H. Mori

发表

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

Takeshi Ishikawa, Hiroaki Tokiwa, Hirotoshi Mori, 2006 .

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

T. Nakano, Y. Komeiji, Y. Mochizuki, 2010 .

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

A. Yamagishi, H. Mori, Hisako Sato, 2011, The Journal of chemical physics.

Recent Advances in Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations

T. Nakano, Y. Komeiji, Y. Mochizuki, 2012 .

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

J. Tuszynski, M. Klobukowski, H. Mori, 2008 .

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

H. Mori, Nahoko Kuroki, 2018, The journal of physical chemistry. B.

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

Y. Komeiji, Y. Mochizuki, H. Mori, 2012 .

A theoretical study of the physicochemical mechanisms associated with DNA recognition modulation in artificial zinc-finger proteins.

Kaori Ueno-Noto, H. Mori, 2011, The journal of physical chemistry. B.

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

T. Yaita, H. Mori, E. Miyoshi, 2008, Chemistry.

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

H. Mori, Fabian Weber, 2022, npj Computational Materials.

Importance of spin–orbit coupling effect and solvent effect in electronic transition assignments of PtII complexes: In the case of cis/trans-[PtIICl2(NH3)2]

Y. Mochizuki, H. Mori, N. Matsushita, 2013 .

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

H. Mori, Nahoko Kuroki, 2016 .

Theoretical study of low-lying electronic states of Mn2 using a newly developed relativistic model core potential

H. Mori, E. Miyoshi, M. Mon, 2008 .

CO2/Hydrocarbon Selectivity of Trihexyl(tetradecyl)phosphonium-Based Ionic Liquids

F. Chowdhury, Hidetaka Yamada, H. Mori, 2022, Industrial & Engineering Chemistry Research.

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]

H. Mori, E. Miyoshi, 2008 .

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

T. Nakano, Y. Komeiji, Y. Mochizuki, 2014 .

Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln(III) Ions

Y. Komeiji, Y. Mochizuki, H. Mori, 2015 .

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

H. Mori, E. Miyoshi, 2007 .

Theoretical study of interactions between the Si(1 1 1) surface and metal atoms

Y. Sakai, H. Mori, E. Miyoshi, 2002 .

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

H. Mori, Nahoko Kuroki, Yukina Uchino, 2022, Scientific Reports.

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

Y. Mochizuki, H. Mori, E. Miyoshi, 2010 .

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.

Ho‐Chol Chang, H. Mori, Akinobu Nakada, 2020, The Journal of organic chemistry.

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

A. Yamagishi, H. Mori, Hisako Sato, 2018, Physical chemistry chemical physics : PCCP.

Development of Helical Aromatic Amide Foldamers with a Diphenylacetylene Backbone.

H. Kagechika, H. Mori, T. Yokozawa, 2020, The Journal of organic chemistry.

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

H. Mori, A. Matsuda, 2011, CP 2011.

POSSIBILITY OF MOLECULAR-SWITCH WITH CONTROLLED HYDROGEN BOND: UTILITY OF COMBINATION OF 2,2′-BIIMIDAZOLE AND REDOX-ACTIVE LIGAND

H. Mori, E. Miyoshi, 2005 .

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

H. Kagechika, H. Mori, T. Hirano, 2018, The Journal of organic chemistry.

Application of fragment molecular orbital scheme to silicon-containing systems

Kiyoshi Tanaka, Takeshi Ishikawa, Hiroaki Tokiwa, 2006 .

Theoretical quest for photoconversion molecules having opposite directions of the electric dipole moment in S0 and S1 states.

N. Ohta, H. Mori, E. Miyoshi, 2009, The Journal of chemical physics.

Room-temperature Phosphorescence Emitters Exhibiting Red to Near-infrared Emission Derived from Intermolecular Charge-transfer Triplet States of Naphthalenediimide-Halobenzoate Triad Molecules.

Y. Hisaeda, H. Mori, K. Kimura, 2021, Chemistry.

A Quantum Chemical Study on Hydration of Ra (II): Comparison with the Other Hydrated Divalent Alkaline Earth Metal Ions

H. Mori, A. Matsuda, 2014 .

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

Hirotoshi Mori, Aya Matsuda, H. Mori, 2014, Journal of Solution Chemistry.

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

H. Mori, E. Miyoshi, T. Tsutsui, 2007 .

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

H. Mori, E. Miyoshi, K. Ohashi, 2002 .

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

Y. Mochizuki, H. Mori, Nahoko Kuroki, 2023, Journal of Chemical Education.

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

K. Takano, H. Mori, Hitomi Kikuchi, 2011 .

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

Y. Sakai, H. Mori, E. Miyoshi, 2003 .

Electron affinities of heavier phosphoryl and thiophosphoryl halides APX3 (A = O, S and X = Br, I)

Hirotoshi Mori, Mariusz Klobukowski, Eisaku Miyoshi, 2007, J. Comput. Chem..

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

H. Mori, Fabian Weber, 2023, RSC advances.

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

M. Haga, H. Mori, M. Tadokoro, 2019, Dalton transactions.

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

H. Mori, Nahoko Kuroki, 2018 .

Electronic band structure calculations on thin films of the L21 full Heusler alloys X2YSi (X, Y = Mn, Fe, and Co): Toward spintronic materials

T. Yoshitake, H. Mori, E. Miyoshi, 2012 .

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

H. Mori, Nahoko Kuroki, Shiori Watabe, 2023, ACS omega.

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

F. Chowdhury, Hidetaka Yamada, H. Mori, 2023, The journal of physical chemistry. B.

Calibration of new model core potentials for main group elements

M. Klobukowski, H. Mori, E. Miyoshi, 2009 .

Revised model core potentials of s‐block elements

Hidenori Anjima, Shinya Tsukamoto, Hirotoshi Mori, 2007, J. Comput. Chem..

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

H. Mori, C. Okabe, H. Sekiya, 2002 .

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

Y. Mochizuki, H. Mori, E. Miyoshi, 2011 .

The ABINIT-MP Program

Hirotoshi Mori, Yoshinobu Akinaga, Yuto Komeiji, 2021 .

CASSCF and CASPT2 calculations for lanthanide trihalides LnX3 using model core potentials

H. Mori, E. Miyoshi, H. Tatewaki, 2009 .

Origin of high oxygen reduction reaction activity of Pt12 and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters

H. Mori, K. Miyazaki, 2017, Scientific Reports.

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

H. Mori, Nahoko Kuroki, Shun Maruyama, 2020 .