    Sci. Rep., 12 19417 (2022).　ChemStation スポットライトリサーチ
    https://www.nature.com/articles/s41598-022-24049-0

12. Y. Suzuki, D. Kodama, H. Mori, N. Kuroki, F. Chowdhury, H. Yamada.
    CO2/Hydrocarbon Selectivity of Trihexyl(tetradecyl)phosphonium-Based Ionic Liquids
    Ind. Eng. Chem. Res. 61,16584–16592 (2022).
    https://pubs.acs.org/doi/full/10.1021/acs.iecr.2c02281

13. Weber F., Mori H.*,
    Machine-learning assisted design principle search for singlet fission: an example study of cibalackrot
    npj Comput. Mater.,  8, 176 (2022).
    https://www.nature.com/articles/s41524-022-00860-1.pdf

14. Kuroki N., Mori H.*, selected as Inside Cover
    Comprehensive Physical Chemistry Learning Based on Blended Learning: A New Laboratory Course,
    J. Chem. Educ. 12, 3864-3870 (2021).
    https://pubs.acs.org/doi/pdf/10.1021/acs.jchemed.1c00666 （Open Access）

15. Ono T., Kimura K. , Ihara M., Yamanaka Y., Sasaki M., Mori H., Hisaeda Y., selected as Front Cover
    Room-temperature Phosphorescence Emitters Exhibiting Red to Near-infrared Emission Derived from Intermolecular Charge-transfer Triplet States of Naphthalenediimide-Halobenzoate Triad Molecules,
    Chem. Eur. J , 27, 9335-9541 (2021).
    https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202100906

16. Miyake R., Suganuma E., Kimura S, Mori H., Okabayashi J., Kusamoto T.
    Cyclic heterometallic interactions formed from a flexible tripeptide complex showing effective antiferromagnetic spin coupling,
    Angew. Chem. Intl. Ed., 60, 5179-5183 (2021). Communication
    https://onlinelibrary.wiley.com/doi/10.1002/anie.202013373

17. Abe K., Nakada A., Matsumoto T., Uchijyo D., Mori H., Chang, H-C.
    Functional-Group-Directed Photochemical Reactions of Aromatic Alcohols, Amines, and Thiols Triggered by Excited-State Hydrogen Detachment: Additive-Free Oligomerization, Disulfidation, and C(sp2)–H Carboxylation with CO2
    J. Org. Chem. 86, 959–969 (2021).
    https://doi.org/10.1021/acs.joc.0c02456

18. Kuroki N.*, Maruyama S., Mori H.*, selected as Inside Cover
    Theoretical Strategy for Improving CO2 Absorption of Mixed Ionic Liquids Focusing on the Anion Effect:
    A Comprehensive COSMO-RS Study,
    Ind. Eng. Chem. Res. 59, 8848-8854 (2020).
    https://doi.org/10.1021/acs.iecr.0c00488

19. Urushibara K., Yamada T, Yokoyama A, Mori H., Masu H., Azumaya I., Kagechika H., Yokozawa T., Tanatani A.,
    Development of Helical Aromatic Amide Foldamers with a Diphenylacetylene Backbone,
    J. Org. Chem. 85, 2019–2039 (2020).
    https://doi.org/10.1021/acs.joc.9b02758

20. Masuda C., Kuroki N.*,
    Statistical thermodynamics database construction to search for novel ionic liquids with gas selectivity,
    J. Comput. Chem. Jpn. 18, 217-220 (2019).
    https://doi.org/10.2477/jccj.2019-0046

21. Yamada K., Mori H., Sugaya T., Tadokoro M., Maeba J., Nozaki K, Haga M.,
    Synthesis, X-ray structure, photophysical properties, and theoretical studies of six-membered cyclometalated iridium(iii) complexes: revisiting Ir(pnbi)2(acac),
    Dalton Trans. 48, 15212-15219 (2019).
    https://doi.org/10.1039/C9DT03392K

22. Kuroki N., Mori H.*, selected as Inside Cover, most downloaded article in the period of 2019/Jan-Apr.
    Applicability of Effective Fragment Potential Version 2 - Molecular Dynamics (EFP2-MD) Simulations for Predicting Dynamic Liquid Properties Including Supercritical Fluid Phase,
    J. Phys. Chem. B 123, 194-200 (2019).
    https://doi.org/10.1021/acs.jpcb.8b07446

23. Urushibara K., Masu H., Mori H., Azumaya I., Hirano T., Kagechika H., Tanatani A.,
    Synthesis and Conformational Analysis of Alternately N-Alkylated Aromatic Amide Oligomers,
    J. Org. Chem. 83 14338–14349 (2018).
    https://doi.org/10.1021/acs.joc.8b02045

24. Sato H., Takimoto K., Mori H., Yamagishi A.,
    Stereoselective Interactions as Revealed by Vibrational Circular Dichroism: Interplay of Chiral Metal Complexes Co-adsorbed in a Montmorillonite Clay,
    Phys. Chem. Chem. Phys. 20, 25421–25427 (2018).
    https://doi.org/10.1039/C8CP04753G

25. Tojo Y., Urushibara K., Yamamoto S., Mori H., Masu H., Kudo M., Hirano T., Azumaya I., Kagechika H., Tanatani. A,
    Conformational Properties of Aromatic Oligo amides Bearing Pyrrole Rings,
    J. Org. Chem. 83, 4606–4617 (2018)
    https://doi.org/10.1021/acs.joc.8b00349

26. Kuroki N., Mori H.*, selected as Frontiers Article, Highlighted in "Advances in Engineering"
    Applicability of Effective Fragment Potential version 2 - Molecular Dynamics (EFP2-MD) Simulations for Predicting Excess Properties of Mixed Solvents,
    Chem. Phys. Lett. 694, 82-85 (2018).
    https://doi.org/10.1016/j.cplett.2018.01.042

27. Miyazaki K., Mori H.*,
    Origin of high oxygen reduction reaction activity of Pt12 and strategy to obtain better catalyst using subnanosized Pt-alloy clusters,
    Sci. Rep. 7, 45381 (2017).
    https://doi.org/10.1038/srep45381

28. Kuroki N., Mori H.*,
    Effective Fragment Potential version 2 - Molecular Dynamics (EFP2-MD) Simulation for Investigating Solution Structures of Ionic Liquids,
    Chem. Lett. 45, 1009-1011 (2016).
    http://doi.org/10.1246/cl.160366

29. Matsuda A., Mori H.*,
    Theoretical study on crystal-facet dependency of hydrogen storage rate for shape controlled Pd nano particles,
    Chem. Phys. Lett. 644, 255-260 (2016).
    doi:10.1016/j.cplett.2015.12.021

30. Fujiwara T., Mori H., Komeiji Y., Mochizuki Y.,
    Fragment molecular orbital-based molecular dynamics study on hydrated Ln(III) ions,
    JPS Conf. Proc. 5, 011001 (2015).

31. Matsuda A., Mori H.*,
    Theoretical study on hydration structure of divalent radium ion using fragment molecular orbital-molecular dynamics (FMO-MD) simulation,
    J. Solution Chem. 43, 1669-1675(2014).
    DOI:10.1007/s10953-014-0235-7

32. Kato Y., Fujiwara T., Komeiji Y., Nakano T.,  Mori H., Okiyama Y., Mochizuki Y.,
    Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Cu(II) ion,
    Chem-Bioinfomatics. J. 14, 1-13 (2014).
    http://dx.doi.org/10.1273/cbij.14.1

33. Tanaka M., Mori H.*,
    Electronic Structures of Platinum(II) Complexes with 2-Arylpyridine and 1,3-Diketonate Ligands: A Relativistic Density Functional Study on Photo Excitation and Phosphorescent Properties,
    J. Phys. Chem. C 118, 12443-12449 (2014).
    DOI: 10.1021/jp500484a

34. Matsuda A., Mori H.*,
    A quantum chemical study on hydration of Ra(II): Comparison with the other hydrated divalent alkaline earth metal ions,
    J. Comp. Chem. Jpn. (2014) 13, 105–113 (2014).
    http://dx.doi.org/10.2477/jccj.2013-0011

35. Mori H.*, Kojima R., Mochizuki Y., Uenohara W., Umezawa I., Matsushita N.,
    Importance of spin-orbit coupling effect and solvent effect in electronic transition assignments of PtII complexes: in the case of cis/trans-[PtIICl2(NH3)2],
    J. Mol. Struct. 1035, 218–223 (2013).
    doi:10.1016/j.molstruc.2012.11.027

36. Mori H.*, Odahara Y., Shigyo D., Yoshitake T., Miyoshi E.,
    Electric band structure calculations on thin films of the L21 full Heusler alloys X2YSi (X, Y = Mn, Fe, and Co): toward spintronic materials,
    doi:10.1016/j.tsf.2012.03.045
    Thin Solid Films 520, 4979–4983 (2012).

37. Mori H.*, Hirayama N., Komeiji Y.,
 Mochizuki Y.,
    Differences in hydration between cis- and trans-platin: Quantum insights by ab initio fragment molecular orbital-based molecular dynamics (FMO-MD),
    Comp. Theor. Chem. 986, 30-34 (2012).
    doi:10.1016/j.comptc.2012.02.008

38. Mori H.*, Zeng T., Klobukowski M.,

    Assessment of chemical core potentials for the computation on enthalpies of formation of transition-metal complexes,
    Chem. Phys. Lett. 521, 150-156 (2012).
    doi:10.1016/j.cplett.2011.11.044 

39. Mori H.*, Yamagishi A., Sato H.,

    Theoretical Study on Vibrational Circular Dichroism Spectra of Tris(acetylacetonato)metal(III) Complexes: Anharmonic Effects and Low-lying Excited States
,
    J. Chem. Phys. 135, 084506(1-7) (2011).
    doi:10.1063/1.3624605

40. Otsuka M., Mori H., Kikuchi H., Takano K.,

    Density functional theory calculations of iodine cluster anions: structures, chemical bonding nature, and vibrational spectra,
    Comp. Theor. Chem. 973, 69-75 (2011).
    doi:10.1016/j.comptc.2011.07.002

41. Fujiwara T., Mori H.*, Mochizuki Y., Osanai Y., Miyoshi E.,

    4f-in-core model core potentials for trivalent lanthanides
,
    Chem. Phys. Lett. 510, 261-266 (2011).
    doi:10.1016/j.cplett.2011.05.028

42. Mori H.*, Ueno-Noto K.,

    A Theoretical Study of the Physicochemical Mechanisms Associated with DNA recognition modulation in artificial zinc-finger proteins
,
    J. Phys. Chem. B 115, 4774-4780 (2011).
    doi:10.1021/jp1097348

43. Matsuda A., Mori H.*,

    Theoretical study of lanthanide mono cation-mediated C-F bond activation

    Chem. Phys. 380, 48-53 (2011).
    doi:10.1016/j.chemphys.2010.12.005

44. Nozaki E, Gotoh M., Hanazawa S, Mori H., Kobayashi S., Murakami-Murofushi K.,
    Comparison of Inhibitory Activities of Stereo-isomers of Cyclic Phosphatidic Acid (cPA) on Autotaxin
,
    Cytologia 76, 73-80 (2011).
    doi:10.1508/cytologia.76.73

45. Fitzsimmons A., Mori H., Miyoshi E., Klobukowski M.,

    Model Core Potential Studies of Molecules Containing Rare Gas Atoms,
    J. Phys. Chem. A 114, 8786-8792 (2010).
    doi:10.1021/jp101765m

46. Fujiwara T., Mori H., Mochizuki Y., Tatewaki H., Miyoshi E.,

    Theoretical study of hydration models of trivalent rare-earth ions using model core potentials, 

    J. Mol. Struct.: THEOCHEM 949, 28-35 (2010).
    doi:10.1016/j.theochem.2010.02.032

47. Fujiwara T., Mochizuki Y., Komeiji Y., Okiyama Y., Mori H., Miyoshi E.,

    Fragment-Molecular Orbital based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion,

    Chem. Phys. Lett. 490, 41-45 (2010).
    doi:10.1016/j.cplett.2010.03.020

48. Mori H.*, Ueno-Noto K., Osanai Y., Noro T., Fujiwara T., Klobukowski M, Miyoshi E.,

    Revised Model Core Potentials for Third Row Transition Metal Atoms from Hf to Hg,
    Chem. Phys. Lett. 476, 317-322 (2009).
    doi:10.1016/j.cplett.2009.06.019

49. Tsukamoto S, Mori H., Tatewaki H., Miyoshi E.,
    CASSCF and CASPT2 Calculations for Lanthanide Trihalides LnX3 using Model Core Potentials,
    Chem. Phys. Lett. 474, 28-32 (2009).
    doi:10.1016/j.cplett.2009.04.018

50. Mori H., Takeshita K, Miyoshi E., Ohta N,
    Theoretical Quest for Photoconversion Molecules having Opposite Directions of the Electric Dipole Moment in the S0 and S1 states, 

    J. Chem. Phys. 130, 184311-(1-6) (2009).
    doi:10.1063/1.312724K5

51. Zeng T., Mori H., Miyoshi E., Klobukowski M,
    Calibration of New Model Core Potentials for Main Group Elements, 

    Int. J. Quantum Chem. 109, 3235-3245 (2009).
    doi:10.1002/qua.22120

52. Li L., Kenny J. P., Wu M.-S., Huck K., Gaenko A., Gordon M. S., Janssen C. L., McInnes L. C., Mori H., Netzloff H., Norris B., Windus T. L.,
    Adaptive Application Composition in Quantum Chemistry,
    Argonne National Laboratory Preprint ANL/MCS-P1575-0209, to appear in the 5th International Conference on the Quality of Software Architectures (QoSA 2009), East Stroudsburg University, Pennsylvania, USA, June 22-26, (2009).

53. Osanai Y., Soejima E., Noro T., Mori H., Mon M. S., Klobukowski M, Miyoshi E.,
    Revised Model Core Potentials for Second Row Transition Metal Atoms from Y to Cd, 

    Chem. Phys. Lett. 463, 230-234 (2008).
    doi:10.1016/j.cplett.2008.07.091

54. Mon M. S., Mori H.*, Miyoshi E.,

    Theoretical study of low-lying electronic states of Mn2 using a newly developed relativistic model core potential,
    Chem. Phys. Lett. 462, 23-26 (2008).
    doi:10.1016/j.cplett.2008.07.011

55. Kataoka Y, Paul D., Miyake H., Yaita T., Miyoshi E., Mori H., Tsukamoto S., Tatewaki H., Shinoda S., Tsukube H.,

    Experimental and Theoretical Approaches Toward Anion-responsive Tripode- Lanthanide Complexes: Mixed Donor Ligand Effects on Highly Coordinated Complexation and Luminescence Sensing Profiles, 

    Chem. Eur. J. 14, 5258-5266 (2008).
    doi:10.1002/chem.200701898

56. Gajewski M., Tuszynski J., Mori H., Miyoshi E., Klobukowski M.,
    DFT studies of the electronic structure and geometry of 18-crown-6, hexaaza [18]annulene, and their complexes with cations of the heavier alkali and alkaline earth metals,
    Inorg. Chim. Acta 361, 2166-2171 (2008).
    doi:10.1016/j.ica.2007.10.033

57. Osanai Y., Ma San Mon, Noro T, Mori H., Nakashima H, Klobukowski M, Miyoshi E.,

    Revised Model Core Potentials for First Row Transition Metal Atoms from Sc to Zn, 

    Chem. Phys. Lett. 452, 210-214 (2008).
    doi:10.1016/j.cplett.2007.12.019

58. Mori H., Miyoshi E.,
    Photo-induced state conversion mechanism for an optical durable molecular memory with controlled hydrogen bond: A spin-orbit CI study of [Co(2,2'-biimidazole)(C6H4O2)(NH3)2]2, 

    Bull. Chem. Soc. Jpn. 81, 235-240 (2008).
    doi:10.1246/bcsj.81.235

59. Wu M.-S., Mori H., Bentz J., Windus T., Netzloff H., Sosonkina M., Gordon M. S.,
    Constructing a Performance Database for Large-Scale Quantum Chemistry Packages, 
    High Performance Computing and Simulation Symposium (HPCS 2008),
    Ottawa, Canada, April 14-16, (2008).

60. Zeng T., Jamshidi Z., Mori H., Miyoshi E., Klobkowski M.,
    Electron affinities of heavier phosphoryl and thiophosphoryl halides APX3 (A= O, S & X = Br, I), 

    J. Comp. Chem. 28, 2027-2033 (2007).
    doi: 10.1002/jcc.20726

61. Anjima H., Tsukamoto S., Mori H., Mine M., Klobkowski M., Miyoshi E.,
    Revised model core potentials for s-block elements, 

    J. Comp. Chem. 28, 2424-2430 (2007).
    doi: 10.1002/jcc.20612

62. Mori H., Miyoshi E., 

    Theoretical Design of a Molecular Switch with Controlled Hydrogen Bond: Electric and Vibrational Spectra of [Co(2,2'-biimidazole)(C6H4O2)(NH3)2]2, 

    Bull. Chem. Soc. Jpn. 80, 1335-1340 (2007).
    doi:10.1246/bcsj.80.1335

63. Mine M., Mori H., Ogata M, Tanaka S., Tsutsui T., Miyoshi E., 

    Computational research of the electronic structure of benzene trimer cation by ab initio method,
    Chem. Phys. Lett. 438, 157-161 (2007).
    doi:10.1016/j.cplett.2007.02.072

64. Nakashima H., Mori H., Miyoshi E.,
    Theoretical Study on Structures of Gold, Silver, and Copper Clusters Using Relativistic Model Core Potential, 1st WESEA International Conference on Computational Chemistry, 11-13 (2007).

65. Osanai Y., Ma San Mon, Noro T, Mori H., Nakashima H, Klobukowski M, Miyoshi E.,
    Application of Newly Developed spdsMCPs for First Row Transition Metal Elements, 1st WESEA International Conference on Computational Chemistry, 14-18 (2007).

66. Mori H.*, Ishii K., Miyoshi E., 

    Electronic Structure and Photo Chemistry of Inorganic Photochromic Complex [Cu(N,N'-diethylethylenediamine)2]2+ : Planar-Tetrahedral Geometry Change Accompanied with d9-d10 Electronic Transition, 

    J. Theo. Comp. Chem. 5, 887-894 (2006).
    doi:10.1142/S0219633606002714

67. Ishikawa T., Mochizuki Y., Imamura K., Nakano T., Mori H., Tokiwa H., Tanaka K., Miyoshi E., Tanaka S.,
    Application of Fragment Molecular Orbital Scheme to Silicon-Containing systems,
    Chem. Phys. Lett. 430, 361-366 (2006).
    doi:10.1016/j.cplett.2006.09.015

68. Ishikawa T., Mochizuki Y., Nakano T.,Amari S., Mori H., Honda H.，Fujita T., Tokiwa H., Tanaka S., Komeiji Y., Fukuzawa K., Tanaka K., Miyoshi E.,
    Fragment molecular orbital calculations on large scale systems containing heavy metal atom,
    Chem. Phys. Lett. 427, 159-165 (2006).
    doi:10.1016/j.cplett.2006.06.103

69. Miyoshi E., Mori H., Hirayama R., Osanai Y., Noro T., Honda H., Klobukowski M.,
    Compact and efficient basis sets of s- and p-block elements for model core potential method.,
    J. Chem. Phys. 122, 074104-(1-8) (2005).
    doi:10.1063/1.1845392

70. Mori H., Miyoshi E., 

    Possibility of molecular-switch with controlled hydrogen bond: utility of combination of 2,2'-biimidazole and redox-active ligand, 

    J. Theo. Comp. Chem. 4, 333-344 (2005).
    doi:10.1142/S0219633605001477

71. 近藤真之，森 寛敏，三好永作
    『有機 EL 亜鉛錯体の密度汎関数法による理論研究』
    有機 EL 討論会第二回例会論文集, 有機 EL 討論会 出版，27-28頁，2005年

72. 森 寛敏，近藤真之，劉瀟, 平山泰子, 片平賀子, 筒井哲夫，三好永作
    『溶媒効果と置換基の立体障害による有機 EL 材料の電子構造変化
    ～ 量子化学計算で見る 2-(o-hydroxyphenyl)benzoxazole Zn 錯体の幾何構造～』
    有機 EL 討論会第一回例会論文集, 有機 EL 討論会 出版，7-8頁，2005年．

73. 筒井哲夫，劉瀟，平山泰子，片平賀子，森 寛敏，近藤真之，三好永作
    『ハイドロキシフェニルベンズオキサゾール誘導体亜鉛錯体の薄膜構造についての再考察』
    有機 EL 討論会第一回例会論文集, 有機 EL 討論会 出版，17-18頁，2005年． 

74. Mori H., Miyoshi E., 

    Theoretical design of a new optical durable molecular switch,
    Chem. Lett. 33, 758-759 (2004).
    doi:10.1246/cl.2004.758

75. Mori H., Miyoshi E.,
    The hydrogen bond of one-dimensional assembled complex [Ni(2,2-biimidazole)2]: The effect of transition metal to the hydrogen bond,
    Bull. Chem. Soc. Jpn. 77, 687-690 (2004).
    doi:10.1246/bcsj.77.687

76. Mori H., Sekiya H., Miyoshi E., Mogi K., Sakai Y., 

    Effects of inter molecular interaction on proton tunneling: Theoretical study on two-dimensional potential energy surfaces for 9-hydroxyphenalenon−CO2/H2O complexes, 

    J. Chem. Phys. 119, 4159-4165 (2003).
    doi:10.1063/1.1592505

77. Miyoshi E., Iura T., Sakai Y., Tochihara H., Tanaka S., Mori H., 

    Molecular orbital study for Na, Mg, and Al adsorption on the Si(111) surface, 

    J. Mol. Struct. (THEOCHEM) 630, 225-232 (2003).
    doi:10.1016/S0166-1280(03)00172-6

78. Miyoshi E., Mori H., Tanaka S., Sakai Y., 

    Theoretical study of interactions between the Si(111) surface and metal atoms, 

    Surf. Sci. 514, 383-388 (2002).
    doi:10.1016/S0039-6028(02)01656-4

79. Mori H., Furusawa J., Sekiya H.,
    Experimental and theoretical study on proton tunneling in jet-cooled 9-hydroxyphenalenone-CO2 van der Waals complex, 

    Bull. Pol. Acad. Sci. 50, 451-462 (2002).

80. Otsubo N., Okabe C., Mori H., Sakota K., Amimoto K., Kawato T., Sekiya H., 

    Excited-state intramolecular proton transfer in photochromic jet-cooled N-salicylideneaniline, 

    J. Photochem. Photobiol. A. 154, 33-39 (2002).

81. Mori H., Shida N., Miyoshi E., Sekiya H.,
    Theoretical study on proton tunneling potential of 9-hydroxyphenalenone-CO2 complex,
    Jpn. J. Deuterium Sci. 11, 9-21 (2002).

82. Mori H., Kugisaki H., Inokuchi Y., Nishi N., Miyoshi E., Sakota K., Ohashi K., Sekiya H.,
    LIF and IR dip spectra of jet-cooled p-aminophenol-M (M=CO, N2): Hydrogen-bonded or van der Waals-bonded structure?, 

    J. Phys. Chem. A 106, 4886-4890 (2002).
    doi:10.1021/jp014594j

83. Mori H., Kugisaki H., Inokuchi Y., Nishi N., Miyoshi E., Sakota K., Ohashi K., Sekiya H., 

    Structure and intermolecular hydrogen bond of jet-cooled p-aminophenol-(H2O)1 studied by electronic and IR-dip spectroscopy and density functional calculations,
    Chem. Phys. 277, 105-115 (2002).
    doi:10.1016/S0301-0104(02)00308-7

著書 Books

1. 森 寛敏
   計算機の高度利用：Quick & Dirty から Quick & Clear へ
   化学工学会年鑑、2. 基礎物性, 85, 10 (2021)（化学工学会）

2. ジェームズ・M・ラッセル 著、中井川 玲子 訳、森 寛敏 監訳
   Elementary「118 元素 全百科」
   (2021)（ニュートンプレス）
   ISBN978-4-315-52316-4

3. Mochizuki Y., Nakano T., Sakakura K., Okiyama Y., Watanabe H., Kato K., Akinaga Y., Sato S., Yamamoto J-I, Yamashita K., Murase T., Ishikawa T., Komeiji Y., Kato Y., Watanabe N., Tsukamoto T., Mori H., Okuwaki K., Tanaka S., Kato A., Watanabe C., Fukuzawa K.,
   Chapter: ABINIT-MP Program, in Recent Advances of the Fragment Molecular Orbital Method,
   (2021) Splinger.

4. 森 寛敏，黒木 菜保子
   マテリアルズ・インフォマティクスＱ＆Ａ集 －解析実務と応用事例－
   (2020)（情報機構；Q9.10 担当）
   ISBN　978-4-86502-204-9

5. 森 寛敏
   レアメタル・希少金属リサイクル技術の最先端ーナノ・有機・メタラジーが広げるリサイクル技術
   （独）物質・材料研究機構　元素戦略センター長　原田 幸明 監修
   第６章　計算科学　６−１計算科学によるレアメタル抽出錯体設計の課題
   (2011) （フロンティア出版）.
   ISBN978-4-902410-22-8 C3057.

6. Yuto K., Mochizuki Y.,
 Nakano T., Mori H.,
   Chapter X: Recent advances in fragment molecular orbital-based molecular dynamics (FMO-MD) simulation, in Molecular Dynamics / Book 1
   ISBN 979-953-307-615-6
   Book edited by Prof. Lichang Wang (2012) InTech.
   [download PDF]

その他 Others

1. 黒木 菜保子*, 森 寛敏*
   電子状態インフォマティクス
   Yano E Plus , 166, 矢野経済研究所（Jan. 2022）

2. 森 寛敏*, 黒木 菜保子,
   有効断片ポテンシャル分子動力学法による機能性溶液の物性予測
   日本化学会 理論・計算・情報化学ディビジョントピックス [Link]（Mar. 2020）

3. 森 寛敏*, 化学の本だな（書評：金折賢二 著「量子化学」）化学，化学同人，（Apr. 2019）

4. Mori H., Model Core Potential on ABINIT-MP Open [Link to 計算工学ナビ] [MateriApps]
   フラグメント分子軌道法に基づく大規模量子化学計算システム ABINIT-MP Open において「相対論効果を取り込んだ重元素の計算パート」のプログラム。JST CREST プロジェクト「フラグメント分子軌道法による生体分子計算システムの開発」のサブグループ長として開発。

5. Mori H., Miyoshi E., MCPgrd on GAMESS, [Link to GAMESS]（Mar. 2007）
   大規模量子化学計算システム GAMESS において「相対論効果を取り込んだ全元素の計算を可能にした」プログラム。分子構造最適化が可能。（本研究室、佐藤 夏名子により開発された、振動数解析プログラムは非公開）。

6. 三好 永作・森 寛敏・平山 亮・長内 有・野呂 武司・本田 宏明・Mariusz Klobukowski,
   相対論的基底 MCP-xzp (x=d,t,q) オンラインデータベース（2005）
   現在は北海道大学、量子化学研究室にて管理。[Link]