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教員紹介
ナカオ ヨシヒデ
NAKAO YOSHIHIDE
中尾 嘉秀
所属
九州産業大学 生命科学部 生命科学科
職種
准教授
論文
Quantum states of the endohedral fullerene Li+@C60 surrounded by anions: energy decomposition analysis of nuclear wave functions 2021/03/18
Redox-coupled alkali-metal ion transport mechanism in binder-free films of Prussian blue nanoparticles 2019/01/30
Theoretical study on steric deconjugation of poly(3-hexylthiophene) through bromination 2017/09/01
Reversible formation and cleavage of Pt→Ag dative bonds in a pre-organized cavity of a luminescent heteropolynuclear platinum(II) complex 2017/03/30
Photo absorption of p-coumaric acid in aqueous solution: RISM-SCF-SEDD theory approach 2017/03/27
Different structural preference of Ag(I) and Au(I) in neutral and cationic luminescent heteropolynuclear platinum(II) complexes: Z (U)-shaped Pt2M2 type vs. trinuclear PtM2 type 2016/02/22
Heterolytic Activation of Dihydrogen Molecule by Hydroxo-/Sulfido-Bridged Ruthenium?Germanium Dinuclear Complex. Theoretical Insights 2015/01/05
Highly luminescent imidoylamidinato platinum(II) complexes formed by the coupling of 1H-pyrazole-1-carboxamidine with nitriles used as reaction solvents 2014/10/03
Complicated Electronic Process of C-C σ-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study 2012/11/19
Synthesis and Structure-Property Relationships of 2,2′-Bis(benzo[b]phosphole) and 2,2-Benzo[b]phosphole-Benzo[b]heterole Hybrid π Systems 2012/11/09
Theoretical Study of Dihydrogen Activation by a Trinuclear Ruthenium μ3-Imido Complex 2012/07/18
Syntheses and Luminescent Properties of 3,5-Diphenylpyrazolato-Bridged Heteropolynuclear Platinum Complexes. The Influence of Chloride Ligands on the Emission Energy Revealed by the Systematic Replacement of Chloride Ligands by 3,5-Dimethylpyrazolate 2012/07/09
Oscillator strength of symmetry-forbidden d-d absorption of octahedral transition metal complex: theoretical evaluation. 2012/02/22
Theoretical Study of Inverted Sandwich Type Complexes of 4d Transition Metal Elements: Interesting Similarities to and Differences from 3d Transition Metal Complexes 2012/01/27
Effects of Carbon-Metal-Carbon Linkages on the Optical, Photophysical, and Electrochemical Properties of Phosphametallacycle-Linked Coplanar Porphyrin Dimers 2011/12/21
Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum 2011/08/10
Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease 2011/08/05
Carbon Nanotube Wiring of Donor-Acceptor Nanograins by Self-Assembly and Efficient Charge Transport 2011/04/14
A resonance theory consistent with Mulliken-population concept 2011/02/16
Theoretical study of 1,6-anhydrosugar formation from phenyl D-glucosides under basic condition: reasons for higher reactivity of β-anomer. 2010/11/17
Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior 2010/11/16
Theoretical Study of Excited States of Pyrazolate- and Pyridinethiolate-Bridged Dinuclear Platinum(II) Complexes: Relationship between Geometries of Excited 2010/08/30
Electronic structure of four-coordinate iron(I) complex supported by a bis(phosphaethenyl)pyridine ligand 2010/07/01
Pd(II)-Promoted Direct Cross-Coupling Reaction of Arenes via Highly Regioselective Aromatic C-H Activation: A Theoretical Study 2010/02/13
Selective Formation and Efficient Photocurrent Generation of [70]Fullerene-Single-Walled Carbon Nanotube Compositess 2010/01/11
Inverted Sandwich Type Dinuclear Chromium(I) Complex and Its Analogues of Scandium(I), Titanium(I), Vanadium(I), Manganese(I), and Iron(I): Theoretical Study of Electronic Structure and Bonding Nature 2009/12/28
Comparison of Electronic Structures and Light-induced Excited Spin State Trapping between [Fe(2-picolylamine)3]2+ and Its Iron(III) Analogue 2009/12/17
{2+2} Cycloaddition of Alkyne with Titanium-Imido Complex. Theoretical Study of Determining Factor of Reactivity and Regioselectivity 2009/11/02
Theoretical prediction of O-H, Si-H, and Si-C σ-bond activation reactions by titanium(IV)-imido complex 2009/09/30
Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd? 2009/09/05
Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes 2009/08/11
Thermal degradation of methyl beta-D-glucoside. a theoretical study of plausible reaction mechanisms. 2009/07/27
New Palladium(II) Complex of P,S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition 2009/07/14
Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set 2009/06/01
Theoretical investigation of μ-O-bridged dinuclear Re complexes. Electronic structure, bonding nature, and absorption spectra 2009/03/30
A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity 2009/03/24
Bidirectional Chemo-switching of Spin State in a Microporous Framework 2009/03/17
Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: "Oxygen Activation" vs "Substrate Activation" 2009/03/16
Luminescent Heteropolynuclear Complexes of 3,5-Dimethylpyrazolate [Pt2Au2M2(Me2pz)8] (M=Ag, Cu) Showing the Synergistic Effect of Three Transition Elements in the Excited State. 2009/03/12
Bonding nature of open-lantern-type dinuclear Cr(II) complexes. Theoretical study with the MRMP2 method. 2009/03/09
How to Stabilize η3-Silapropargyl/Alkynylsilyl Complex of [CpL2M]+(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical Prediction 2008/11/26
Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium(II)-Vinyl Complex? Theoretical Study. 2008/09/04
Synthesis of Thiophene-Containing Hybrid Calixphyrins of the 5,10-Porphodimethene Type. 2008/05/30
Heteropolynuclear Complexes of 3,5-Dimethylpyrazolate [Pt2M4(Me2pz)8] (M = Ag, Cu). Highly Luminescent Character of the Triplet Excited State Based on Mixed-Metal Cores. 2008/05/06
Theoretical Study of Pyrazolate-Bridged Dinuclear Platinum(II) Complexes: Interesting Potential Energy Curve of the Lowest Energy Triplet Excited State and Phosphorescence Spectra. 2008/04/17
Regioselective β-Metalation of meso-Phosphanylporphyrins. Structure and Optical Properties of Porphyrin Dimers Linked by Peripherally Fused Phosphametallacycles. 2008/03/18
Frontier orbital consistent ntum capping potential (FOC-QCP) for bulky ligand of transition metal complexes. 2008/02/13
Syntheses, structures, and coordination chemistry of phosphole-containing hybrid calixphyrins: promising macrocyclic P,N2,X-mixed donor ligands for designing reactive transition-metal complexes. 2007/12/28
Theoretical Study of Tungsten η3-Silaallyl/η3-Vinylsilyl and Vinyl Silylene Complexes: Interesting Bonding Nature and Relative Stability. 2007/07/26
Theoretical Study of Oxidative Additions of H2 and MeCN to a Nickel(0) Complex: Significantly Large Correlation Effects and Characteristic Features of the Reaction. 2007/07/17
Binding Energy of Transition-Metal Complexes with Large π-Conjugate Systems. Density Functional Theory vs Post-Hartree-Fock Methods. 2007/07/07
Theoretical Study of C-H and N-H σ-Bond Activation Reactions by Titinium(IV)-Imido Complex. Good Understanding Based on Orbital Interaction and Theoretical Proposal for N-H σ-Bond Activation of Ammonia. 2007/06/19
Theoretical Study of Low-Spin, High-Spin, and Intermediate-Spin States of [FeIII(pap)2]+ (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of Light-Induced Excited Spin State Trapping. 2007/06/05
Localization or Delocalization in the Electronic Structure of Creutz-Taube-Type Complexes in Aqueous Solution. 2007/02/14
Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M=Rh or Ir; X=H or Cl): Theoretical study. 2007/01/01
Discrete Sandwich Compounds of Monolayer Palladium Sheets. 2006/08/25
Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp(CO)2W]+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction. 2006/08/22
Theoretical Study of Rhenium Dinuclear Complexes: Re-Re Bonding Nature and Electronic Structure. 2006/07/14
A New Analysis of Molecular Orbital Wave Functions Based on Resonance Theory. 2006/07/06
Deep Blue Mixed-Valent PtIIIPtIIIPtII Complex [Pt3Br2(μ-pz)6] (pz=Pyrazolate) Showing Valence-Detrapping Behavior in Solution. 2006/06/26
Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules. 2006/06/06
Theoretical Study of M(PH3)2 Complexes of C60, Corannulene (C20H10), and Sumanene (C21H12) (M = Pd or Pt). Unexpectedly Large Binding Energy of M(PH3)2(C60). 2005/08/16
Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M2(μ-η2-H…SiH2)2(PH3)2 (M = Pd or Pt). New Insight into the Bonding Nature. 2005/07/09
Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(0) Complexes. Theoretical Proposals. 2005/06/15
Theoretical Study of Cp2Zr-, (MeO)2Zr-, and M(PH3)-Mediated Coupling Reactions of Acetylenes (M = Ni, Pt). Significant Differences between Early- and Late-Transition-Metal Complexes. 2005/03/31
Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects. 2005/02/23
The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method 2004/12/21
Bis(μ-silylene)-Bridged Dinuclear Rhodium(0) Complex and Its Palladium(0) and Platinum(0) Analogues. Theoretical Study of Their Electronic Structure, Bonding Nature, and Interconversion between μ-Disilene-Bridged Form and Bis(μ-silylene)-Bridged Form. 2004/08/25
A local second-order Moller-Plesset method with localized orbitals: A parallelized efficient electron correlation method 2004/04/08
A CASCI-MRMP method based on Kohn-Sham orbitals 2002
Multireference Moller-Plesset method with a complete active space configuration interaction reference function 2001/07/08
Theoretical study of first-row transition metal oxide cations 2001/05/08
Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory. 2001/03/22
Theoretical study of ammonia activation by M+ (M = Sc, Ni, Cu) 1999/06/08
Effect of Static Jahn-Teller Distortion on the Li
+
Transport in a Copper Hexacyanoferrate Framework 2022/09/22