Updated on 2024/02/02

写真a

 
MORI Hirotoshi
 
Organization
Faculty of Science and Engineering Professor
Other responsible organization
Applied Chemistry Course of Graduate School of Science and Engineering, Master's Program
Applied Chemistry Course of Graduate School of Science and Engineering, Doctoral Program
Contact information
The inquiry by e-mail is 《here
Profile
 The ultimate goal of chemistry is to freely control the "electronic state" that governs the chemical properties of molecules and create useful functional substances as we want. In recent years, efforts by theoretical chemists around the world have made it possible to accurately solve not only the Schrödinger equation but also the Dirac equation that determines the electronic state of heavy elements including relativistic effects. With the rise of machine learning, robots, and quantum computing technologies in recent years, it can be said that an era in which arbitrary substances can be freely created is imminent.  However, even if it becomes possible to freely create any substance, it does not mean that all problems in material science can be predicted. That is, the system that can be handled by quantum chemical theory is basically an "isolated system" consisting of a few molecules. On the other hand, in the real processes of creating new functional materials, various solvents and solutes are mixed and tested every day in order to achieve the desired physical properties. This is equivalent to searching for "novel physical properties as a molecular assembly", which cannot be achieved only by optimizing the physical properties of one molecule, by manually controlling the intermolecular interaction in the mixed solution. In the industrial world, it is not uncommon to mix more than ten kinds of substances depending on the desired properties and their levels, and the number of compositional combinations is infinite. As a result, it can be said that in most cases, craftsman optimization has been forced.  With the background, we are tackling theoretical chemistry research using physicochemical theories, computers, and artificial intelligence toward the goal of "creating material functions that exceed single-molecular properties". As a fundamental method to enable such researches and developments, we have produced the "model core potential (MCP) method" to accurately and easily predict the physical properties of molecules containing all elements on the periodic table, "effective fragment potential molecular dynamics (EFP-MD) method" that opens up the first-principles prediction of thermodynamic physical properties of large-scale systems, and "electronic state informatics" that links the one-molecule and the agglomerative properties. By constructing novel molecular theories and applying them to the real problems, we are challenging a wide range of research from the theoretical design of various functional materials such as functional liquids and luminescent materials to biological quantum chemistry.
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Degree

  • Dr. Eng. ( Kyushu University )

  • M. Sci. ( Kyushu University )

Education

  • 2005.9
     

    Kyushu University   Interdisciplinary Graduate School of Engineering Sciences   Department of Applied Science for Electronics and Materials   doctor course   completed

  • 2003.3
     

    Kyushu University   Graduate School of Science   Department of Chemistry   master course   completed

  • 2001.3
     

    Kyushu University   School of Science   Department of Chemistry   graduated

Research History

  • 2019.4 - Now

    Chuo University   "Department of Applied Chemistry, Faculty of Science and Engineering"   Professor

  • 2020.4 - 2022.3

    "National Institute of Natural Science, Institute for Molecular Science"   "Department of Theoretical and Computational Molecular Science, Division of Theoretical and Computational Molecular Science"   Visiting Professor   Visiting Professor

  • 2016.10 - 2020.3

    JST PRESTO (Sakigake)   Research Field of "Advanced materials informatics through comprehensive integration among theoretical, experimental, computational and data-centric sciences"   Project Researcher

  • 2015.4 - 2019.3

    Ochanomizu University   Faculty of Core Research Natural Science Division   Associate Professor

  • 2011.9 - 2019.3

    Chuo University   "Department of Applied Chemistry, Faculty of Science and Engineering"   part-time lecturer

  • 2018.12    

    University of Tsukuba   "Department of Chemistry, Faculty of Science"   part-time lecturer

  • 2012.4 - 2015.3

    Ochanomizu University   "Department of Chemistry and Biochemistry, Graduate School of Humanities and Sciences"   Associate Professor

  • 2010.4 - 2014.3

    Rikkyo University   "Department of Chemistry, Faculty of Science"   part-time lecturer

  • 2008.2 - 2012.3

    Ochanomizu University   "Division of Advanced Sciences, Ocha-dai Academic Production"   Assistant Professor

  • 2008.12    

    University of Alberta   "Department of Chemistry, Faculty of Science"   Visiting Professor

  • 2006.10 - 2008.2

    Iowa State University   Ames Laboratory   Postdoctoral Research Fellow

  • 2005.10 - 2007.3

    Kyushu University   "Graduate School of Engineering Sciences, Department of Applied Sciences for Electronics and Materials"   Japan Society for the Promotion of Science (JSPS) Research Fellowship for Young Scientists (PD)

  • 2005.4 - 2005.9

    Kyushu University   "Graduate School of Engineering Sciences, Department of Applied Sciences for Electronics and Materials"   Japan Society for the Promotion of Science (JSPS) Research Fellowship for Young Scientists (DC2)

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Professional Memberships

  • The Pharmaceutical Society of Japan

  • Japan Society of Coordination Chemistry

  • The Society of Chemical Engineers, Japan

  • Japan Society for Molecular Science

  • American Chemical Society

  • The Chemical Society of Japan

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Research Interests

  • statistical thermodynamics

  • Molecular Dynamics

  • Quantum Chemistry

  • Materials Informatics

Research Areas

  • Informatics / Computational science  / Computational science

  • Nanotechnology/Materials / Fundamental physical chemistry  / Physical chemistry

Papers

  • COSMO-RS Exploration of Highly CO2-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species Reviewed

    Shiori Watabe, Nahoko Kuroki, Hirotoshi Mori

    ACS Omega   8 ( 16 )   14478 - 14483   2023.4

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    DOI: 10.1021/acsomega.2c08250

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  • Machine Learning-Boosted Design of Ionic Liquids for CO2 Absorption and Experimental Verification Reviewed

    Nahoko Kuroki, Yuki Suzuki, Daisuke Kodama, Firoz Alam Chowdhury, Hidetaka Yamada, Hirotoshi Mori

    The Journal of Physical Chemistry B   127 ( 9 )   2022 - 2027   2023.3

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    DOI: 10.1021/acs.jpcb.2c07305

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  • Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions Reviewed International journal

    Nahoko Kuroki, Yuji Mochizuki, Hirotoshi Mori

    J. Chem. Educ.   100 ( 2 )   647 - 654   2023.1

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:ACS  

    DOI: 10.1021/acs.jchemed.2c00837

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  • On donor–acceptor-bridging intramolecular hydrogen bonds in NIR-TADF molecules Reviewed

    Fabian Weber, Hirotoshi Mori

    RSC Advances   13   3942 - 3946   2023

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    DOI: 10.1039/D2RA07450H

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  • Electronic fluctuation difference between trimethylamine N-oxide and tert-butyl alcohol in water Reviewed

    Nahoko Kuroki, Yukina Uchino, Tamon Funakura, Hirotoshi Mori

    Sci. Rep.   12   19417   2022.11

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    Although small organic molecules in cells have been considered important to control the functions of proteins, their electronic fluctuation under real physiological conditions has never been clarified due to the lack of observations. Herein, the time evolutions of the interactions in dilute aqueous trimethylamine N-oxide (TMAO) and tert-butyl alcohol (TBA) solutions were analyzed via ab initio molecular dynamics simulations accelerated with the fragment molecular theory. It has been known that TMAO and TBA have similar structures, but opposite physiological functions to stabilize and destabilize proteins. It was clarified that water dipole in the TMAO solutions are up to 1.5 times enhanced that affect protein stabilization. Understanding the solution dynamics will contribute to artificial chaperone design in next generation medicine.

    DOI: 10.1038/s41598-022-24049-0

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  • CO2/Hydrocarbon Selectivity of Trihexyl(tetradecyl)phosphonium-Based Ionic Liquids Reviewed International journal

    Yuki Suzuki, Daisuke Kodama, Hirotoshi Mori, Nahoko Kuroki, Firoz Alam Chowdhury, Hidetaka Yamada

    Ind. Eng. Chem. Res.   61 ( 44 )   16584 - 16592   2022.10

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:American Chemical Society  

    DOI: 10.1021/acs.iecr.2c02281

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  • Machine-learning assisted design principle search for singlet fission: an example study of cibalackrot Reviewed

    Fabian Weber, Hirotoshi Mori

    npj Computational Materials   8 ( 1 )   2022.8

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:Springer Science and Business Media {LLC}  

    DOI: 10.1038/s41524-022-00860-1

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  • Ultrafast Realization of Ionic Liquids with Excellent CO2 Absorption: A trinity study of machine learning, synthesis, and precision measurement

    Nahoko Kuroki, Yuki Suzuki, Daisuke Kodama, Firoz Alam Chowdhury, Hidetaka Yamada, Hirotoshi Mori

    2022.6

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    Efficient CO2 capture is indispensable for achieving a carbon-neutral society while maintaining a high quality of life. Since the discovery that ionic liquids (ILs) can absorb CO2, various solvents composed of molecular ions have been developed and their CO2 solubility has been studied. However, it is challenging to optimize these materials to realize targeted properties as the number of candidate ion combinations for designing novel ILs is of the order of 1018. In this study, electronic- structure informatics was applied as an interdisciplinary approach to quantum chemistry calculations, and combined with machine learning to search 402,114 IL candidates to identify those with better CO2 solubility than known materials. Guided by the machine-learning results, trihexyl(tetradecyl)phosphonium perfluorooctanesulfonate was synthesized and it was experimentally confirmed that this IL has higher CO2 solubility than trihexyl(tetradecyl)phosphonium bis(trifluoromethanesulfonyl)amide, which is the previous best IL for CO2 absorption. The method developed in this study could be transferable to gas-absorbing liquids in general, such as deep eutectic solvents (hydrogen-bonded mixed organic solvents in a broad sense), which also have numerous practical applications. Therefore, we believe that our method for developing functional liquids will significantly contribute to the development of a carbon-neutral society.

    DOI: 10.26434/chemrxiv-2022-t1m69

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  • Comprehensive Physical Chemistry Learning Based on Blended Learning: A New Laboratory Course Reviewed

    Nahoko Kuroki, Hirotoshi Mori

    Journal of Chemical Education   98 ( 12 )   3864 - 3870   2021.10

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    DOI: 10.1021/acs.jchemed.1c00666

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  • Room-Temperature Phosphorescence Emitters Exhibiting Red to Near-Infrared Emission Derived from Intermolecular Charge-Transfer Triplet States of Naphthalenediimide-Halobenzoate Triad Molecules. International journal

    Toshikazu Ono, Kazuki Kimura, Megumi Ihara, Yuri Yamanaka, Miori Sasaki, Hirotoshi Mori, Yoshio Hisaeda

    Chemistry (Weinheim an der Bergstrasse, Germany)   27 ( 37 )   9465 - 9465   2021.7

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    Invited for the cover of this issue is Toshikazu Ono, Yoshio Hisaeda and co-workers at Kyushu University and their collaborators at Ochanomizu University, Chuo University, and Institute for Molecular Science. The image depicts a molecular assembly structure shining like a jewel, glowing in the red-to-near infrared region. Read the full text of the article at 10.1002/chem.202100906.

    DOI: 10.1002/chem.202101685

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  • Room‐Temperature Phosphorescence Emitters Exhibiting Red to Near‐Infrared Emission Derived from Intermolecular Charge‐Transfer Triplet States of Naphthalenediimide−Halobenzoate Triad Molecules Reviewed International journal

    Toshikazu Ono, Kazuki Kimura, Megumi Ihara, Yuri Yamanaka, Miori Sasaki, Hirotoshi Mori, Yoshio Hisaeda

    Chemistry – A European Journal   27 ( 37 )   9535 - 9541   2021.4

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    Room-temperature phosphorescence (RTP) emitters have attracted significant attention. However, purely organic RTP emitters in red to near-infrared region have not been properly investigated. In this study, a series of naphthalenediimide- halobenzoate -linked molecules are synthesized, one of which exhibits efficient RTP properties, showing red to near-infrared emission in solid and aqueous dispersion. Spectroscopic studies and single-crystal X-ray diffraction analysis have shown that the difference in the stacking modes of compounds affects the optical properties, and the formation of intermolecular charge-transfer complexes of naphthalenediimide-halobenzoate moiety results in a bathochromic shift of absorption and RTP properties. The time-dependent density functional theory calculations showed that the formation of charge-transfer triplet states and the external heavy atom effect of the halogen atom enhance the intersystem crossing between excited singlet and triplet states.

    DOI: 10.1002/chem.202100906

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    Other Link: https://onlinelibrary.wiley.com/doi/full-xml/10.1002/chem.202100906

  • The ABINIT-MP Program

    Yuji Mochizuki, Tatsuya Nakano, Kota Sakakura, Yoshio Okiyama, Hiromasa Watanabe, Koichiro Kato, Yoshinobu Akinaga, Shinya Sato, Jun-inchi Yamamoto, Katsumi Yamashita, Tadashi Murase, Takeshi Ishikawa, Yuto Komeiji, Yuji Kato, Naoki Watanabe, Takashi Tsukamoto, Hirotoshi Mori, Koji Okuwaki, Shigenori Tanaka, Akifumi Kato, Chiduru Watanabe, Kaori Fukuzawa

    Recent Advances of the Fragment Molecular Orbital Method   53 - 67   2021

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    Publishing type:Part of collection (book)   Publisher:Springer Singapore  

    DOI: 10.1007/978-981-15-9235-5_4

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  • 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 Reviewed International journal

    Abe K, Nakada A, Matsumoto T, Uchijyo D, Mori H, Chang, H-C

    J. Org. Chem.   86 ( 1 )   959 - 969   2020.11

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    Exploring new types of photochemical reactions is of great interest in the field of synthetic chemistry. Although excited-state hydrogen detachment (ESHD) represents a promising prospective template for additive-free photochemical reactions, applications of ESHD in a synthetic context remains scarce. Herein, we demonstrate the expansion of this photochemical reaction toward oligomerization, disulfidation, and regioselective C(sp2)-H carboxylation of aromatic alcohols, thiols, and amines. In the absence of any radical initiators in tetrahydrofuran upon irradiation with UV light (λ = 280 or 300 nm) under an atmosphere of N2 or CO2, thiols and catechol afforded disulfides and oligomers, respectively, as main products. Especially, the photochemical disulfidation proceeded highly selectively with the NMR and quantum yields of up to 69 and 0.46%, respectively. In stark contrast, the photolysis of phenylenediamines and aminophenols results in photocarboxylation in the presence of CO2 (1 atm). p-Aminophenol was quantitatively carboxylated by photolysis for 17 h with a quantum yield of 0.45%. Furthermore, the photocarboxylation of phenylenediamines and aminophenols proceeds in a highly selective fashion on the aromatic C(sp2)-H bond next to a functional group, which is directed by the site-selective ESHD of the functional groups for the formation of aminyl and hydroxyl radicals.

    DOI: 10.1021/acs.joc.0c02456

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  • Cyclic heterometallic interactions formed from a flexible tripeptide complex showing effective antiferromagnetic spin coupling Reviewed

    Miyake R, Suganuma E, Kimura S, Mori H, Okabayashi J, Kusamoto T

    Angew. Chem. Intl. Ed.   2020.11

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  • Theoretical Strategy for Improving CO2 Absorption of Mixed Ionic Liquids Focusing on the Anion Effect: A Comprehensive COSMO-RS Study Reviewed

    Nahoko Kuroki, Shunta Maruyama, Hirotoshi Mori

    Industrial & Engineering Chemistry Research   59 ( 18 )   8848 - 8854   2020.5

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    DOI: 10.1021/acs.iecr.0c00488

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  • Statistical thermodynamics database construction to search for novel ionic liquids with gas selectivity Invited Reviewed

    Masuda C, Kuroki N, Mori H

    J. Comput. Chem. Jpn.   18   217 - 220   2020.3

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    Authorship:Last author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:Journal of Computer Chemistry, Japan  

    DOI: 10.2477/jccj.2019-0046

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  • Development of Helical Aromatic Amide Foldamers with a Diphenylacetylene Backbone Reviewed

    Ko Urushibara, Tatsunori Yamada, Akihiro Yokoyama, Hirotoshi Mori, Hyuma Masu, Isao Azumaya, Hiroyuki Kagechika, Tsutomu Yokozawa, Aya Tanatani

    The Journal of Organic Chemistry   2020.2

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    DOI: 10.1021/acs.joc.9b02758

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  • Synthesis, X-ray structure, photophysical properties, and theoretical studies of six-membered cyclometalated iridium(III) complexes: revisiting Ir(pnbi)2(acac) Reviewed

    Yamada K, Mori H, Sugaya T, Tadokoro M, Maeba J, Nozaki K, Haga M

    Dalton Trans.   48   15212 - 15219   2019.9

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:Royal Society of Chemistry  

    DOI: 10.1039/c9dt03392k

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  • Applicability of Effective Fragment Potential Version 2-Molecular Dynamics (EFP2-MD) Simulations for Predicting Dynamic Liquid Properties Including the Supercritical Fluid Phase Reviewed

    Nahoko Kuroki, Hirotoshi Mori

    The Journal of Physical Chemistry B   123 ( 1 )   194 - 200   2019.1

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:American Chemical Society (ACS)  

    Effective fragment potential version 2-molecular dynamics (EFP2-MD) simulations, where the EFP2 is a polarizable force field based on ab initio electronic structure calculations, were applied to predict the static and dynamic liquid properties of compressed liquid NH3. By analyzing the temperature dependence of the radial distribution function, the autocorrelation functions of velocity (Cv(t)) and reorientation (Cr(t)), and the self-diffusion constant, we clarified that the ab initio EFP2 force field can effectively describe the properties of compressed liquids. These descriptions can be performed with at least semiquantitative accuracy and at a sufficiently low computational cost. In the EFP2-MD protocol, no force field training is required. This training is mandatory when simulating liquid properties with classical MD techniques (especially in extreme conditions with high pressures and temperatures). EFP2-MD is a promising technique for predicting the physicochemical properties of novel functional compressed liquids, including supercritical fluid phase properties.

    DOI: 10.1021/acs.jpcb.8b07446

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  • Synthesis and Conformational Analysis of Alternately N-Alkylated Aromatic Amide Oligomers Reviewed

    Urushibara, Ko, Masu, Hyuma, Mori, Hirotoshi, Azumaya, Isao, Hirano, Tomoya, Kagechika, Hiroyuki, Tanatani, Aya

    JOURNAL OF ORGANIC CHEMISTRY   83 ( 23 )   14338 - 14349   2018.12

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    Alternately N-alkylated aromatic amides such as 1–3 bearing various side chains were designed and synthesized as novel helical foldamers. The CD spectra of oligomers with chiral side chains showed a positive Cotton effect, which indicates that these oligomers take helical conformations in solution. The CD intensity gradually increased with increasing chain length, and pentamer 3d showed remarkably strong CD signals in chloroform. The absorption maxima of the UV spectra were increasingly red shifted with increasing chain length, in contrast to the case of poly(p-N-alkylbenzamide)s. Structure optimization of the oligomers based on the crystal structure of 1a as the monomer unit supported the formation of helical structure with a large cavity and also suggested intramolecular hydrogen bond formation between secondary amides. The results of calculation were consistent with the observed spectroscopic features.

    DOI: 10.1021/acs.joc.8b02045

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  • Stereoselective interactions as manifested by vibrational circular dichroism spectra: the interplay between chiral metal complexes co-adsorbed in a montmorillonite clay Reviewed International journal

    Sato, Hisako, Takimoto, Kazuyoshi, Mori, Hirotoshi, Yamagishi, Akihiko

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS   20 ( 39 )   25421 - 25427   2018.10

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    Alternately N-alkylated aromatic amides such as 1–3 bearing various side chains were designed and synthesized as novel helical foldamers. The CD spectra of oligomers with chiral side chains showed a positive Cotton effect, which indicates that these oligomers take helical conformations in solution. The CD intensity gradually increased with increasing chain length, and pentamer 3d showed remarkably strong CD signals in chloroform. The absorption maxima of the UV spectra were increasingly red shifted with increasing chain length, in contrast to the case of poly(p-N-alkylbenzamide)s. Structure optimization of the oligomers based on the crystal structure of 1a as the monomer unit supported the formation of helical structure with a large cavity and also suggested intramolecular hydrogen bond formation between secondary amides. The results of calculation were consistent with the observed spectroscopic features.

    DOI: 10.1039/c8cp04753g

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  • Conformational Properties of Aromatic Oligoamides Bearing Pyrrole Rings Reviewed

    Yukiko Tojo, Ko Urushibara, Sawori Yamamoto, Hirotoshi Mori, Hyuma Masu, Mayumi Kudo, Tomoya Hirano, Isao Azumaya, Hiroyuki Kagechika, Aya Tanatani

    Journal of Organic Chemistry   83 ( 8 )   4606 - 4617   2018.4

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    N-Alkylbenzanilides generally exist in cis conformation both in the crystalline state and in various solvents, and this cis conformational preference can be utilized to construct dynamic helical oligoamides. Here, we synthesized the pyrrole-containing amides 2-5 and their oligomers 6-8 and examined their conformations in the crystalline state and in solution. All the N-methylated amides showed cis conformational preference in solution, but the ratio of the cis isomer was decreased when the amide bond was attached at the 4-position of the pyrrole ring, probably because the destabilization of the trans conformer due to electronic repulsion between the pyrrole π electrons and the amide carbonyl lone-pair electrons is reduced due to the small torsion angle between the 5-membered N-pyrrole and the amide bond. In the crystalline state, N-methylated amides showed cis structure, except for compound 5, and cis conformational preference was observed for the pyrrole amides. The CD spectra of oligoamides 15-18 bearing chiral N-substituents were consistent with the presence of dynamic and well-defined chiral foldamers, which were structurally distinct from N-alkylated poly(p-benzamide)s 1.

    DOI: 10.1021/acs.joc.8b00349

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  • Applicability of effective fragment potential version 2 – Molecular dynamics (EFP2-MD) simulations for predicting excess properties of mixed solvents Reviewed

    Nahoko Kuroki, Hirotoshi Mori

    Chemical Physics Letters   694   82 - 85   2018.2

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:Elsevier BV  

    Effective fragment potential version 2 - molecular dynamics (EFP2-MD) simulations, where the EFP2 is a polarizable force field based on ab initio electronic structure calculations were applied to water-methanol binary mixture. Comparing EFP2s defined with (aug-)cc-pVXZ (X = D,T) basis sets, it was found that large sets are necessary to generate sufficiently accurate EFP2 for predicting mixture properties. It was shown that EFP2-MD could predict the excess molar volume. Since the computational cost of EFP2-MD are far less than ab initio MD, the results presented herein demonstrate that EFP2-MD is promising for predicting physicochemical properties of novel mixed solvents.

    DOI: 10.1016/j.cplett.2018.01.042

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  • Origin of high oxygen reduction reaction activity of Pt-12 and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters Reviewed

    Kasumi Miyazaki, Hirotoshi Mori

    SCIENTIFIC REPORTS   7   2017.3

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:NATURE PUBLISHING GROUP  

    In the present study, methods to enhance the oxygen reduction reaction (ORR) activity of sub-nanosized Pt clusters were investigated in a theoretical manner. Using ab initio molecular dynamics and Monte Carlo simulations based on density functional theory, we have succeeded in determining the origin of the superior ORR activity of Pt-12 compared to that of Pt-13. That is, it was clarified that the electronic structure of Pt-12 fluctuates to a greater extent compared to that of Pt-13, which leads to stronger resistance against catalyst poisoning by O/OH. Based on this conclusion, a set of sub-nanosized Pt-alloy clusters was also explored to find catalysts with better ORR activities and lower financial costs. It was suggested that Ga4Pt8, Ge4Pt8, and Sn4Pt8 would be good candidates for ORR catalysts.

    DOI: 10.1038/srep45381

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  • Effective Fragment Potential Version 2-Molecular Dynamics (EFP2-MD) Simulation for Investigating Solution Structures of Ionic Liquids Reviewed

    Nahoko Kuroki, Hirotoshi Mori

    CHEMISTRY LETTERS   45 ( 8 )   1009 - 1011   2016.8

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:CHEMICAL SOC JAPAN  

    Radial distribution functions (RDFs) of imidazolium-based ionic liquids were evaluated by adopting effective fragment potential version 2 - molecular dynamics simulation (EFP2-MD), whose force fields were defined by a set of simple ab initio quantum chemical calculations for each ionic fragment. It was found that EFP2-MD could reproduce RDFs of ion pairs much faster than ab initio MD without losing chemical accuracy. This means that EFP2-MD has a potential to predict and design thermodynamic properties of novel ionic liquids.

    DOI: 10.1246/cl.160366

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  • Theoretical study on crystal-facet dependency of hydrogen storage rate for shape controlled Pd nano particles Reviewed

    Aya Matsuda, Hirotoshi Mori

    CHEMICAL PHYSICS LETTERS   644   255 - 260   2016.1

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:ELSEVIER SCIENCE BV  

    Pd nano-octahedron absorbs hydrogen gas faster than Pd nano-cube. This means that H-absorption rate of Pd nanoparticles can be controlled by their structural design. For further design of nano materials for H-absorption, it is important to understand tuning mechanism of H-absorption achieved in shape-controlled Pd nano particles. In this study, kinetics of H-absorption into Pd nano-octahedron and Pd nano-cube were investigated by electronic structure calculation and molecular dynamics simulation. Both simulations well support experimental observation. It was clarified that the shape dependency in H-absorption of the Pd nanoparticles originates from difference in H-invasion process from surface to the inside. (C) 2015 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.cplett.2015.11.021

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  • Fragment molecular orbital-based molecular dynamics study on hydrated Ln(III) ions Reviewed

    Fujiwara, Takayuki, Mori, Hirotoshi, Komeiji, Yuto, Mochizuki, Yuji

    JPS CONF. PROC.   5 ( 1 )   2015

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  • Theoretical Study on the Hydration Structure of Divalent Radium Ion Using Fragment Molecular Orbital-Molecular Dynamics (FMO-MD) Simulation Reviewed

    Aya Matsuda, Hirotoshi Mori

    JOURNAL OF SOLUTION CHEMISTRY   43 ( 9-10 )   1669 - 1675   2014.10

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:SPRINGER/PLENUM PUBLISHERS  

    Using fragment molecular orbital-molecular dynamics (FMO-MD) simulation at the FMO3-HF/6-31G(d,p) level, the hydration of a Ra2+ ion was theoretically investigated. The first peaks of the radial distribution function (RDF) for Ra-O and Ra-H lengths were predicted to be 2.85 and 3.45 a"<< with broad envelopes in the ranges of 2.5-3.5 and 2.8-4.3 a"<<, respectively. The broad peaks shows that the first hydration shell of Ra2+ is much more flexible than those in the other hydrated divalent alkaline earth metal ions, i.e., Ra2+ is a structure-breaking ion. The hydration number of Ra2+ was predicted to be 8.1. From the angular distribution function (ADF), it was clarified that the octa hydrated Ra2+ ion has a flexible square antiprism structure at room temperature.

    DOI: 10.1007/s10953-014-0235-7

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  • Electronic Structures of Platinum(II) Complexes with 2-Arylpyridine and 1,3-Diketonate Ligands: A Relativistic Density Functional Study on Photoexcitation and Phosphorescent Properties Reviewed

    Mie Tanaka, Hirotoshi Mori

    JOURNAL OF PHYSICAL CHEMISTRY C   118 ( 23 )   12443 - 12449   2014.6

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    The electronic structures of heteroleptic cyclometalated platinum(II) complexes a-f with 2-arylpyridine derivatives and 1,3-bis(3,4-dibutoxyphenyl)propane-1,3-dione which are candidate materials for phosphorescent organic electroluminescent diodes (OLEDs) were theoretically investigated using relativistic density functional theory (DFT) calculations including spin-orbit effects. The electronic excitation bands and phosphorescent emission wavelengths of the complexes were theoretically calculated and compared with the corresponding experimental results. It was theoretically confirmed that the color of the phosphorescent emission is controlled by the pi-pi* electronic excited state localized on each 2-arylpyridine derivative ligand. Our calculations also gave good predictions for spectral red shifts originating from excimer formations for a-f.

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  • A quantum chemical study on hydration of Ra(II): Comparison with the other hydrated divalent alkaline earth metal ions Reviewed

    Matsuda, Aya, Mori, Hirotoshi

    JOURNAL OF COMPUTATIONAL CHEMISTRY JAPAN   13 ( 1 )   105 - 115   2014.3

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    The thermodynamic properties and electronic structure of hydrated Ra2+ have been investigated using ab initio quantum chemical calculations that apply the relativistic model core potential method and compared with those of the other hydrated divalent alkaline earth metal ions (Mg2+, Ca2+, Sr2+, and Ba2+). The solvation free energies calculated for [Ra (H2O)n]2+ (n = 1–9) in a continuum dielectric media (semi-continuum model) showed that the hydration number of Ra2+ is in the range of 7–9. Natural population analysis (NPA), natural bond orbital (NBO) analysis and localized molecular orbital energy decomposition analysis (LMO-EDA) showed that the dominant interaction between hydrated Ra2+ ions and solvent water molecules is electrostatic interaction to form coordination bonds which have a strong ionic bond character. On the other hand, not only electrostatic interaction but also covalent interaction accompanying charge-transfer from solvent water molecules to the central ion are important in the interaction between hydrated Mg2+ or Ca2+ (lighter divalent alkaline earth metal ions) and solvent water molecules.

    DOI: 10.2477/jccj.2013-0011

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  • Fragment molecular orbital−based molecular dynamics (FMO-MD) simulations on hydrated Cu(II) ion Reviewed

    Yuji Kato, Takayuki Fujiwara, Yuto Komeiji, Tatsuya Nakano, Hirotoshi Mori, Yoshio Okiyama, Yuji Mochizuki

    Chem-Bio Informatics Journal   14 ( 0 )   1 - 13   2014

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    A simulation protocol based on fragment molecular orbital−based molecular dynamics (FMO-MD) was applied to a droplet model consisting of a divalent copper ion and 64 water molecules. The total energy and forces were evaluated at the unrestricted Hartree-Fock (UHF) level with three-body fragment correction (FMO3). Two MD runs were performed: one with a six-coordination setting and the other with a five-coordination setting in the first hydration shell. Both runs resulted in the main peak position of the Cu-O radial distribution function at 2.02 Å, in reasonable agreement with the experimental data. The O-Cu-O angular distribution function showed different characteristics between the two cases.

    DOI: 10.1273/cbij.14.1

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  • Importance of spin-orbit coupling effect and solvent effect in electronic transition assignments of Pt-II complexes: In the case of cis/trans-[(PtCl2)-Cl-II(NH3)(2)] Reviewed

    Hirotoshi Mori, Ryohei Kojima, Yuji Mochizuki, Waka Uenohara, Izumi Umezawa, Nobuyuki Matsushita

    JOURNAL OF MOLECULAR STRUCTURE   1035   218 - 223   2013.3

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    Electronic excitation spectra of cis-platin (cis-[(PtCl2)-Cl-II(NH3)(2)]), which is a well-known antitumor drug, and trans-platin (trans-[(PtCl2)-Cl-II(NH3)(2)]) were experimentally observed and theoretically analyzed using ab initio spin-orbit CASPT2 (SO-CASPT2) calculations. Cis-platin showed two series of absorption bands in the wavelength regions of 250-350 nm and 350-450 nm. On the other hand, trans-platin showed three series of absorption bands in the wavelength regions of 260-280 nm, 300-340 nm and 360-400 nm. Comparing SO-CASPT2 calculations at the optimum structures in gas-phase conditions with those in DMF solvent, which were obtained by PCM implicit solvation model, it was clarified that both spin-orbit effect and solvent effect cannot be negligible even for quantitative assignments of electronic excitation spectra of cis/trans-platin. (c) 2012 Elsevier B.V. All rights reserved.

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  • Electronic band structure calculations on thin films of the L2(1) full Heusler alloys X2YSi (X, Y = Mn, Fe, and Co): Toward spintronic materials Reviewed

    Hirotoshi Mori, Yosuke Odahara, Daisuke Shigyo, Tsuyoshi Yoshitake, Eisaku Miyoshi

    THIN SOLID FILMS   520 ( 15 )   4979 - 4983   2012.5

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    To design half-metallic materials in thin film form for spintronic devices, the electronic structures of full Heusler alloys (Mn2FeSi, Fe2MnSi, Fe2FeSi, Fe2CoSi, and Co2FeSi) with an L2(1) structure have been investigated using density functional theory calculations with Gaussian-type functions in a periodic boundary condition. Considering the metal composition, layer thickness, and orbital symmetries, a 5-layered Co2FeSi thin film, whose surface consists of a Si layer, was found to have stable half-metallic nature with a band gap of ca. 0.6 eV in the minority spin state. Using the group theory, the difference between electronic structures in bulk and thin film conditions was discussed. (C) 2012 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.tsf.2012.03.045

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  • Differences in hydration between cis- and trans-platin: Quantum insights by ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) Reviewed

    Hirotoshi Mori, Natsumi Hirayama, Yuto Komeiji, Yuji Mochizuki

    COMPUTATIONAL AND THEORETICAL CHEMISTRY   986   30 - 34   2012.4

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    Differences in hydration between cis- and trans-platin were investigated using ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations. Analyzing quantum charge fluctuation in water, we found that the Pt-Cl bond fluctuation of cis/trans-platin, which is important for activating their anticancer functions, was induced by charge transfer interaction between an anti-bonding pi(Pt-Cl) orbital of platin complex and unoccupied orbital of solvent water molecules. The hydration number of Cl ligand in the first hydration shell was found to be larger for cis-platin than for trans-platin due to their difference in charge distribution. Our FMO-MD simulations showed that the amplitude of the Pt-Cl bond fluctuation is larger in hydrated cis-platin than in hydrated trans-platin. (C) 2012 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.comptc.2012.02.008

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  • Assessment of chemical core potentials for the computation on enthalpies of formation of transition-metal complexes Reviewed

    Hirotoshi Mori, Tao Zeng, Mariusz Klobukowski

    CHEMICAL PHYSICS LETTERS   521   150 - 156   2012.1

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    We found that pseudopotentials, used with a recent novel hybrid meta-GGA density functional proposed by Zhao and Truhlar (M06) and density functionals applying long-range correction term (LC-BLYP, LC-BOP), exhibit very good accuracy in predicting thermochemical properties for a wide range of transition-metal complexes. The performance for thermochemistry of transition-metal complexes strongly depends on the valence-only chemical core potential basis sets used in the density functional theory (DFT) calculations. Recent chemical core potentials can be used for the theoretical thermochemistry of transition-metal complexes with an accuracy of about 20 kcal mol(-1). (C) 2011 Elsevier B.V. All rights reserved.

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  • Density functional theory calculations of iodine cluster anions: Structures, chemical bonding nature, and vibrational spectra Reviewed

    Miho Otsuka, Hirotoshi Mori, Hitomi Kikuchi, Keiko Takano

    COMPUTATIONAL AND THEORETICAL CHEMISTRY   973 ( 1-3 )   69 - 75   2011.10

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    Structures, chemical bonding nature, and vibrational properties of polyiodide anion species (I(n)(-); n = 3, 5, 7) are investigated by means of density functional theory calculations (B3PW91/MCPtzp+). All polyiodide anion species are predicted to have single or branched chain structures. Natural bond orbital (NBO) analyses of I(n)(-) (n = 5, 7) isomers clearly show that the polyiodide species consists of I(2) and linear I(3)(-) units. A comparison of theoretically predicted Raman spectra with experimental reports revealed the existence of I(n)(-) (n = 5, 7) isomers with three-center four-electron (3c-4e) bonds. (C) 2011 Elsevier B.V. All rights reserved.

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  • Theoretical study on vibrational circular dichroism spectra of tris(acetylacetonato)metal(III) complexes: Anharmonic effects and low-lying excited states Reviewed

    Hirotoshi Mori, Akihiko Yamagishi, Hisako Sato

    JOURNAL OF CHEMICAL PHYSICS   135 ( 8 )   2011.8

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    The open-shell density functional theory calculations with M06 exchange-correlation functional and all-electron Douglas-Kroll second order scalar relativistic correction were performed to interpret the vibrational circular dichroism (VCD) spectra of four kinds of tris(acetylacetonato) metal(III), [M(III)(acac)(3)] (acac = acetylacetonato, M = Ru, Cr, Co, and Rh). It was deduced that the experimental spectra were well reproduced by the calculation with harmonic approximation in case of [Co(III)(acac)(3)] (d(6); S = 0), [Rh(III)(acac)(3)] (d(6); S = 0), and [Ru(III)(acac)(3)] (d(5); S = 1/2). In case of [Cr(III)(acac)(3)] (d(3); S = 3/2), anharmonic effects should be taken into account to predict the accurate vibrational frequencies of closely located modes. Time-dependent density functional theory calculations were performed to estimate the contribution of excited states in the VCD spectra. As a consequence, the presence of the low-lying excited states was predicted for [Ru(III)(acac)(3)] alone, which agreed with the experimental observation. (C) 2011 American Institute of Physics. [doi:10.1063/1.3624605]

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  • 4f-in-core model core potentials for trivalent lanthanides Reviewed

    Takayuki Fujiwara, Hirotoshi Mori, Yuji Mochizuki, You Osanai, Eisaku Miyoshi

    CHEMICAL PHYSICS LETTERS   510 ( 4-6 )   261 - 266   2011.7

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    4f-in-core large-core model core potentials (LC-MCP), in which the effects of open shell 4f electrons as well as those of other electrons up to 4d were replaced with MCPs, were developed for the lanthanide trivalent ions. In order to achieve desired accuracy, the LC-MCPs were calibrated using static quantum-chemical calculations for LnF(3), and tested by ab initio molecular dynamics simulation on the hydration dynamics of La(3+). Comparing calculated results using the 4f-in-core LC-MCPs with those employing 4f-in-valence MCPs, we found that the 4f-in-core LC-MCPs require less computational costs than the 4f-in-valence MCPs with keeping enough accuracy for describing chemical properties of trivalent lanthanide systems. (C) 2011 Elsevier B. V. All rights reserved.

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  • A Theoretical Study of the Physicochemical Mechanisms Associated with DNA Recognition Modulation in Artificial Zinc-Finger Proteins Reviewed

    Hirotoshi Mori, Kaori Ueno-Noto

    JOURNAL OF PHYSICAL CHEMISTRY B   115 ( 16 )   4774 - 4780   2011.4

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    The DNA-binding ability of the zinc-finger (ZF) protein and the modulation of its affinity to DNA through amino acid mutations were theoretically investigated. Classical molecular dynamics and energy decomposition analysis based on large-scale ab mitio fragment molecular orbital calculations were Used to obtain the DNA binding affinities: of wild type and three: mutant ZFs. Calculated bin ding :free energies qualitatively well explained the DNA binding affinity modulation experimentally observed by Dhanasekaran et al. [Dhamisekaran, M.; et;al., Biochemistry 2007, 46, 7506-7513]. It had been considered that only the alpha-helix domain in the ZF plays an important role in DNA recognition; however, our results clearly show that the N-terminal regions, BR.1 and BR2, also play important roles in DNA recognition.

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  • Comparison of Inhibitory Activities of Stereo-Isomers of Cyclic Phosphatidic Acid (cPA) on Autotaxin Reviewed

    Emi Nozaki, Mari Gotoh, Shuwa Hanazawa, Hirotoshi Mori, Susumu Kobayashi, Kimiko Murakami-Murofushi

    CYTOLOGIA   76 ( 1 )   73 - 80   2011.3

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    Cyclic phosphatidic acid (cPA) has a similar structure to that of lysophosphatidic acid (LPA), but possesses distinct biological functions. For example, cPA suppresses cancer cell invasion and metastasis through the inhibition of autotaxin (ATX) and transient activation of low molecular weight GTPase, RhoA. We designed and chemically synthesized several metabolically stabilized derivatives of cPA, and revealed that 2-carba-cPA was the most potent inhibitor of cancer cell invasion and metastasis. We have developed a novel method of 2ccPA enantiomeric synthesis, and here we examined the effects of natural (R)-cPA, both enantiopure 2ccPA, and (S)-3ccPA (corresponding to the configuration of (R)-2ccPA) on ATX. We also predicted the effects of (R)-cPA, (R)-2ccPA and (S)-3ccPA on ATX activity by combined quantum mechanics and molecular mechanics (QM/MM) computational methods. By these methods, we demonstrated that 2ccPA was the most potent inhibitor on ATX, and the chirality of 2ccPA was not involved in ATX inhibition. These results suggest that racemic-2ccPA may be utilized as an effective compound for cancer therapeutics.

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

    Aya Matsuda, Hirotoshi Mori

    CHEMICAL PHYSICS   380 ( 1-3 )   48 - 53   2011.2

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    The potential energy surface corresponding to the reaction of lanthanide mono-cations (Ln(+); Ln = Ce-Yb) with CH(3)F has been investigated using density functional theory calculations. In the initial step of the C-F activation reaction, Ln(+) directly coordinates to the F atom of CH(3)F, and forms same [Ln center dot center dot center dot F center dot center dot center dot CH(3)](+) type transition state structures with an accompanying electron-transfer from the Ln(+) to the F atom. Performing intrinsic reaction coordinate calculations from the transition states, we found that all Ln(+) reactions can be classified into one of two different reaction mechanisms, "harpoon-like'' and "insertion-elimination'', which were experimentally proposed by Cohrnel et al. and Konayagi et al., respectively. The two mechanisms have been proposed exclusive to each other. Our results show that both reaction mechanisms are possible in Ln(+) reaction systems. (C) 2010 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.chemphys.2010.12.005

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  • Model Core Potential and All-Electron Studies of Molecules Containing Rare Gas Atoms Reviewed

    Amelia Fitzsimmons, Hirotoshi Mori, Eisaku Miyoshi, Mariusz Klobukowski

    JOURNAL OF PHYSICAL CHEMISTRY A   114 ( 33 )   8786 - 8792   2010.8

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    Molecules HRgF (Rg = Ar, Kr, Xe, Rn) were studied at levels of theory that included electron correlation, taking relativistic effects into account either by using the recently developed parametrization of the extended model core potentials and basis sets or by using the Douglas-Kroll method with all-electron basis sets. Charge distributions were calculated according to Mulliken, Lowdin, and natural bond orbital methods of population analysis and the results of these methods were compared, confirming that bonding in these molecules corresponds to interaction between the fluoride anion and the RgH(+) moiety In contrast to previously reported results, the present calculations show that the radon compound, HRnF, is more stable than compounds of the lighter congeners Trends in the first ionization energies, bond lengths, energies of formation and decomposition, and harmonic vibrational frequencies were discussed and found to be consistent with the periodic trends of the atomic properties of the rare gas atoms.

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

    Takayuki Fujiwara, Hirotoshi Mori, Yuji Mochizuki, Hiroshi Tatewaki, Eisaku Miyoshi

    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM   949 ( 1-3 )   28 - 35   2010.6

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    We performed geometry optimization calculations and ab initio molecular dynamics calculations for hydration models of trivalent ions, Y(3+), La(3+), Gd(3+), and Lu(3+), by using molecular orbital calculations to examine the so-called gadolinium break. The geometry optimization calculations revealed that the M-O distances of Y(H(2)O)(8)(3+), Lu(H(2)O)(8)(3+), and La(H(2)O)(9)(3+) calculated at the MP2 level were 2.39 angstrom, 2.36 angstrom, and 2.63 angstrom, respectively, which agreed well with observed values. The calculated Gd-O distance (2.44 angstrom) of Gd(H(2)O)(8)(3+) also agrees reasonably well with the existing observed values. The differences in the M-O distances arise from the differences in the ionic radii. When the coordination number increased, the degree of decrease in the M-O binding energies per bond (B.E.) occurred in the following order: La(3+) < Gd(3+) < Y(3+) < Lu(3+). This order is consistent with the order of the ionic radii's inverse. In ab initio molecular dynamics calculations, by using the Y(H(2)O)(24)(3+) model we could realize the hydration structure where eight water molecules are located around the Y(3+) ion. By using the bigger model of La(H(2)O)(64)(3+), the experimentally suggested structure coordinated by nine water molecules was reproduced. (C) 2010 Elsevier B.V. All rights reserved.

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  • Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion Reviewed

    Takayuki Fujiwara, Yuji Mochizuki, Yuto Komeiji, Yoshio Okiyama, Hirotoshi Mori, Tatsuya Nakano, Eisaku Miyoshi

    Chemical Physics Letters   490 ( 1-3 )   41 - 45   2010.4

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    Recently, the method of fragment molecular orbital-based molecular dynamics (FMO-MD) was enhanced by including the three-body corrections (FMO3) [Y. Komeiji, Y. Mochizuki, T. Nakano, Chem. Phys. Lett. 484 (2010) 380]. This simulation protocol was applied to a droplet model consisting of a divalent zinc ion and 64 water molecules, in order to investigate the hydration structure in ab initio fashion. The first peak position of the Zn–O radial distribution function (RDF) was evaluated to be 2.05 Å at the FMO3-HF/6-31G level of theory, which was in agreement with an X-ray value of 2.06 ± 0.02 Å. The coordination number was evaluated to be 6, corresponding to an octahedral coordination.

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  • Calibration of New Model Core Potentials for Main Group Elements Reviewed

    Tao Zeng, Hirotoshi Mori, Eisaku Miyoshi, Mariusz Klobukowski

    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   109 ( 14 )   3235 - 3245   2009.11

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    Three newly developed families of model core potentials (MCPs) for the main group elements were calibrated in extensive calculations. In the calibration, 90 closed-shell molecules of the main group elements from Li to Rn, with noble gases being excluded, were optimized using the MCPs at different levels of correlation. The optimized structural parameters were compared with the experimental values and the errors were evaluated. The distributions of the errors were studied, and diagnostic conclusions on the efficacies of the MCPs were obtained. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 3235-3245, 2009

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  • Revised model core potentials for third-row transition-metal atoms from Lu to Hg Reviewed

    Hirotoshi Mori, Kaori Ueno-Noto, You Osanai, Takeshi Noro, Takayuki Fujiwara, Mariusz Klobukowski, Eisaku Miyoshi

    CHEMICAL PHYSICS LETTERS   476 ( 4-6 )   317 - 322   2009.7

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    We have produced new relativistic model core potentials (spdsMCPs) for the third-row transition-metal atoms from Lu to Hg explicitly treating explicitly 5s and 5p electrons in addition to 5d and 6s electrons in the same manner for the first- and second-row transition-metal atoms given in the previous Letters [Y. Osanai, M. S. Mon, T. Noro, H. Mori, H. Nakashima, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 452 (2008) 210; Y. Osanai, E. Soejima, T. Noro, H. Mori, M. S. Mon, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 463 (2008) 230]. Using suitable correlating functions with the split-valence MCP functions, we demonstrate that the present MCP basis sets show reasonable performance in describing the electronic structures of atoms and molecules, bringing about accurate excitation energies for atoms and proper spectroscopic constants for Au(2), Hg(2), and AuH. (C) 2009 Elsevier B.V. All rights reserved.

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  • Adaptive Application Composition in Quantum Chemistry Reviewed

    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

    Argonne National Laboratory Preprint ANL/MCS-P1575-0209, to appear in the 5th International Conference on the Quality of Software Architectures (QoSA 2009)   2009.6

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  • Theoretical quest for photoconversion molecules having opposite directions of the electric dipole moment in S-0 and S-1 states Reviewed

    Hirotoshi Mori, Kouichi Takeshita, Eisaku Miyoshi, Nobuhiro Ohta

    JOURNAL OF CHEMICAL PHYSICS   130 ( 18 )   2009.5

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    Ab initio calculations at the level of CASPT2 with Dunning's correlation consistent cc-pVXZ (X=D, T, Q) basis sets have been carried out for pyrimidine, quinoxaline, phthalazine, and their substituted compounds to find candidates that show a change in the direction of the electric dipole moment for the S-0 -> S-1 transition. The present calculations reveal that 6,7-difluorophthalazine and 6,7-dichlorophthalazine are strong candidates having a large and clear change in the direction of the electric dipole moment on the S-0 -> S-1 transition.

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  • CASSCF and CASPT2 calculations for lanthanide trihalides LnX(3) using model core potentials Reviewed

    Shinya Tsukamoto, Hirotoshi Mori, Hiroshi Tatewaki, Eisaku Miyoshi

    CHEMICAL PHYSICS LETTERS   474 ( 1-3 )   28 - 32   2009.5

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    We have carried out systematic CASSCF and CASPT2 calculations for the ground states of lanthanide trihalides, LnX(3) (Ln = Ce-Yb, X = F, Cl, Br, and I), using model core potentials to investigate the effects of static and dynamic electron correlations on the structures of these molecules. Dynamic electron correlation is found to be indispensable for obtaining reliable bond distances in these molecules. Static electron correlation has little effect on bond distances, although the ground states of LnX(3) (Ln = Pr, Nd, Pm, Sm, Dy, Ho, Er, and Tm) have more than two major electronic configurations. (C) 2009 Elsevier B. V. All rights reserved.

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  • Theoretical study of low-lying electronic states of Mn(2) using a newly developed relativistic model core potential Reviewed

    Ma San Mon, Hirotoshi Mori, Eisaku Miyoshi

    CHEMICAL PHYSICS LETTERS   462 ( 1-3 )   23 - 26   2008.9

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    We investigated the electronic structure of low-lying electronic states of Mn(2) using a newly developed relativistic model core potential (spdsMCP). Calculations were performed at complete active space self-consistent field (CASSCF) and second-order multiconfiguration quasidegenerate perturbation theory (MCQDPT2) levels. The MCQDPT2 calculations reveal that the 1 Sigma g(+) state is the ground state. Calculated spectroscopic constants are very similar to the results of recent all-electron calculations and experimental values, indicating that the spdsMCP works well for Mn(2), which requires a highly correlated calculation. The wave functions of low-lying states are also analyzed at the CASSCF level. (C) 2008 Elsevier B. V. All rights reserved.

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  • Revised model core potentials for second-row transition metal atoms from Y to Cd Reviewed

    You Osanai, Eiko Soejima, Takeshi Noro, Hirotoshi Mori, Ma San Mon, Mariusz Klobukowski, Eisaku Miyoshi

    CHEMICAL PHYSICS LETTERS   463 ( 1-3 )   230 - 234   2008.9

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    We have produced new relativistic model core potentials (spdsMCPs) for the second-row transitionmetal atoms from Y to Cd treating explicitly 4s and 4p electrons in addition to 4d and 5s electrons in the same manner as for the first-row transition-metal atoms given in [ Y. Osanai, M. S. Mon, T. Noro, H. Mori, H. Nakashima, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 452 (2008) 210]. Using suitable correlating functions together with the split valence MCP functions, we demonstrate that the present MCP basis sets show reasonable performance in predicting the electronic structures of atoms and molecules, bringing about accurate excitation energies for atoms and reasonable spectroscopic constants for AgH. (c) 2008 Elsevier B.V. All rights reserved.

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  • 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 Reviewed

    Melissa Gajewski, Jack Tuszynski, Hirotoshi Mori, Eisaku Miyoshi, Mariusz Klobukowski

    INORGANICA CHIMICA ACTA   361 ( 7 )   2166 - 2171   2008.5

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    DFT calculations for M@C(12)H(12)N(6) and M@C(12)H(24)O(6) (where M = Rb(+), Cs(+), Sr(2+), and Ba(2+), C(12)H(12)N(6) = hexaaza[18]annulene, and C(12)H(24)O(6) = 18-crown-6) were performed using the recently developed model core potential parametrization. Results show that the ions bind more strongly to C(12)H(12)N(6) than to 18-crown-6 moiety; the difference is more pronounced for cations with smaller radii. (C) 2007 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.ica.2007.10.033

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  • Constructing a Performance Database for Large-Scale Quantum Chemistry Packages Reviewed

    Wu M.-S, Mori H, Bentz J, Windus T, Netzloff H, Sosonkina M, Gordon M. S

    High Performance Computing and Simulation Symposium (HPCS 2008),   2008.4

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  • Revised model core potentials for first-row transition-metal atoms from Sc to Zn Reviewed

    You Osanai, Ma San Mon, Takeshi Noro, Hirotoshi Mori, Hisaki Nakashima, Mariusz Klobukowski, Eisaku Miyoshi

    CHEMICAL PHYSICS LETTERS   452 ( 1-3 )   210 - 214   2008.2

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    We have developed new relativistic model core potentials (MCPs) for the first-row transition-metal atoms from Sc to Zn, in which 3s and 3p electrons are treated explicitly together with the 3d and 4s electrons. By adding suitable correlating functions, we demonstrated that the present MCP basis sets show reasonable performance in describing the electronic structures of atoms and molecules, bringing about accurate excitation energies for atoms and good molecular spectroscopic constants. (c) 2007 Elsevier B.V. All rights reserved.

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  • Photo-induced state conversion mechanism of an optically durable molecular memory with controlled hydrogen bonding: A spin-orbit CI study of [{Co(2,2 '-biimidazole)(C6H4O2)(NH3)(2)}(2)] Reviewed

    Hirotoshi Mori, Eisaku Miyoshi

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   81 ( 2 )   235 - 240   2008.2

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    The possibility for photon-mode memory writing of [[Co(Hbim)(C6H4O2)(NH3)(2))(2)](Hbim = 2,2'-biimidazole) is examined from results obtained by spin-orbit complete active space configuration interaction (SO-CASCI) calculations. The spin-crossover phenomenon in the proton-electron-coupled complex monomer [Co(Hbim)(C6H4O2)(NH3)(2)] is a key process in memory writing to the complex dimer. We found a possibility of an efficient spin-crossover in the monomer. UV (ca. 300 nm) irradiation of the monomer (1)A' state leads to a spin-crossover into the high-spin (5)A' state. The back photoreaction from the (5)A' to (1)A' state is also possible with vis (ca. 600-700 nm) excitation. In these spin-crossover and back spin-crossover reactions, the intermediate triplet states, 1(3)A" and 2(3)A", are found to participate.

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  • Experimental and theoretical approaches toward anion-responsive tripod-lanthanide complexes: Mixed-donor ligand effects on lanthanide complexation and luminescence sensing profiles Reviewed

    Yumiko Kataoka, Dharam Paul, Hiroyuki Miyake, Tsuyoshi Yaita, Eisaku Miyoshi, Hirotoshi Mori, Shinya Tsukamoto, Hiroshi Tatewaki, Satoshi Shinoda, Hiroshi Tsukube

    CHEMISTRY-A EUROPEAN JOURNAL   14 ( 17 )   5258 - 5266   2008

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    A new series of tripods were designed to form anion-responsive, luminescent lanthanide complexes. These tripods contain pyridine, thiazole, pyrazine, or quinoline chromophores combined with amide carbonyl oxygen and tertiary nitrogen atoms. Crystallographic and EXAFS studies of the 10-coordinated tripod-La(NO(3))(3) complexes revealed that each La(3+) cation was cooperatively coordinated by one tetradentate tripod and three bidentate NO(3)(-) anions in the crystal and in CH(3)CN. Quantum chemical calculations indicated that the aromatic nitrogen plays a significant role in lanthanide complexation. The experimentally determined stability constants of complexes of the tripod with La(NO(3))(3), Eu(NO(3))(3), and Tb(NO(3))(3) were in good agreement with the theoretically calculated interaction energies. Complexation of each tripod with lanthanide triflate gave a mixture of several lanthanide complex species. Interestingly, the addition of a coordinative NO(3)(-) or Cl(-) anion to the mixture significantly influenced the lanthanide complexation profiles. The particular combination of tripod and a luminescent Eu(3+) center gave anion-selective luminescence enhancements. Pyridine-containing tripods exhibited the highest NO(3)(-) anion-selective luminescence and thus permit naked-eye detection of the NO(3)(-) anion.

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  • Application of Newly Developed spdsMCPs for First Row Transition Metal Elements Reviewed

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

    1st WESEA International Conference on Computational Chemistry   11 - 13   2007.12

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  • Theoretical Study on Structures of Gold, Silver, and Copper Clusters Using Relativistic Model Core Potential Reviewed

    Nakashima H, Mori H, Miyoshi E

    1st WESEA International Conference on Computational Chemistry   11 - 13   2007.12

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  • Revised model core Potentials of s-block elements Reviewed

    Hidenori Anjima, Shinya Tsukamoto, Hirotoshi Mori, Masaki Mine, Mariusz Klobukowski, Eisaku Miyoshi

    JOURNAL OF COMPUTATIONAL CHEMISTRY   28 ( 15 )   2424 - 2430   2007.11

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    We developed new model core potentials (MCPs) for s-block elements from Na to Ra, in which the outer core (n - 1)s and (n - 1)p electrons are treated explicitly together with the rrs electrons. By adding suitable correlating functions, we demonstrated that the present MCP basis sets show excellent performance in describing the electronic structures of atoms and molecules, bringing about accurate ionization potentials of atoms and very good spectroscopic constants of ionic and covalent molecules. The results obtained with the new MCPs are very close to the ones obtained using the all-electron correlation consistent basis sets of Dunning. (c) 2007 Wiley Periodicals, Inc.

    DOI: 10.1002/jcc.20612

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  • Electron affinities of heavier phosphoryl and thiophosphoryl halides APX(3) (A = O, S and X = Br, I) Reviewed

    T. Zeng, Z. Jamshidi, H. Mori, E. Miyoshi, M. Klobukowski

    JOURNAL OF COMPUTATIONAL CHEMISTRY   28 ( 12 )   2027 - 2033   2007.9

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    We carried out computational studies Of OPX3 and SPX3 (X = Br and I) molecules and their corresponding anions using density functional theory, Moller-Plesset, and CCSD(T) methods with newly developed model core potentials (MCP). Reliabilities of the MCP were demonstrated by comparing experimental and calculated results. We computed the geometric structure, electron affinities, and electrostatic moments using systematic sequences of the dzp-, tzp-, and qzp-quality basis sets. Both C-3v, and C-s, symmetries were assumed to ascertain that minima on the potential energy surface were found. Infrared and Raman frequencies were calculated and compared with available experimental data. Natural population analyses were performed and used to determine distribution of the extra electron in anions. (c) 2007 Wiley Periodicals, Inc.

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  • Theoretical design of a molecular switch with controlled hydrogen bonds: Electronic and vibrational spectra of [Co(2,2'-biimidazole)(C6H4O2)(NH3)(2)](2) Reviewed

    Hirotoshi Mori, Eisaku Miyoshi

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   80 ( 7 )   1335 - 1340   2007.7

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    The electronic and vibrational spectra of a proton-electron-coupled inorganic complex [Co(Hbim)(C6H4O2)-(NH3)(2)](2) having multistable states, were theoretically investigated using density functional theory calculations using B3LYP parameters. The electronic excitation spectrum in the low-spin ground (1)A(g) state of the complex has no strong absorption in the visible region (600-700 nm), while in the high-spin (5)A(1), and (9)A(g) complexes, some prominent peaks were predicted in the visible region. Frequency analyses of the (1)A(g), (5)A(1), and (9)A(g) states showed the strong band of the NH stretching vibration at 2690, 2120, and 2770 cm(-1), respectively. Based on this, it is possible to distinguish (5)A(1) from (1)A(g) and (9)A(g) by measuring IR light absorption at 2120 cm(-1), showing that [Co(Hbim)(C6H4O2)(NH3)(2)](2) would be a good candidate for use as optically durable molecular level memory.

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  • Computational research of the electronic structure of benzene trimer cation by ab initio method Reviewed

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

    CHEMICAL PHYSICS LETTERS   438 ( 4-6 )   157 - 161   2007.4

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    The most stable structure of the benzene trimer cation was systematically searched using CCSD(T)/6-31G(d)//MP2/6-31G calculations, and several stable structures were obtained. A sandwich structure (SW) is found to be the most stable, though a few other structures have similar energies. Calculated differential spin densities indicate that the positive charge of SW is localized around a dimer core in SW, as suggested from experiments. A calculated infrared spectrum and the low-lying excited states of the obtained stable structures are compared with the experimental results. It is also shown that the core switching of a dimer cation can occur in SW. (c) 2007 Elsevier B.V. All rights reserved.

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  • Applications of newly developed spdsMCPs for first-row transition metal atoms Reviewed

    E. Miyoshi, Y. Osanai, M. S. Mon, H. Mori, H. Nakashima, T. Noro

    COMPUTATIONAL CHEMISTRY AND APPLICATIONS IN ELECTRONICS   14 - +   2007

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    We have examined newly developed relativistic model core potentials (MCPs) for the first row transition-metal atoms from Sc to Zn, in which 3s and 3p electrons are treated explicitly together with the 3d and 4s electrons. By adding suitable correlating functions, we demonstrated that the present MCP basis sets show excellent performance in describing the electronic structures of atoms and molecules, bringing about accurate excitation energies for atoms and very good molecular spectroscopic constants.

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  • Electronic structure and photochemistry of inorganic photochromic complex [Cu(N,N '-diethylethylenediamine)(2)](2+): planar-tetrahedral geometry change accompanied with d(9)-d(10) electronic transition Reviewed

    Hirotoshi Mori, Kazumi Ishii, Eisaku Miyoshi

    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY   5 ( 4 )   887 - 894   2006.12

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    A photo-induced geometry isomerization reaction mechanism of a photochromic inorganic complex, [Cu(dieten)(2)](2+) (dieten = N,N'-diethyletylenediamine), was investigated with density functional molecular orbital theory calculations. A new stable cis-isomer that is assigned to a photo-irradiated (PI) phase was found. In the PI geometry, two N,N'-diethyl groups are placed more closely than in the most stable low-temperature (LT) phase, and the complex has a slightly twisted structure with steric hindrance. Recently, Takahashi et al. have suggested that two ethyl groups were in trans position in the PI phase from the EXAFS and XANES observation; however, no energy minimum corresponds to such a PI state was found. The photochromic reaction mechanism and electronic structure of [Cu-II(dieten)(2)](2+) are discussed from a theoretical point of view.

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  • Application of fragment molecular orbital scheme to silicon-containing systems Reviewed

    Takeshi Ishikawa, Yuji Mochizuki, Kenji Imamura, Tatsuya Nakano, Hirotoshi Mori, Hiroaki Tokiwa, Kiyoshi Tanaka, Eisaku Miyoshi, Shigenori Tanaka

    CHEMICAL PHYSICS LETTERS   430 ( 4-6 )   361 - 366   2006.10

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    The fragment molecular orbital (FMO) scheme has been successfully used for a variety of large-scale molecules such as proteins and nucleic acids so far. We have applied the FMO calculations to the silicon-containing systems like polysilanes. The error caused by the fragmentation was examined by the Hartree-Fock method and the second-order Moller-Plesset (MP2) perturbation method for the ground state energy. The dynamic polarizability as a linear response property was also evaluated with and without the fragmentation. A series of numerical comparisons showed that the FMO scheme is applicable to silicon-based molecules with reasonable accuracy. This implied a potential availability of FMO calculations for the issues relevant to nanoscience and nanotechnology. (c) 2006 Elsevier B.V. All rights reserved.

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  • Fragment molecular orbital calculations on large scale systems containing heavy metal atom Reviewed

    Takeshi Ishikawa, Yuji Mochizuki, Tatsuya Nakano, Shinji Amari, Hirotoshi Mori, Hiroaki Honda, Takatoshi Fujita, Hiroaki Tokiwa, Shigenori Tanaka, Yuto Komeiji, Kaori Fukuzawa, Kiyoshi Tanaka, Eisaku Miyoshi

    CHEMICAL PHYSICS LETTERS   427 ( 1-3 )   159 - 165   2006.8

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    We have realized a fully quantum mechanical treatment of large scale systems containing heavy metal atom, by introducing the model core potential (MCP) technique into the fragment molecular orbital (FMO) scheme. The scalar relativistic effects are incorporated by the use of MCP. This FMO/MCP method was applied to the divalent mercury ion hydrated, with 256 water molecules at the second-order Moller-Plesset (MP2) perturbation level. The complex between cisplatin and DNA was also calculated with MP2, where about a thousand of water molecules and dozens of sodium ions were employed for the explicit treatment of hydration. (c) 2006 Elsevier B.V. All rights reserved.

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  • Computational design of proton-electron coupling system for optically durable molecular memory Reviewed

    Hirotoshi Mori, Eisaku Miyoshi

    RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B   7A-B   794 - +   2006

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    A proton-electron coupling inorganic complex [Co(Hbim)(C6H4O2)(NH3)(2)](2) (Hbim = 2.2'-biimidazolate) and its derivatives that can be used as a new optically durable molecular switch were theoretically designed in the framework of density functional and ab inilio spin-orbit CI theory. Theoretically predicted infrared spectra of [Co(Hbim)(C6H4O2)(NH3)(2)](2) showed that a strong peak of NH stretching vibration is observed at 2690, 2120, and 2770 cm(-1) in stable (1)A(g), (5)A(1), and (9)A(g) states. respectively. The apparent red shift of the NH stretching vibration band in the 5 A, state make it possible to distinguish the electronic state from others ((1)A(g), and (9)A(g)). This means that the complex can be used as a molecular level switch whose memory can be stably read by IR light without an), photoreaction process; namely, without memory degradation. The electronic structure and further extension of the molecular function are discussed.

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  • 有機 EL 亜鉛錯体の密度汎関数法による理論研究 Reviewed

    近藤真之, 森 寛敏, 三好永作

    有機 EL 討論会第二回例会論文集   27 - 28   2005.11

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  • 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 Reviewed

    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

    有機 EL 討論会第一回例会論文集   17 - 18   2005.3

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  • 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~ Reviewed

    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

    有機 EL 討論会第一回例会論文集   7 - 8   2005.3

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  • Possibility of molecular-switch with controlled hydrogen bond: Utility of combination of 2,2′-biimidazole and redox-active ligand Reviewed

    Hirotoshi Mori, Eisaku Miyoshi

    Journal of Theoretical and Computational Chemistry   4 ( 1 )   333 - 344   2005.3

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    A new inorganic molecule [Co(Hbim)(C6H4O 2)(NH3)2]2 that can be used as a new optically durable molecular switch was theoretically designed in the framework of density functional theory. Three stable minima, belonging to 1Ag, 5A1, and 9A g states, were found in the complex. Theoretically predicted infrared spectra of the complexes showed that a strong peak of NH stretching vibration is observed at 2690, 2120, and 2770 cm-1 in the 1A g, 5A1, and 9Ag states, respectively. The apparent red shift of the NH stretching vibration band in the 5A1 state make it possible to distinguish the electronic state from others (1Ag and 9Ag). This means that the complex can be used as a molecular level switch whose memory can be stably read by IR light without any photoreaction process
    namely, without memory degradation. © World Scientific Publishing Company.

    DOI: 10.1142/S0219633605001477

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  • Compact and efficient basis sets of s- and p-block elements for model core potential method Reviewed

    E Miyoshi, H Mori, R Hirayama, Y Osanai, T Noro, H Honda, M Klobukowski

    JOURNAL OF CHEMICAL PHYSICS   122 ( 7 )   2005.2

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    We propose compact and efficient valence-function sets for s- and p-block elements from Li to Rn to appropriately describe valence correlation in model core potential (MCP) calculations. The basis sets are generated by a combination of split MCP valence orbitals and correlating contracted Gaussian-type functions in a segmented form. We provide three types of basis sets. They are referred to as MCP-dzp, MCP-tzp, and MCP-qzp, since they have the quality comparable with all-electron correlation consistent basis sets, cc-pVDZ, cc-pVTZ, and cc-pVQZ, respectively, for lighter atoms. MCP calculations with the present basis sets give atomic correlation energies in good agreement with all-electron calculations. The present MCP basis sets systematically improve physical properties in atomic and molecular systems in a series of MCP-dzp, MCP-tzp, and MCP-qzp. Ionization potentials and electron affinities of halogen atoms as well as molecular spectroscopic constants calculated by the best MCP set are in good agreement with experimental values. (C) 2005 American Institute of Physics.

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  • Theoretical design of a new optical durable molecular switch Reviewed

    H Mori, E Miyoshi

    CHEMISTRY LETTERS   33 ( 6 )   758 - 759   2004.6

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    A new inorganic molecule that can be used as a new optical durable molecular switch was theoretically designed in the framework of density functional theory. Two energy minima were found in the molecule, and their electronic states were (1)A(g) and (5)A(1), respectively. The predicted infrared spectra in each state showed that the new inorganic molecule have quite different spectra. This means that the molecule can be used as an optical durable molecular switch.

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  • The hydrogen bond of the one-dimensional assembled complex [Ni(2,2 '-biimidazole)(2)]: The effect of transition metals on the hydrogen bond Reviewed

    H Mori, E Miyoshi

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   77 ( 4 )   687 - 690   2004.4

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    The topologies of hydrogen-bond potential energy surfaces of one-dimensional assembled 2,2'-biimidazole (H(2)bim) and its deprotonated Ni complex ([Ni-II(Hbim)(2)])were investigated by density functional theory calculations at the B3LYP/CEP-31G(d,p) level. It was revealed that the formation of coordination bonds between Hbim and Ni makes the N-(HN)-N-... hydrogen bond between Hbim units linear and strong.

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  • Effects of intermolecular interaction on proton tunneling: Theoretical study on two-dimensional potential energy surfaces for 9-hydroxyphenalenone-CO2/H2O complexes Reviewed

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

    JOURNAL OF CHEMICAL PHYSICS   119 ( 8 )   4159 - 4165   2003.8

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    The effects of binding of CO2 or H2O with 9-hydroxyphenalenone (9HPO) on proton tunneling in the S-0 state have been theoretically investigated. High-level ab initio calculations predict that CO2 is van der Waals-bonded to the C=O.OH moiety of 9HPO in the most stable structure. This planar structure is more stable than the nonplanar structure where CO2 is bonded above the aromatic rings of 9HPO. In the 9HPO-H2O complex, H2O is hydrogen-bonded to the carbonyl group in the most stable structure. Two-dimensional potential energy surfaces (PESs) for 9HPO-CO2 and 9HPO-H2O have been calculated with the reaction surface method, and the contour plots of PESs for the complexes are compared with those for the 9HPO monomer. The binding of CO2 with 9HPO induces slight asymmetry in the double-minimum potential well, whereas the asymmetry of the PES is very large for the binding of H2O. The transition state energy for 9HPO-CO2 drastically decreases to be about a half that of 9HPO, while that for 9HPO-H2O is only slightly smaller than the transition energy for 9HPO. The vibrational wave function for in 9HPO-CO2 is substantially delocalized over two potential minima, but that for 9HPO-H2O is completely localized around a single potential minimum. The calculated tunneling splitting of the zero-point level in 9HPO-CO2 is only 10% smaller than the corresponding splitting of 9HPO, whereas proton tunneling is quenched in 9HPO-H2O. The calculated results are consistent with the prediction from the electronic spectra measured in a supersonic free jet. (C) 2003 American Institute of Physics.

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

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

    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM   630 ( 1-3 )   225 - 232   2003.7

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    We investigated the interactions between the Si(111) surface and the Na, Mg, and Al atoms using cluster model calculations. Calculations were performed at levels of complete-active-space self-consistent-field (CASSCF) and multi-reference singly and doubly excited configuration interaction (MRSDCI) calculations using the model core potential method. Our calculations revealed that the most favorable sites of Na, Mg, and Al adsorption on Si(111) are on top (T-1), bridge (B-2), and 3-fold filled (T-4) sites, respectively. The nature of chemical bonds between these metal atoms and the dangling bonds of the surface Si atoms are found to be essentially covalent. (C) 2003 Elsevier Science B.V. All rights reserved.

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

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

    JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY   154 ( 1 )   33 - 39   2002.12

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    The laser induced fluorescence (LIF) and dispersed fluorescence spectra of jet-cooled N-salicylideneaniline have been observed in a supersonic free jet for the first time. The spectrum shows a very broad feature with no vibronic structure in the 24,800-28,800 cm(-1) region except for a broad peak at 28,200 cm(-1). The broad feature of the spectrum has been ascribed to the homogeneous broadening of vibronic bands due to very fast internal conversion from the (1)(pipi*) to (1)(npi*) state which is located below the (1)(pipi*) state as well as to the excited-state intramolecular proton transfer (ESIPT) reaction. No resonance emission has been detected following the excitation of the (1)(pipi*) state of the enol form, while anomaly Stokes-shifted fluorescence was observed at 15,000-20,500 cm(-1). The dispersed fluorescence spectra show two broad maxima separated by 700-1000 cm(-1), suggesting that two keto tautomers are produced via the ESIPT reaction. The existence of the corresponding two cis-keto tautomers with similar energies has been suggested by density functional theory (DFT) calculations at the B3LYP/6-31G** level and ab initio calculations at the HF/6-31G** level. Published by Elsevier Science B.V.

    DOI: 10.1016/S1010-6030(02)00306-4

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  • Experimental and theoretical study on proton tunneling in jet-cooled 9-hydroxyphenalenone-CO2 van der Waals complex Reviewed

    H Mori, J Furusawa, H Sekiya

    BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY   50 ( 4 )   451 - 462   2002.12

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    The fluorescence excitation, dispersed fluorescence, and hole-burning spectra of the 9-hydroxyphenalenone (9HPO)-CO2 1:1 complex have been measured to investigate the effects of the van der Waals interaction on proton tunneling in the So state. The Si-so electronic origin is only 4 cm(-1) red-shifted with respect to that of the monomer, suggesting that proton tunneling occurs in both the S-0 and S-1 states of the 9HPO-CO2 complex, although the tunneling splittings have not been observed, in the excitation spectrum. The structure of the observed complex and its tunneling potential for the So state of 9HPO have been theoretically investigated by using the reaction surface Hamiltonian method. The intermolecular interaction significantly changes the shape of two dimensional potential energy surface along the reaction coordinates, and slightly decreases the tunneling splitting in the zero-point level.

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

    E Miyoshi, H Mori, S Tanaka, Y Sakai

    SURFACE SCIENCE   514 ( 1-3 )   383 - 388   2002.8

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    We investigated the interactions between the Si(111) surface and the Na and Mg atoms using cluster model calculations. Calculations were performed at levels of the complete-active-space self-consistent-field and multi-reference single and double excited configuration interaction calculations using the model core potential method. Our calculations revealed that the most favorable sites of Na and Mg adsorption on Si(111) are on-top (T-1) and bridge (B-2) sites, respectively. The nature of chemical bonds between these metal atoms and the dangling bonds of the surface Si atoms are found to be essentially covalent. (C) 2002 Elsevier Science B.V. All rights reserved.

    DOI: 10.1016/S0039-6028(02)01656-4

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  • Theoretical study on proton tunneling potential of 9-hydroxyphenalenone-CO2 complex Reviewed

    Mori, Hirotoshi, Shida, Norihiro, Miyoshi, Eisaku, Sekiya, Hiroshi

    JAPANESE JOURNAL OF DEUTERIUM SCIENCE   11 ( 1 )   9 - 21   2002.7

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  • LIF and IR dip spectra of jet-cooled p-aminophenol-M (M = CO, N-2): Hydrogen-bonded or van der Waals-bonded structure? Reviewed

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

    JOURNAL OF PHYSICAL CHEMISTRY A   106 ( 19 )   4886 - 4890   2002.5

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    Intermolecular interaction and stable structures of the p-aminophenol-M (M=CO, N-2) 1:1 complexes have been studied by measuring the S-1 <-- S-0 (pipi*) fluorescence excitation spectra and the IR dip spectra in the OH and NH stretch region combined with ab initio calculations. The S-1-S-0 electronic origin of the CO complex is 141 cm(-1) red shifted from the origin of the monomer. The red shift for the CO complex is smaller than 153 cm(-1) for the N-2 complex, although the molecular polarizability of carbon monoxide is larger than that of molecular nitrogen. The OH stretching frequency of the CO complex is 26 cm(-1) red shifted from that of the monomer in, the IR dip spectrum, but the N-2 complex shows no shift. On the basis of these findings we conclude that carbon monoxide is bonded to the OH group via a hydrogen bond, whereas nitrogen is van der Waals-bonded to the pi cloud of the aromatic ring.

    DOI: 10.1021/jp014594j

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  • Structure and intermolecular hydrogen bond of jet-cooled p-aminophenol-(H2O)(1) studied by electronic and IR-dip spectroscopy and density functional theory calculations Reviewed

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

    CHEMICAL PHYSICS   277 ( 2 )   105 - 115   2002.3

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    The structure and hydrogen bonding interaction in jet-cooled p-aminophenol-H2O 1:1 complex have been studied by measuring the fluorescence excitation, dispersed fluorescence, and IR-dip spectra. In the electronic spectrum we identified only one isomer, where the oxygen atom of water is bonded to the hydroxy proton of p-aminophenol. Four stable isomers are obtained by ab initio calculations at the MP2/6-31G(d) level, while density functional theory calculations provide four or three isomers depending on the basis sets. It has been shown that theoretical IR spectra with small basis sets are not in agreement with the experimental IR spectrum. The experimental IR spectrum has been well reproduced by the B3LYP/6-311 + G(d,p) calculations, showing that diffuse functions are necessary to describe the intermolecular hydrogen bond in p-aminophenol-H2O. The vibronic levels in the S I state of p-aminophenol-H, 0 have been assigned with the aid of the dispersed fluorescence spectra. The formation of the intermolecular hydrogen bond substantially reduces the frequency of the amino inversion mode in the S-1 state due to nonlocal character of this mode. (C) 2002 Elsevier Science B.V. All rights reserved.

    DOI: 10.1016/S0301-0104(02)00308-7

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Books

  • Elementary「118 元素 全百科」

    ジェームズ・M・ラッセル 著, 中井川, 玲子, 森 寛敏 監( Role: Supervisor (editorial))

    ニュートンプレス  2021.1 

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  • 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-

    森寛敏, 黒木菜保子( Role: Contributor)

    情報機構  2020.12 

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  • Chapter X: Recent advances in fragment molecular orbital-based molecular dynamics (FMO-MD) simulation in Molecular Dynamics / Book 1

    Yuto K, Mochizuki Y, Nakano T, Mori H( Role: Joint authorChapter X)

    InTech  2012.4  ( ISBN:9789535104438

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    Total pages:24   Responsible for pages:Chapter X   Language:English   Book type:Scholarly book

    Fragment molecular orbital (FMO)-based molecular dynamics simulation (MD), hereafter referred to as "FMO-MD," is an ab initio MD method based on FMO, a highly parallelizable ab initio molecular orbital (MO) method. Like any ab initio MD method, FMO-MD can simulate molecular phenomena involving electronic structure changes such as polarization, electron transfer, and reaction. In addition, FMO's high parallelizability enables FMO-MD to handle large molecular systems. To date, FMO- MD has been successfully applied to ion-solvent interaction and chemical reactions of organic molecules. In the near future, FMO-MD will be used to handle the dynamics of proteins and nucleic acids. In this chapter, various aspects of FMO-MD are reviewed, including methods, applications, and future prospects. We have previously published two reviews of the method, but this chapter includes the latest developments in FMO-MD and describes the most recent applications of this method.

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  • レアメタル・希少金属リサイクル技術の最先端—ナノ・有機・メタラジーが広げるリサイクル技術

    森 寛敏, 監, 物質, 材料研究機構, 元素戦略センター長, 原田(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)

    フロンティア出版  2011.8  ( ISBN:9784902410228

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    Responsible for pages: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   Language:Japanese   Book type:Scholarly book

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MISC

  • Δ‐SAPR‐8‐M[LnIII((+)‐hfbc)4](M+=Na,K,Rb,Cs):hfbc=heptafluorobutyrylcamphorato)錯体のキラル分光―円二色性・円偏光ルミネッセンス・振動円二色性―

    KAIZAKI SUMIO, SHIROTANI DAI, LUNKLEY JAMIE L, MULLER GILLES, SATO HISAKO, MORI HIROTOSHI

    希土類   ( 66 )   100 - 101   2015.5

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    J-GLOBAL

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  • cesium‐tetrakis((+)‐heptafluobutyrylcamphorato)lanthanide(III)錯体の基底状態項の奇偶性と振動円二色性

    KAIZAKI SUMIO, SHIROTANI DAI, SATO HISAKO, MORI HIROTOSHI

    錯体化学会討論会講演要旨集   64th   38   2014.9

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  • cesium‐tetrakis((+)‐heptafluorobutyrylcamphorato)lanthanide(III)錯体の振動円二色性に関する電子論的考察

    MORI HIROTOSHI, KAIZAKI SUMIO, SHIROTANI DAI, SATO HISAKO

    錯体化学会討論会講演要旨集   64th   309   2014.9

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    J-GLOBAL

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  • 1PA-044 シクロメタル6員環構造をもつリン光性Ir 錯体の構造と光物性

    山田希恵, 角田泉, 森寛敏, 野崎浩一, 田所誠, 小澤寛晃, 芳賀正明

    錯体化学会第63回討論会要旨集   63   207 - 207   2013.11

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  • ABINIT‐MP(X)による京でのFMO計算

    沖山佳生, 望月祐志, 望月祐志, 福澤薫, 福澤薫, 古明地勇人, 森寛敏, 渡邉千鶴, 田中成典

    分子科学討論会講演プログラム&要旨(Web)   6th   ROMBUNNO.4P105 (WEB ONLY)   2012

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  • ABINIT‐MP(X)によるFMO計算の最近の展開

    望月祐志, 望月祐志, 福澤薫, 福澤薫, 沖山佳生, 古明地勇人, 渡邉千鶴, 塚本貴志, 中野達也, 中野達也, 森寛敏, 松田彩, 田中成典

    分子科学討論会講演プログラム&要旨(Web)   6th   ROMBUNNO.2E16 (WEB ONLY)   2012

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  • キラル錯体[TM(III)(acac)3](TM=Cr,Co,Ru,Rh)の円偏光二色性スペクトルに関する密度汎関数計算:非調和振動の効果と低励起状態

    MORI HIROTOSHI, YAMAGISHI AKIHIKO, SATO HISAKO

    錯体化学会討論会講演要旨集   61st   222   2011.9

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  • Complexation of TPEN-type hexadentate ligands and lanthanum(III) nitrate : Fusion of experimental and computational chemistry

    SHINODA Satoshi, MISAKI Hitomi, YANO Keiko, TSUKUBE Hiroshi, MATSUDA Aya, MORI Hirotoshi

    ( 58 )   84 - 85   2011.5

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    CiNii Books

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  • Theoretical study of the series of polysilanes by fragment molecular orbital method

    田口尚貴, 望月祐志, 石川岳志, 中野達也, 森寛敏, 三好永作, 田中成典

    日本化学会講演予稿集   89th ( 1 )   2009

  • フラグメント分子軌道法によるポリシラン類の物性に関する理論的研究

    田口尚貴, 望月祐志, 望月祐志, 石川岳志, 中野達也, 中野達也, 森寛敏, 森寛敏, 三好永作, 三好永作, 田中成典, 田中成典

    分子科学討論会講演プログラム&要旨(Web)   2nd   2008

  • FMO法へのMCPの導入と生体分子系への適用

    石川岳志, 石川岳志, 望月祐志, 望月祐志, 中野達也, 中野達也, 甘利真司, 森寛敏, 本田宏明, 藤田貴敏, 常盤広明, 常盤広明, 田中成典, 田中成典, 古明地勇人, 福澤薫, 福澤薫, 田中皓, 田中皓, 田中皓, 三好永作, 三好永作

    分子構造総合討論会講演要旨集(CD-ROM)   2006   2006

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Awards

  • Best Presentation Award

    2021.12   The 44th Chemoinformatics Conference, Japan  

    Daisuke GOTO, Kengo TAKASHIMA, Yusuke KANEBAKO, Nahoko KUROKI, Hirotoshi MORI

  • Excellence Award

    2021.3   Society of Chemical Engineers of Japan: The 23rd Student Presentation Meeting   Evaluation of excess enthalpy of ionic liquids and nonaqueous solvents in mixtures based on quantum chemistry and statistical thermodynamics

    Shotaro WATANABE, Nahoko KUROKI, Hirotoshi MORI

  • Best Presentation Award

    2019.3   "The Society of Chemical Engineers, Japan"   電子状態インフォマティクスの手法による沸点・融点の推算

    Yuko ANDA, Nahoko KUROKI, Hirotoshi MORI

  • GREEN Chemistry Poster Prize

    2018.11   The 7th Asia-Oceania Conference on Green and Sustainable Chemistry (AOC7-GSC)   Singapore

    Nahoko KUROKI, Hirotoshi MORI

  • 伊藤科学振興会研究賞

    2018.10   伊藤科学振興会   Japan

    Hirotoshi MORI

  • Student Poster Presentation Award

    2018.9   8th International Symposium on Molecular Thermodynamics and Molecular SImulation (MTMS'18)   Japan

    Nahoko KUROKI, Hirotoshi MORI

  • Best Presentation Award

    2018.9   "The Society of Chemical Engineers, Japan"   CO2吸収特性に優れたイオン液体探索のための電子状態インフォマティクス

    Nahoko KUROKI, Hirotoshi MORI

  • The 8th JSPS IKUSHI Prize

    2018.3   Japan Society for the Promotion of Science   Japan

    Nahoko KUROKI(Advisor, Hirotoshi MORI

  • 第6回新化学技術研究奨励賞

    2017.5   Japan Association for Chemical Innorvation   Japan

    Hirotoshi MORI

  • 優秀ポスター賞

    2016.12   Chemical Society of Japan   Japan

    Kasumi MIYAZAKI, Hirotoshi MORI

  • Student Best Presentation Award

    2016.12   The Molecular Simulation Society of Japan   Japan

    Nahoko KUROKI, Koishiro TAKAO, Hirotoshi MORI

  • Best Poster Award

    2016.9   Symposium on Foldamers 2016   France

    Urushibara K, Mori H, Masu H, Azumaya I, Tanatani A

  • 優秀ポスター賞

    2015.11   Chemical Society of Japan   Japan

    Nahoko KUROKI, Hirotoshi MORI

  • Young Researcher Poster Presentation Award

    2015.5   The Society of Nano Science and Technology   Japan

    Aya MATSUDA, Hirotoshi MORI

  • 優秀ポスター賞

    2014.11   Chemical Society of Japan   Japan

    Aya MATSUDA, Hirotoshi MORI

  • 優秀発表賞

    2013.9   Chemical Society of Japan   Japan

    Aya MATSUDA, Hirotoshi MORI

  • "The 4th Asian Pacific Conference of Theoretical & Computational Chemistry, APCTCC-4 Best Poster Award"

    2009.12   Asia-Pacific Association of Theoretical & Computational Chemists   Malaysia

    Hirotoshi MORI

  • The 4th Asian Pacific Conference of Theoretical & Computational Chemistry, APCTCC-4 Best Poster Award

    2009.12   Asia-Pacific Association of Theoretical & Computational Chemists   Malaysia

    Hirotoshi MORI

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Research Projects

  • LNG 未利用冷熱を活用した CO2 分離回収技術開発・実証

    2022.6 - 2030.3

    NEDO  Green Innovation Fund Projects  Chuo University

    Hirotoshi Mori, Nahoko Kuroki

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    Authorship:Coinvestigator(s)  Grant type:Competitive

    Grant amount: \9100 ( Direct Cost: \7000 、 Indirect Cost: \2100 )

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  • First-Principles Statistical Thermodynamics and Materials Informatics Considering Weak Interactions: Exploring Gas Separability of Deep Eutectic Solvents

    Grant number:21H01894  2021.4 - 2024.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)  Grant-in-Aid for Scientific Research (B)  Chuo University

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    Grant amount: \17550000 ( Direct Cost: \13500000 、 Indirect Cost: \4050000 )

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  • 浸透圧調整物質の溶液化学:第一原理有効フラグメントポテンシャルー分子動力学計算によるアプローチ

    2018.10 - 2023.10

    公益財団法人伊藤科学振興会  公益財団法人伊藤科学振興会研究助成  公益財団法人伊藤科学振興会研究助成 

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \1000000 ( Direct Cost: \1000000 )

    高精度かつ高効率な第一原理分子動力学計算として開発を進めてきた「有効フラグメントポテンシャルー分子動力学法(EFP-MD)」を用いて、浸透圧調整分子の機能発現機構解明に挑戦している。海洋生物は浸透圧を調節するために「オスモライト」と呼ばれる浸透圧調整分子を保持しているが、これらが如何にしてその生化学的機能を実現しているのかについては未解明な点が多い。これを分子レベルで解明するため、オスモライトと水分子の相互作用、特にオスモライトの周囲で水がどのような水和構造を形成しているのか、理論解明を目指す。

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  • 熱活性遅延蛍光を利用したカスケード発光分子の理論設計

    2020.4 - 2022.3

    JSPS  KAKENHI  Grant-in-Aid for JSPS Fellows 

    Hirotoshi MORI, Fabian WEBER

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    Grant amount: \2300000 ( Direct Cost: \2300000 )

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  • Cooperation of molecular simulation and machine learning for exploring novel functional materials realized with specific mixing rates

    2016.12 - 2020.3

    Japan Science and Technology Agency  JST ACT-I  JST ACT-I 

    Nahoko KUROKI(Adviserl, Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \32110000 ( Direct Cost: \24700000 、 Indirect Cost: \7410000 )

    Efficient CO2 capture is indispensable for solving the global warming problem with keeping/improving our living quality. After selective CO2 absorption ability was found in some ionic liquids, chemists have tried to optimize the ability by changing the combination of ions that govern the physicochemical nature of ionic liquids. In this study, using an interdisciplinary approach of physical chemistry and information science, I will develop an efficient prediction system that can design ionic liquids with higher CO2 absorption ability. With a perspective in the field of information science, I would like to realize CO2 free society.

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  • Cooperation of molecular simulation and machine learning for exploring novel functional materials realized with specific mixing rates

    2016.10 - 2020.3

    Japan Science and Technology Agency  JST PRESTO  JST PRESTO 

    Hirotoshi MORI

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    Grant amount: \44980000 ( Direct Cost: \34600000 、 Indirect Cost: \10380000 )

    In mixtures, intermolecular interaction shows nonlinearity to mixing rates. Using the nonlinearity, we can create novel functional materials such as mixed refrigerants. However, physicochemical properties of mixtures have been explained by experimental results, i.e., “activities”, which can be defined as a difference from linear summation for properties of components in mixtures. There has been no theory to predict activities. This means that huge number of experimental trial had been mandatory to search for novel functions realized with specific mixing rates. In this project, I develop theoretical techniques to predict activities by cooperation of ab initio molecular simulation and machine learning.

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  • ヘモグロビンナノ粒子からなる人工酸素運搬体の開発

    2020 -  

    学術研究振興資金 

    Teruyuki Komatsu

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    Grant amount: \990000 ( Direct Cost: \990000 )

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  • イオン液体中立体選択的化学反応の遷移状態制御:フラグメント分子軌道法による解析

    2016.7 - 2019.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research(C) 

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \4680000 ( Direct Cost: \3600000 、 Indirect Cost: \1080000 )

    JSTさきがけ採択により採択後辞退。

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  • Development of ab initio effective fragment potential for predicting thermodynamic properties of ionic liquids

    2016.7 - 2019.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for challenging Exploratory Research 

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \3640000 ( Direct Cost: \2800000 、 Indirect Cost: \840000 )

    Ionic liquids are functional liquids that can be apply to materials science and green chemistry. Even the importance in the field of engineering sciences were well known, however, it has been difficult to predict thermodynamic properties of ionic liquids due to extremely high computational costs of first-principle molecular dynamics simulations. With this background, in this research, focusing on ab initio effective fragment potential (EFP) method, we tried to develop a computational scheme to predict ionic liquid properties with high accuracy and low computational costs. As a result of the research, it was found that the physical properties of the ionic liquid and, more generally, the mixed solution can be predicted using EFP based simulations.

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  • Theoretical studies on the interaction between actinide species and biomolecules

    Grant number:16H04635  2016.4 - 2019.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)  Grant-in-Aid for Scientific Research (B)  Rikkyo University

    MOCHIZUKI Yuji, TSUSHIMA satoru, KOMEIJI yuto, MORI hirotoshi, NAKANO tatsuya

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    Grant amount: \17030000 ( Direct Cost: \13100000 、 Indirect Cost: \3930000 )

    In this research, by combining molecular dynamics (MD) simulation and fragment molecular orbital (FMO) calculation, we have performed theoretical studies for complex systems of actinide ion species and protein/DNA in the context of health physics. Several functional enhancements were made in the FMO programs, ABINIT-MP and PAICS. In addition, we have established a protocol to handle an amount of calculated data such as matrices of interaction energies generated by the combination of MD and FMO, based on statistical analyses and machine-learning techniques. As realistic applications, we have investigated calmodulin - ion (Ca(II), Eu(III) and Cm(III)) complex, DNA-uranyl complex and so on. These results have been presented in conferences as well as papers.

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  • Soft pi-figuration system toward ferroelectric and ferroelastic functions

    2014.7 - 2019.3

    Tohoku University  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area) 

    芥川 智行

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    Grant type:Competitive

    Grant amount: \109330000 ( Direct Cost: \84100000 、 Indirect Cost: \25230000 )

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  • Ionic Liquids' Design for Fixing CO2 gas by means of ab initio molecular dynamics calculation and machine learning

    2016.7 - 2017.6

    一般社団法人日本ガス協会  一般社団法人日本ガス協会 大学等研究助成金  一般社団法人日本ガス協会 大学等研究助成金 

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \1000000 ( Direct Cost: \1000000 )

    本研究の目的は、従来不可能だったCO2 回収能を最大化したイオン液体の理論探索を可能にすることである。申請者が開発してきた第一原理的な予測能力をもちつつイオン液体の物性を高効率に予測できる手法:有効フラグメントポテンシャル分子動力学法(EFP-MD)により、実験研究を先導する理論的イオン液体材料設計のための精密かつ手軽な分子シミュレーション技術確立を確立した。

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  • 水素吸蔵性合金ナノ粒子内の有効空隙最大化を目指した第一原理的水素吸蔵空間可視化法の開発とその応用

    2017.5 -  

    Japan Association for Chemical Inovation  JACI 化学技術研究奨励  JACI 化学技術研究奨励 

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \1000000 ( Direct Cost: \1000000 )

    低環境負荷エネルギー源として水素が注目され,水素吸蔵材料の開発が求められている。近年,遷移金属系水素吸蔵材料 Pd をナノ粒子化し,表面積増大による特性向上を狙った実験がなされた。だが,Pd ナノ粒子の水素吸蔵能はバルク Pd より低く,水素放出も不可逆的になる。本研究の目的は,実測困難な水素-水素吸蔵材料相互作用を量子化学的に可視化し,Pd ナノ粒子中の水素の完全放出阻害要因を解明することである。阻害要因の解明により,最適な水素吸蔵性ナノ合金の設計するための理論設計指針の導出を狙う。

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  • Innovative design for functional materials by relativistic electronic theory

    2015.4 - 2016.9

    Japan Science and Technology Agency  JST CREST  JST CREST 

    Hiromi NAKAI

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    Grant type:Competitive

    Grant amount: \5200000 ( Direct Cost: \4000000 、 Indirect Cost: \1200000 )

    本プロジェクトにおいて、森グループは、相対論的量子化学計算を応用した Pd ナノ粒子の水素吸蔵特性に関する研究を実施した。その結果、相対論的量子化学計算結果に基づく反応性力場のチューニングとその分子動力学計算への応用が可能となった。具体的な応用計算として、露出面を (100), (111) 面に制御した Pd ナノ粒子の 水素吸蔵速度のシミュレーションを行ったところ、その違いを定量的に再現することに成功した。本成果は相対論的電子論と 分子動力学理論に基づく 揺らぎまで考慮した水素吸蔵材料の理論設計に繋がる。

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  • Theoretical Design of Organic Laser Materials by means of Quantum Chemical Calculation and Materials Informatics

    2015.9 - 2016.8

    日揮・実吉奨学会  日揮・実吉奨学会研究助成金  日揮・実吉奨学会研究助成金 

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \2000000 ( Direct Cost: \2000000 )

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  • 劣化耐性をもつ白色有機EL材料開発のための励起状態分子間相互作用の理論的制御指針の探索

    2015.4 - 2016.3

    稲盛財団  稲盛財団研究助成  稲盛財団研究助成 

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \1000000 ( Direct Cost: \1000000 )

    薄くて軽い省エネルギー照明として、白色発光を示す有機 EL 材料(WOLED)が期待されています。白色照明を得るには、EL 発光を、幅広い可視波長領域で安定に発生させなければなりません。有機 EL 材料の開発分野では、単一成分で幅広い発光帯を実現する手法として、励起二量体の利用が提案され、注目を浴びています。励起二量体の発光波長は対応する単量体発光に比べ長波長シフトするため、励起単量体と励起二量体の発光を利用すれば、単一成分でより幅広い発光帯を実現できます。しかし、短寿命な励起二量体を予測設計することは難しく、劣化耐久性をもつ WOLED 材料は得られていませんでした。本研究では、WOLED 材料を志向し「励起多量体を狙って設計する方法」を量子化学的に探索しました。

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  • Theoretical exploration of rare metal extractant taking into account molecular fluctuation effect

    Grant number:25810002  2013.4 - 2015.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Young Scientists(B)  Ochanomizu University

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \4290000 ( Direct Cost: \3300000 、 Indirect Cost: \990000 )

    Usually, affinity between metal ions and their chelate can be explained by HSAB. However, there is a problem in desining rare metal extractant using HSAB theory. For example chelating affinity of a rare metal elements, Pd2+, is not proportional to the hardness or softness of chelating atoms. When we use a limited number of soft atoms, e.g. S, we can get the best extractant for Pd2+. In this study, we tried to understand chemical interactions between Pd2+ ion and its extractant. Using fragment molecular orbital based molecular dynamics (FMO-MD) and Car-Parinello molecular dynamics (CPMD) simulations, binding affinities of Pd2+ to various rare metal extractant based on crown-ether were investigated. As a result, we found that molecular fluctuation effect is important to determine Pd2+ affinity.

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  • Theoretical design of rare metal extractants: Microsolvation theory based on ab initio molecular dynamics simulation

    2012.9 - 2013.8

    山田科学振興財団  山田科学振興財団 研究援助  山田科学振興財団 研究援助 

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \2500000 ( Direct Cost: \2500000 )

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  • Theoretical design of actinide chelating compounds by means of relativistic model potential methods

    Grant number:22750011  2010.4 - 2013.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Young Scientists(B)  Ochanomizu University

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \4030000 ( Direct Cost: \3100000 、 Indirect Cost: \930000 )

    Theoretical studies to understand structures of hydrated actinides/lanthanides were performed. Most of actinides are radioactive. Besides, the electronic structures of these heavy elements are governed by not only electron-electron interaction (electronic correlation) but also relativistic effects that originate from very strong nuclear-electron attraction potential. Previously, it has been difficult to perform theoretical electronic structure calculations that take into account both electronic correlation and relativistic effects because of very heavy calculation costs. In this study, using relativistic Model Core Potential, we solved the problem.

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  • New Frontier on Rare-metal Solvation Chemistry: Development of ab initio Open-shell Molecular Dynamics Method and its Application

    2010.10 - 2012.3

    住友財団  住友財団 基礎科学研究助成  住友財団 基礎科学研究助成 

    Hirotoshi MORI, Yuji MOCHIZUKI, Yuto KOMEIJI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \1500000 ( Direct Cost: \1500000 )

    本研究ではレアメタルの溶媒和化学を明らかにするシミュレーション技術として,特にランタ二ドの溶媒和に着目し, モデル内殻ポテンシャル法を基盤とした開殻系第一原理分子動力学法の開発を行った。4f軌道の空間的広がりが5d,6s軌道に比べ明らかに小さく,周囲の溶媒の揺らぎに露に影響されないことに着目し 4f一電子を擬内殻軌道として取り扱った4f-in-Coreモデル内殻ポテンシャルを開発した。本手法の開発により,開殻電子状態をもつランタニド溶媒和系を,電子相関・相対 論効果を含めた高精度計算が簡便に行える閉殻系として取り扱うことができるようになった。この手法をランタ二ドイオンの水和に応用に,前期ランタ 二ドでは9水和.後期ランタニドでは8水和の水和構造をとることを理論的に示した。

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  • Development of relativistic model core potentials for lanthanide elements and their applications to lanthanide complex chemistry

    Grant number:20850016  2008.10 - 2010.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Research Activity start-up  Ochanomizu University

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \2873000 ( Direct Cost: \2210000 、 Indirect Cost: \663000 )

    New relativistic model core potential (MCP) parameters for lanthanide elements and analytic energy hessian code were developed. The developed MCPs were applied to lanthanide complex chemistry.

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  • Development of Quantum Chemical Calculation System for Bio-Molecular System by means of Fragment Molecular Orbital Method

    2008.4 - 2010.3

    Japan Science and Technology Agency  JST CREST  JST CREST 

    Shigenori TANAKA

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    Grant type:Competitive

    Grant amount: \5200000 ( Direct Cost: \4000000 、 Indirect Cost: \1200000 )

    本研究では巨大分子の電子状態を非経験的に計算する効率的な手法であるフラグメント分子軌道法のプログラムABINIT-MPを基に、金属を含んだ酵素反応や光励起反応も扱えるように機能を拡張し、汎用の第一原理生体分子シミュレーションシステムを開発した。これにより、中規模のPCクラスターでも溶液中の蛋白質や核酸に関する現実的な生体化学反応の分子シミュレーションが可能となり、生体の機能解明や創薬等に大きく寄与することができた。本プロジェクトにおいて、森グループは特に金属をモデリングするための手法「相対論的モデルポテンシャル(MCP)法とフラグメント分子軌道法の連携プログラムの開発」に携わった。

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  • New Development of an Optically -Durable Molecular Memory by the Use of Theoretical Design for Proton-Electron Coupled Sy stem

    Grant number:18350074  2006 - 2008

    Kyushu University  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (B)  Kyushu University

    三好 永作

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    Grant type:Competitive

    Grant amount: \17220000 ( Direct Cost: \15600000 、 Indirect Cost: \1620000 )

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  • Theoretical Design of Molecular Switching System using Proton-Electron Interaction

    2005.4 - 2007.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for JSPS Fellow 

    Hirotoshi MORI

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount: \1900000 ( Direct Cost: \1900000 )

    分子スイッチの実現を目指したプロトン-電子相互作用系の候補のプロトタイプ,[Co(biimidazolate)(o-quinone)_2]_2に関して基底および励起電子状態の予測を密度汎関数法・時間依存密度汎関数法・スピン軌道相互作用を考慮した配置間相互作用法により検討した。計算結果,このプロトタイプ錯体は,紫外光・可視光照射によりスピン多重度を相互変換するLIEEST現象を示し,それに伴いプロトン移動を生じるプロトン-電子相互作用系になることを示すことができた。また,分子軌道相互作用を用いた理論的観点から,プロトン-電子相互作用を最大化するように錯体配位子の化学修飾によるチューニングを試み,o-quinone配位子にt-buthyl基を導入することにより,プロトン-電子相互作用を強めることができることを示し,プロトン-電子相互作用系の実現に向けた理論的設計指針を得ることができた。

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Allotted class

  • 2023   化学1   Department

  • 2023   卒業研究Ⅰ   Department

  • 2023   卒業研究Ⅱ   Department

  • 2023   基礎物理化学   Department

  • 2023   応用化学実験4   Department

  • 2023   量子化学   Department

  • 2023   応用化学特殊論文研修Ⅰ   Graduate school

  • 2023   応用化学特殊論文研修Ⅱ   Graduate school

  • 2023   応用化学特殊論文研修Ⅲ   Graduate school

  • 2023   応用化学特殊論文研修Ⅳ   Graduate school

  • 2023   応用化学特殊論文研修Ⅴ   Graduate school

  • 2023   応用化学特殊論文研修Ⅵ   Graduate school

  • 2023   応用化学特論   Graduate school

  • 2023   応用化学論文研修第一   Graduate school

  • 2023   応用化学論文研修第三   Graduate school

  • 2023   応用化学論文研修第二   Graduate school

  • 2023   応用化学論文研修第四   Graduate school

  • 2023   計算化学特論   Graduate school

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Teaching Experience

  • Advanced Physical Chemistry I

    Institution:"Department of Chemistry, University of Tsukuba"

  • Molecular Orbital Theory

    Institution:"Department of Chemistry, School of Science, Rikkyo University"

  • Chemical Information Science

    Institution:"Department of Chemistry, School of Science, Rikkyo University"

  • Chemical Reaction Dynamics

    Institution:"Department of Chemistry, Graduate School of Science, Ochanomizu University"

  • Advanced Quantum Molecular Science

    Institution:"Department of Chemistry, Graduate School of Science, Ochanomizu University"

  • Quantum Chemistry

    Institution:"Department of Chemistry, School of Science, Ochanomizu University"

  • Computational Chemistry

    Institution:"Department of Chemistry, School of Science, Ochanomizu University"

  • Physical Chemistry III

    Institution:"Department of Chemistry, School of Science, Ochanomizu University"

  • Physical Chemistry II

    Institution:"Department of Chemistry, School of Science, Ochanomizu University"

  • Advanced Computational Chemistry

    Institution:"Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University"

  • Advanced Theoretical Chemistry

    Institution:"Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University"

  • Laboratory Practices in Chemistry

    Institution:"Department of Physics, Industrial and Systems Engineering,Integrated Science, and Engineering for Sustainable Society, Faculty of Science and Engineering, Chuo University"

  • 化学実験

  • Structural Chemistry

    Institution:"Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University"

  • Fundamental Physical Chemistry

    Institution:"Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University"

  • 量子化学

  • 計算化学

  • 物理化学III

  • 物理化学II

  • 計算機化学特論

  • 理論化学特論

  • Advanced Theoretical Chemistry

    Institution:Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University

  • Advanced Physical Chemistry I

    Institution:Department of Chemistry, University of Tsukuba

  • 物理化学特論I

  • Molecular Orbital Theory

    Institution:Department of Chemistry, School of Science, Rikkyo University

  • 分子軌道論

  • 化学情報処理

  • Chemical Information Science

    Institution:Department of Chemistry, School of Science, Rikkyo University

  • 量子反応化学特論

  • Chemical Reaction Dynamics

    Institution:Department of Chemistry, Graduate School of Science, Ochanomizu University

  • 量子物性化学特論

  • Advanced Quantum Molecular Science

    Institution:Department of Chemistry, Graduate School of Science, Ochanomizu University

  • Quantum Chemistry

    Institution:Department of Chemistry, School of Science, Ochanomizu University

  • Computational Chemistry

    Institution:Department of Chemistry, School of Science, Ochanomizu University

  • Physical Chemistry III

    Institution:Department of Chemistry, School of Science, Ochanomizu University

  • Physical Chemistry II

    Institution:Department of Chemistry, School of Science, Ochanomizu University

  • Advanced Computational Chemistry

    Institution:Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University

  • Laboratory Practices in Chemistry

    Institution:Department of Physics, Industrial and Systems Engineering,Integrated Science, and Engineering for Sustainable Society, Faculty of Science and Engineering, Chuo University

  • 化学実験

  • Structural Chemistry

    Institution:Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University

  • 構造化学

  • 基礎物理化学

  • Fundamental Physical Chemistry

    Institution:Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University

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Committee Memberships

  • 2020.4 -  

    National Institute of Natural Science (NINS)   Research Center for Computational Science organizing committee  

  • 2020.4 -  

    Japan Association for Chemical Innovation   Technical Advisor  

  • 2020.4 -  

    自然科学研究機構   計算科学研究センター運営委員  

  • 2020.4 -  

    公益社団法人 新化学技術推進協会   技術顧問  

  • 2009.4 - 2017.3

    量子化学データベース研究会   委員  

  • 2009.4 - 2017.3

    Quantum Chemical Literature Database   Core Member  

  • 2013.4 - 2016.6

    Journal of Quantum Chemistry   編集委員  

  • 2013.4 - 2016.6

    Journal of Quantum Chemistry   Editor  

  • 2013.12 -  

    情報化学若手の会   情報化学若手の会 委員  

  • 2011.4 -  

    情報計算化学生物学会(CBI学会)   CBI ジャーナル編集委員  

  • 2010.4 - 2011.3

    有機/ナノ/冶金融合年鉱山型新レアメタル抽出技術研究会   有機/ナノ/冶金融合年鉱山型新レアメタル抽出技術研究会 委員  

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Social Activities

  • 技術情報協会:「マテリアルズインフォマティクスセミナー」講師 「物質の階層構造を考慮した第一原理マテリアルズ・インフォマティクス」

    Role(s): Lecturer

    技術情報協会  2018.12    

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    Audience: Researchesrs, General, Scientific, Company

    Type:Seminar, workshop

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  • 日本触媒学会コンピューター利用研究会セミナー 「電子状態・分子間相互作用評価のための精度と効率を兼備した有効ポテンシャル: モデル内殻ポテンシャルおよび有効フラグメントポテンシャル」

    Role(s): Lecturer

    日本触媒学会  2018.12    

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    Audience: Researchesrs, Scientific, Company

    Type:Seminar, workshop

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  • 情報機構:「マテリアルズインフォマティクスセミナー」講師 「分子フラグメントのアイデアを基とした第一原理分子シミュレーションと MI」

    Role(s): Lecturer

    情報機構  2018.12    

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    Audience: Researchesrs, General, Scientific, Company

    Type:Seminar, workshop

    昨今の機械学習・人工知能技術の発展は目覚ましく、材料設計分野においてもこれらの技術を取り入れた迅速材料設計が求められるようになってきています。本講座では、所望の物性をもつ材料の迅速設計を志向して「物質の階層構造に基づくマテリアルズ・インフォマティクスの手法」を簡潔に紹介します。理論的背景から始め、実際の研究成果の(機能性液体材料の設計例)までをカバーします。

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  • 都市ガスシンポジウム 2017 講演

    都市ガス協会  都市ガスシンポジウム 2017  2017.6    

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    Audience: Company

    Type:Lecture

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  • 第6回量子化学スクール~基礎理論と複雑分子系の理論~ ポスト「京」重点課題5:量子化学 計算物質科学人材育成コンソーシアム 第6回量子化学スクール 講師

    Role(s): Lecturer

    自然科学研究機構 分子科学研究所 ポスト「京」重点課題5 計算物質科学人材育成コンソーシアム(分子科学)  第6回量子化学スクール  2016.12    

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    Audience: College students, Graduate students, Researchesrs, Scientific, Company

    Type:Seminar, workshop

    近年、電子状態理論は大規模系や複雑分子系への適用が可能となってきました。そこで今回のスクールでは、電子状態理論の基礎から大規模系・複雑分子系への展開まで幅広く学んで頂ける講習会を企画しました。
    講義は、最先端の研究を行っておられる講師陣が担当し、電子状態理論の基礎から分かりやすく解説して頂きます。また、講師陣との意見交換や交流もできるように、参加者によるポスター発表も企画しました。積極的な参加を期待しています。 電子状態理論をはじめようとしている学部学生や大学院学生、若手研究者、実験研究者の方々など、電子状態理論に興味を持っておられる皆様のご参加をお待ちしております。

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  • 第5回量子化学スクール~基礎理論と複雑分子系の理論~ 講師 ポスト「京」重点課題5:量子化学 計算物質科学人材育成コンソーシアム

    Role(s): Lecturer

    自然科学研究機構 分子科学研究所 計算物質科学人材育成コンソーシアム(分子科学)  第5回量子化学ウインタースクール~基礎理論~ TCCIウインターカレッジ:量子化学 計算物質科学人材育成コンソーシアム 量子化学冬の学校  2015.11    

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    Audience: College students, Graduate students, Researchesrs, Scientific, Company

    Type:Seminar, workshop

    現在、電子状態理論は化学の幅広い分野で活用されています。最近では、ナノ・バイオ系など複雑系への応用も可能になっています。これらの研究においては、 電子状態理論の基礎を十分理解しておく必要があります。そこで今回は、電子状態理論の基礎的理解を深めることを目的としたスクールを企画しました。 電子状態理論の基礎として、分子軌道法、計算アルゴリズム、化学反応理論、電子相関理論、相対論的量子化学について、解説していただきます。
    いずれの講義についても、最先端で研究を行っておられる先生方を講師としてお招きし、基礎から分かりやすく解説していただきます。また、講師陣との 見交換や交流もできるように、参加者によるポスター発表も行います。積極的な参加をよろしくお願いします。

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  • 第4回量子化学ウインタースクール~大規模系を目指した基礎理論~ TCCIウインターカレッジ:量子化学

    Role(s): Lecturer

    自然科学研究機構 分子科学研究所 計算物質科学人材育成コンソーシアム(分子科学)  第4回量子化学ウインタースクール~大規模系を目指した基礎理論~ TCCIウインターカレッジ:量子化学 計算物質科学人材育成コンソーシアム 量子化学冬の学校  2014.12    

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    Audience: College students, Graduate students, Researchesrs, Scientific, Company

    Type:Seminar, workshop

    現在、電子状態理論は大規模系や複雑系への適用が可能になっています。その背景には、大規模系を目指した理論開発や高並列化など、様々な取り組みがあります。今回のスクールでは電子状態理論の基礎からはじめて、これらの大規模系の理論までをカバーする講義を企画しました。具体的には、分子軌道法の基礎、有効ポテンシャル、第二量子化、分子系の磁気的性質、大規模系の理論への展開について、解説していただきます。また、講義では簡単な演習も行います。
    いずれの講義についても、最先端で研究を行っておられる先生方を講師としてお招きし、基礎から分かりやすく解説していただきます。また、講師陣との意見交換や交流もできるように、参加者によるポスター発表も行います。積極的な参加を期待しています。

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  • フリーの量子化学計算ソフト ABINIT-MP Open 上での相対論的電子状態計算プログラムの公開

    2012.4 -  

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    Audience: College students, Graduate students, Teachers, Researchesrs, General, Scientific, Company

    Type:Other

    巨大分子を志向した電子状態理論「フラグメント分子軌道法」に対応している量子化学計算プログラム ABINIT-MP Open において、重金属の物性評価に必須な相対論的電子状態計算を可能とする、相対論的モデルポテンシャルのプログラムを開発し公開している。

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    Audience: College students, Graduate students, Teachers, Researchesrs, General, Scientific, Company

    Type:Other

    量子化学計算プログラムGAMESSにおいて相対論的電子状態計算を可能とする、相対論的モデルポテンシャルのプログラムを開発し公開している。

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