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査読付き論文 Peer reviewed paper
査読付き論文 Peer reviewed paper
Ozawa N., Kuroki N. & Mori H.*,
TBA
in preparation.Nogamida M. & Mori H.*,
TBA
in preparation.Suzuki R. & Mori H.*,
TBA
in preparation.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 (2025).Goto D. & Mori H.*,
Reconciling Color Purity and Redox Potential in Electrochromic Materials via Electronic-State-Informed Molecular Design,
Chem. Commun., 2025, 61, 16010-16013.
https://doi.org/10.1039/D5CC04421AMotoki K. & Mori H.*,
Electronic insights into the role of nuclear quantum effects in proton transfer reactions of nucleobase pairs
Phys. Chem. Chem. Phys., 2025, 27, 8898–8902.
https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00698hSuzuki R. & Mori H.*, selected as Cover
Acidity Prediction in Arbitrary Solvents:
Machine Learning Based on Semiempirical Molecular Orbital Calculation
J. Phys. Chem. A 2025, 129, 10, 2612–2617.
https://pubs.acs.org/doi/full/10.1021/acs.jpca.4c07367Goto D., Kanebako Y., Takashima K., Kuroki N., Mori H.*, selected as Cover
Realizing Ultrafine Color Tuning of Organic Electronics Materials by Electronic State Informatics
J. Phys. Chem. Lett. 2025, 16, 9, 2419–2424.
https://pubs.acs.org/doi/full/10.1021/acs.jpclett.4c03519Nogamida M., Kuroki N., Mori H.*, 招待論文
Effect of Anion Electronic State on the Hypergolic Ionic Liquids’ Reaction Pathways
J. Combust. Soc. Jpn. 2024, 217, 199-202.
https://www.jstage.jst.go.jp/article/jcombsj/66/217/66_2402a/_article/-char/jaGoto D., Mori H.*, selected as Cover
Avoiding Photocyclized Degradation of Electrochromic Materials Based on Quantum Chemical Molecular Design
J. Phys. Chem. Lett. 2024, 15, 32, 8205–8210.
https://pubs.acs.org/doi/full/10.1021/acs.jpclett.4c01783Watabe 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).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 AccessWeber F., Mori H.*,
On donor-acceptor-bridging intramolecular hydrogen bonds in NIR-TADF molecules
RSC Adv., 13, 3942-3946 (2023)., Open AccessKuroki 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 AccessMurata 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).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/s41598-022-24049-0Y. 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.2c02281Weber 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.pdfKuroki 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）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.202100906Miyake 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.202013373Abe 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.0c02456Kuroki 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.0c00488Urushibara 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.9b02758Masuda 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.2019-0046Yamada 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/C9DT03392KKuroki 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.8b07446Urushibara 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.8b02045Sato 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/C8CP04753GTojo 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.8b00349Kuroki 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.2018.01.042Miyazaki 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/srep45381Kuroki 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.160366Matsuda 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.2015.12.021Fujiwara 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).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/s10953-014-0235-7Kato 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.14.1Tanaka 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/jp500484aMatsuda 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.2013-0011Mori 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.2012.11.027Mori 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).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.2012.02.008Mori 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.2011.11.044Mori 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:10.1063/1.3624605Otsuka 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.2011.07.002Fujiwara 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.2011.05.028Mori 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/jp1097348Matsuda 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.2010.12.005Nozaki 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.76.73Fitzsimmons 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/jp101765mFujiwara 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.2010.02.032Fujiwara 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.2010.03.020Mori 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.2009.06.019Tsukamoto 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.2009.04.018Mori 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:10.1063/1.312724K5Zeng 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.22120Li 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).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.2008.07.091Mon 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.2008.07.011Kataoka 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.200701898Gajewski 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.2007.10.033Osanai 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.2007.12.019Mori 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.81.235Wu 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).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.20726Anjima 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.20612Mori 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.80.1335Mine 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.2007.02.072Nakashima 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).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).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/S0219633606002714Ishikawa 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.2006.09.015Ishikawa 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.2006.06.103Miyoshi 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:10.1063/1.1845392Mori 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．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．Mori H., Miyoshi E.,
Theoretical design of a new optical durable molecular switch,
Chem. Lett. 33, 758-759 (2004).
doi:10.1246/cl.2004.758Mori 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.77.687Mori 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:10.1063/1.1592505Miyoshi 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)00172-6Miyoshi 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)01656-4Mori 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).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).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).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/jp014594jMori 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
著書 Books
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）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）
ISBN978-4-315-52316-4Mochizuki 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.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.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
その他 Others
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）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）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）
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。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）。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]
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