光合成細菌の反応中心複合体を用いた高効率な太陽電池の開発

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1246/bcsj.20190040

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/acs.chemrev.7b00733

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DOI： 10.1021/jacs.6b09067

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DOI： 10.1073/pnas.1518206113

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DOI： 10.1021/acsnano.5b04615

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DOI： 10.1002/anie.201311134

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DOI： 10.1021/ja111021e

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DOI： 10.1021/acs.langmuir.3c04015

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DOI： 10.1038/s41928-024-01121-3

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DOI： 10.1021/acs.langmuir.3c02883

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DOI： 10.1021/acs.joc.3c01167

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DOI： 10.1021/acsomega.3c03456

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DOI： 10.1021/acs.jpca.3c00360

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DOI： 10.1039/d3re00032j

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DOI： 10.1002/smll.202205857

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DOI： 10.1021/jacs.3c00805

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DOI： 10.1021/jacs.2c07290

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DOI： 10.1021/jacsau.2c00618

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DOI： 10.1021/acsomega.2c05988

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Shear adhesive strength between epoxy resin and copper surfaces: a density functional theory study

DOI： 10.1039/D2CP03354B

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DOI： 10.1021/acs.jpcc.2c04656

Repository Public URL： https://hdl.handle.net/2324/6795486

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DOI： 10.1021/acsomega.2c01544

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DOI： 10.1063/5.0083486

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DOI： 10.1007/s11244-021-01512-2

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DOI： 10.1021/acs.langmuir.1c02653

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DOI： 10.1021/acsomega.1c05914

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DOI： 10.1038/s43246-021-00159-6

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DOI： 10.1021/acs.langmuir.1c01935

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DOI： 10.1039/d1cp00345c

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DOI： 10.26434/chemrxiv.14728860.v1

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Although the C-H bond of methane is very strong, it can be easily dissociated on the (110) surface of β-PtO2. This is because a very stable Pt-C bond is formed between the coordinatively unsaturated Pt atom and CH3 on the surface. Owing to the stable nature of the Pt-C bond, CH3 is strongly bound to the surface. When it comes to methanol synthesis from methane, the Pt-C bond has to be cleaved to form a C-O bond during the reaction process. However, this is unlikely to occur on the β-PtO2 surface: The activation energy of the process is calculated to be so large as 47.9 kcal/mol. If the surface can be modified in such a way that the ability for the C-H bond activation is maintained but the Pt-C bond is weakened, a catalyst combining the functions of C-H bond cleavage and C-O bond formation can be created. For this purpose, analyzing the orbital interactions on the surface is found to be very useful, resulting in a prediction that the Pt-C bond can be weakened by replacing the O atom trans to the C atom with a N atom. This would be a sort of process to make β-PtO2 a mixed anion compound. Density functional theory simulations of catalytic reactions on the β-PtO2 surface show that the activation energy of the rate-limiting step of methanol synthesis can be reduced to 27.7 kcal/mol by doping the surface with N.

DOI： 10.1021/acsomega.1c01476

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DOI： 10.1021/acs.langmuir.1c00285

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DOI： 10.1021/acs.jpcc.0c10907

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DOI： 10.1021/acsomega.0c04913

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Epoxy resin adhesives are widely used for joining metal alloys in various industrial fields. To elucidate the adhesion mechanism microscopically, we investigated the interfacial interactions of epoxy resin with hydroxylated silica (0 0 1) and γ-alumina (0 0 1) surfaces using periodic density functional theory calculations as well as density of states (DOS) and crystal orbital Hamilton population (COHP) analyses. To better understand the interfacial interactions, we employed and analyzed water and benzene molecules as hydrophilic and hydrophobic adsorbates, respectively. Structural features and calculated adhesion energies reveal that these small adsorbates have a higher affinity for the γ-alumina surface than that for the silica surface, while a fragmentary model for the epoxy resin exhibits a strong interaction with the silica surface. This discrepancy suggests that the structural features of the hydroxylated silica surface dictate its affinity to a specific species. Partial DOS and COHP curves provide evidence for the presence of OH-πinteractions between the OH groups on the surfaces and the benzene rings of the epoxy resin fragments. The orbital interaction energies of the H-bonding and OH-πinteractions evaluated from the integrated COHP indicate that the OH-πinteraction is a nonnegligible origin of the adhesion interaction, even when polymers with hydrophobic benzene rings are adsorbed on hydroxylated surfaces.

DOI： 10.1021/acsomega.0c03798

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This is a longish, theoretical paper dealing with the molecular conductance of H2 and π-stacked ethylene. At different levels of theory ranging from single-determinant to multireference, from open boundary to periodic boundary, from semiempirical to ab initio, from Green's function theory to graph theory, and from localized atomic orbitals to plane waves, the molecular junctions of H2 and ethylene were calculated and analyzed. It was found based on simplistic models as well as sophisticated, higher-level simulations that moderately stretching the H-H bond or compressing the ethylene π-stack increases not only the diradical character of these systems but also their conductance in the range where these two parameters show a positive correlation. Negative correlation is also observed under extreme stretching of the H-H bond or extreme compression of the ethylene πstack. Challenges in experimental realization of the proposed molecular junctions and verification of the theoretical predictions were discussed. Digressions seen here and there in this paper may be informative and taken as a demonstration of theoreticians' way of applying insight gained from a simplistic model to a realistic system.

DOI： 10.1021/acs.jpcc.0c06198

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In this paper, an orbital correlation diagram is proposed for the purpose of understanding and predicting a surface reaction. To deal with the electronic structure of a surface, one may need to rely on a cluster model or a surface slab model. Band (crystal) orbitals calculated at the Σ point in the reciprocal space for the unit cell of the slab model with periodicity are found helpful for the construction of the correlation diagram. By using the diagram thus established, the C-H bond activation reaction of methane on an IrO2 surface is investigated. The energy level of the dz2 orbital of a coordinatively unsaturated Ir atom in the surface is found to be important for determining the activation barrier of the reaction. The activation energy can be reduced by lowering the energy level of the dz2 orbital. Conversely, a rise in the energy of the dz2 orbital leads to an increase in the activation barrier. To make the dz2 orbital energy change, the concept of mixed-anion compounds is adopted. The replacement of an oxide with a different anion allows one to tune the crystal field splitting of metal oxides. IrO2 doped with F as an axial ligand yields a lower-lying dz2 orbital level, while the orbital goes up in energy when IrO2 is doped with N. This trend is consistent with what is expected from the electronegativity of each dopant. A perfect inverse linear correlation is found between the activation energy of the reaction and the electronegativity. By changing the dopant, one may have control over the reactivity of IrO2.

DOI： 10.1021/acs.jpcc.0c04541

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1080/00218464.2020.1807958

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DOI： 10.1021/acs.jpcc.0c01106

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/acs.jpcc.0c01106

Language：Japanese   Publishing type：Research paper (scientific journal)  

According to the current superposition law in nanoscale, the conductance gets more than doubled when the number of paths is doubled. The superposition law can be applied to the molecular graph, which is a discrete mathematical expression for a structure consisting of nodes and edges. We previously revealed that the aromatic parallel circuit i.e. benzene molecule breaks the superposition law. In this paper, we show that [4n+2] annulenes also break the current superposition law from the viewpoint of orbital interaction between two fragments in the parallel circuit.

DOI： 10.2477/jccj.2019-0038

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/acs.jpcc.9b08595

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DOI： 10.1021/acs.jpcc.9b08595

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DOI： 10.1021/acs.inorgchem.9b03046

Language：English   Publishing type：Research paper (scientific journal)  

When certain pairs of atoms in a π-conjugated molecule are connected with nanometer-scale source and drain electrodes, the remarkable quantum interference (QI) effect may arise. In this case, the electron transmission probability is significantly suppressed due to the QI effect. Tight-binding approaches, such as the Hückel molecular orbital (HMO) model, have revealed important features of this quantum phenomenon. However, important deviations from experiments and from more sophisticated calculations are known for a variety of cases. Here, we propose an extension of the HMO method to include non-nearest-neighbor interactions. Such long-range interactions (LRIs) are implemented in the HMO model in the form of a damping function that decays as the topological distance - the number of bonds separating two atoms - gets larger. The proposed model is further developed so that a geometric modification, i.e., the rotation around a single bond, can be taken into account. Our results show that LRI affects both the location of the antiresonance peak due to QI and the intensity of QI, even suppressing it in some cases. These results agree well with what was observed in a Density Functional based Tight-Binding (DFTB) study reported in the literature. These properties can be interpreted on the basis of a graph-theoretic path-counting model as well as the molecular orbital theory. In addition, the geometric LRI model is shown to reproduce the change of transmission as a function of rotation around the single bond separating two benzene rings in biphenyl, in agreement with what was observed in both experiment and DFTB calculation.

DOI： 10.1063/1.5097330

Language：Others   Publishing type：Research paper (scientific journal)  

© 2019 Author(s). When certain pairs of atoms in a π-conjugated molecule are connected with nanometer-scale source and drain electrodes, the remarkable quantum interference (QI) effect may arise. In this case, the electron transmission probability is significantly suppressed due to the QI effect. Tight-binding approaches, such as the Hückel molecular orbital (HMO) model, have revealed important features of this quantum phenomenon. However, important deviations from experiments and from more sophisticated calculations are known for a variety of cases. Here, we propose an extension of the HMO method to include non-nearest-neighbor interactions. Such long-range interactions (LRIs) are implemented in the HMO model in the form of a damping function that decays as the topological distance - the number of bonds separating two atoms - gets larger. The proposed model is further developed so that a geometric modification, i.e., the rotation around a single bond, can be taken into account. Our results show that LRI affects both the location of the antiresonance peak due to QI and the intensity of QI, even suppressing it in some cases. These results agree well with what was observed in a Density Functional based Tight-Binding (DFTB) study reported in the literature. These properties can be interpreted on the basis of a graph-theoretic path-counting model as well as the molecular orbital theory. In addition, the geometric LRI model is shown to reproduce the change of transmission as a function of rotation around the single bond separating two benzene rings in biphenyl, in agreement with what was observed in both experiment and DFTB calculation.

DOI： 10.1063/1.5097330

Language：Others   Publishing type：Research paper (scientific journal)  

Methane activation is usually assumed to take place on top of metal surfaces or metal clusters. It can also occur at the metal-support interface in metal-supported catalysts with reducible oxides, such as CeO . In the present work, we exploit density functional theory with an additional Hubbard-like parameter (DFT + U) to calculate the activation of methane at an O site interfacing a Ni metal cluster on a support, CeO (111) surface. Two reaction routes, namely, radical and nonradical routes, are taken into account. We show that the nonradical route is favored with an apparent activation energy of 18.1 kcal/mol, which is lower than that for the radical route by 15.0 kcal/mol. In the nonradical route, the formation of a four-centered transition-state structure is observed while a C-H bond of methane is being cleaved to form an OH moiety and a CH fragment that is being bound to the interfacial Ni atom. It is also found that the interfacial O atoms are out of the CeO surface plane with Ce-O bond distances being much longer than those in the crystalline bulk CeO , which allows them to be easily reduced, and hence, the interfacial O atoms become more reactive toward methane, as compared to the surface O atoms. The interactions between Ni cluster and the CeO (111) surface result in the reduction of two Ce ions to Ce , improving the reducibility of the interfacial O atoms. This should be an important key to the facile methane activation. 2 4 2 3 2 2 4 2 4+ 3+

DOI： 10.1021/acs.jpcc.8b11973

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DOI： 10.1021/jacs.9b01420

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DOI： 10.1021/acs.jpcc.8b11973

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DOI： 10.1021/jacs.9b01420

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DOI： 10.1021/jacs.9b01420

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DOI： 10.1021/acsomega.9b00129

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DOI： 10.1021/acsomega.9b00129

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DOI： 10.1109/ICSJ.2018.8602784

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DOI： 10.1109/ICSJ.2018.8602784

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DOI： 10.1021/acs.nanolett.8b03503

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DOI： 10.1021/acs.nanolett.8b03503

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DOI： 10.1063/1.5048955

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DOI： 10.1063/1.5048955

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DOI： 10.1021/acs.jpcc.8b03184

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DOI： 10.1021/acs.jpcc.8b03184

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DOI： 10.1021/acs.chemrev.7b00733

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DOI： 10.1021/acs.jpcc.7b10877

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DOI： 10.1021/acs.jpcc.7b10877

Language：Japanese   Publishing type：Research paper (scientific journal)  

DOI： 10.1380/vss.61.91

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DOI： 10.1021/jacs.7b04410

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DOI： 10.1021/acs.jpcc.7b03493

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DOI： 10.1021/jacs.7b04410

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DOI： 10.1021/acs.jpcc.7b03493

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DOI： 10.1021/acs.jpcc.7b02274

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DOI： 10.1021/acs.jpcc.7b02274

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DOI： 10.1063/1.4972992

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DOI： 10.1063/1.4977080

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DOI： 10.1063/1.4972992

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DOI： 10.1063/1.4977080

Language：Japanese   Publishing type：Research paper (scientific journal)  

Language：Japanese   Publishing type：Research paper (scientific journal)  

We investigated the C–H bond cleavage of methane on various binary alloys using periodic density functional theory (DFT) calculations for catalyst screening. Cohesive energy, which strongly correlates with activation energy and heat of reaction for the C–H bond cleavage, was computed for 337 alloys in AFLOW database to enable rapid screening.

DOI： 10.2477/jccj.2017-0058

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jacs.6b09067

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DOI： 10.1002/chem.201600042

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DOI： 10.1002/chem.201600042

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DOI： 10.1016/j.poly.2015.09.050

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DOI： 10.1016/j.poly.2015.09.050

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DOI： 10.1073/pnas.1518206113

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/acsnano.5b04615

Language：Others  

Diradicals, lurking

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1063/1.4903043

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DOI： 10.1063/1.4903043

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DOI： 10.1002/anie.201311134

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DOI： 10.1021/jp407835d

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DOI： 10.1021/jp407835d

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DOI： 10.1002/cphc.201300136

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DOI： 10.1246/bcsj.20130089

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DOI： 10.1002/cphc.201300136

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1246/bcsj.20130089

Language：English   Publishing type：Research paper (scientific journal)  

Extended π-stacked molecules have attracted much attention since they play an essential role in both electronic devices and biological systems. In this article electron transport properties of a series of multilayered cyclophanes with the hydroquinone donor and quinone acceptor units in the external positions are theoretically studied with applications to molecular rectifiers in mind. Calculations of electron transport through the π-π stacked structures in the multilayered cyclophanes are performed by using nonequilibrium Green's function method combined with density functional theory. Calculated transmission spectra show that the conductance decreases exponentially with the length of the molecule with a decay factor of 0.75 Å^-1, which lies for the values between π-conjugated molecules and σ-bonded molecules. Applied bias calculations provide current-voltage curves, which exhibit good rectifying behavior. The rectification mechanism in the coherent transport regime is qualitatively explained by the response of the frontier orbital energy levels, especially LUMO levels, to the applied bias, where the rectifying direction is expected to be opposite to the Aviram-Ratner model. The maximum value of rectification ratio increases with an increase in the number of stacking layers due to the effective separation of the donor and acceptor parts, where effects from the opposite electrodes to the donor and acceptor are negligible. Multilayered donor-acceptor cyclophanes are suitable materials for investigating the relationship among electron transport properties, rectification properties, and molecular length (separation between the donor and acceptor parts).

DOI： 10.1021/jp308849t

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jp308849t

Language：English   Publishing type：Research paper (scientific journal)  

Electron transport properties through benzene molecules disubstituted with π-accepting cyanide and isocyanide anchor groups at their para and meta positions are investigated on the basis of a qualitative orbital analysis at the Hückel molecular orbital level of theory. The applicability of a previously derived orbital symmetry rule for electron transport is extended to the systems perturbed by the π-accepting anchor groups, where the HOMO-LUMO symmetry in the molecular orbital energies relative to the Fermi level is removed. The conservation of the HOMO-LUMO symmetry in the spatial distribution of the molecular orbitals between the unperturbed benzene molecule and the perturbed molecules with the anchor groups rationalizes symmetry-allowed electron transport through the para isomers. On the other hand, destructive interferences between the nearly 2-fold degenerate frontier orbitals constructed from the 2-fold degenerate orbitals of the unperturbed benzene molecule and the anchor groups lead to symmetry-forbidden electron transport through the meta isomers. The qualitative orbital thinking is supported by more quantitative density functional theory (DFT) calculations combined with the nonequilibrium Green's function (NEGF) method. The orbital analysis is a powerful tool for the understanding and rational design of molecular devices composed of π-conjugated hydrocarbons and those perturbed by the π-accepting anchor groups.

DOI： 10.1021/jp3068156

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jp3068156

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jp303843k

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jp305448q

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jp303843k

Language：English   Publishing type：Research paper (scientific journal)  

Spintronic properties of cyclobutadiene (CBD) systems are investigated based on a qualitative frontier orbital analysis. CBD undergoes a Jahn-Teller distortion from the square triplet state to the rectangular singlet state. According to the qualitative Hückel molecular orbital analysis, the electron transport through the square triplet state is symmetry allowed, whereas that through the rectangular singlet state is symmetry forbidden. The magnetic triplet state is a possible coexisting system of conductivity and magnetism. Sophisticated first-principles quantum chemical calculations are performed by using a realistic molecular junction model. Obtained results are in good agreement with the prediction based on the qualitative orbital analysis. Interesting spin filtering properties are found in the square-shaped CBD system. The high- and low-spin states of the square-shaped CBD system produce the spin-α and spin-β polarized conductance, respectively. The qualitative orbital analysis is useful as a guiding principle for designing molecular spintronics.

DOI： 10.1021/jp305448q

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1246/bcsj.20120028

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1246/bcsj.20120028

Language：Japanese   Publishing type：Research paper (scientific journal)  

Language：English   Publishing type：Research paper (scientific journal)  

Electron transport through π-π stacked materials has been studied theoretically and experimentally so far with versatile applications in mind. In this paper a novel π-π stacked molecular rectifier is proposed. Electron transport properties through cyclophane-type quinhydrone are investigated by using nonequilibrium Green's function method combined with density functional theory. The investigated molecule has a quinhydrone structure comprised of π-π stacked donor (hydroquinone) and acceptor (benzoquinone) pair due to the in-phase orbital interaction between the HOMO of hydroquinone and the LUMO of benzoquinone. A computed current-voltage curve shows rectifying behavior in the direction perpendicular to the ring plane. The maximum value of rectification ratio of 2.37 is obtained at 0.8 V. In this system the LUMO level plays a key role, and asymmetrical evolution of the LUMO level for positive and negative biases leads to the rectifying behavior. The present study is a basic step for further functionalization of a molecular rectifier based on transannular electron transport. The understanding of insight into the electron transport through a π-π stacked system will provide motivation for design of future molecular devices.

DOI： 10.1021/jp209547a

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jp209547a

Language：Japanese   Publishing type：Research paper (scientific journal)  

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DOI： 10.1021/ja2033926

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DOI： 10.1021/ja2033926

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DOI： 10.1021/jp202785b

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jp202785b

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/ja111021e

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jp110803a

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DOI： 10.1021/jp110803a

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DOI： 10.1246/cl.2011.174

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DOI： 10.1246/cl.2011.174

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DOI： 10.1021/jp905663r

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DOI： 10.1016/j.tsf.2009.07.037

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1016/j.tsf.2009.07.037

Language：English   Publishing type：Research paper (scientific journal)  

DOI： 10.1021/jp905663r

Language：Japanese   Publishing type：Research paper (scientific journal)  

The metal-molecule junctions have recently attracted increasing attention in the field of molecular electronics. The anchor groups that connect molecules with electrodes are of particular importance, since they play crucial roles in the electron transport. We here report that phosphine sulfides act as an anchor unit in single molecule junctions. As a model system, we designed and synthesized oligo(p-phenylene)s having dibenzophosphole sulfide (DBPS) groups as the anchor groups. The conductance measurements of the single molecule junctions using the STM method and theoretical calculations revealed that the DBPS indeed acted as an anchor unit. In addition, the electron-transport mechanism of the DBPS-anchored systems was found to be totally different from that of the thiol-anchored analogues due to the highly electron-accepting character of the DBPS groups.

DOI： 10.11494/kisoyuki.2009.0.221.0

Event date： 2018.9

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：愛知, 名古屋大学   Country：Japan  

14族のリチウム化合物はリチウムテトレライドと呼ばれる。その中でも、もっともリチウムの割合が高いLi17Tt4 (Tt = Si, Ge, Sn, Pb)は余剰電子を有していることが密度汎関数計算から明らかとなった。その余剰電子は核を離れて格子間に存在しているため、電子自身がアニオンとして振る舞う電子化物（エレクトライド）の一種であると考えられる。状態密度や電子密度の解析により、余剰電子の波動関数はそれを取り囲むイオンの波動関数と軌道相互作用をしており、新奇な結合様式が見いだされた。

Event date： 2018.3

Language：English   Presentation type：Oral presentation (general)  

Country：Japan  

Language：English   Presentation type：Oral presentation (general)  

Country：Taiwan, Province of China  

Language：Japanese  

Venue：福岡、九州大学筑紫キャンパス   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：オンライン   Country：Japan  

Language：English   Presentation type：Oral presentation (general)  

Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：オンライン   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：神奈川大学みなとみらいキャンパス   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：東京理科大学野田キャンパス   Country：Japan  

Language：English   Presentation type：Oral presentation (general)  

Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：新化学技術推進協会   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：大阪大学   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：島根大学   Country：Japan  

Language：English   Presentation type：Oral presentation (general)  

Country：Japan  

Language：English   Presentation type：Oral presentation (general)  

Country：Japan  

Event date： 2022.5

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2022.5

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2022.5

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2022.3

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：オンライン   Country：Japan  

Event date： 2021.12

Language：English  

Country：Japan  

Event date： 2021.11

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：オンライン   Country：Japan  

Event date： 2021.11

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：オンライン   Country：Japan  

Event date： 2021.10

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：オンライン   Country：Japan  

Event date： 2021.9

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：オンライン   Country：Japan  

Event date： 2021.5

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2021.5

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2021.3

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2021.3

Language：English  

Country：Japan  

Event date： 2021.3

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2021.3

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2021.3

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2020.11

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2020.9

Language：Japanese  

Venue：オンライン   Country：Japan  

Event date： 2019.12

Language：English  

Country：Japan  

Event date： 2019.12

Language：English   Presentation type：Oral presentation (general)  

Country：Japan  

Event date： 2019.3

Language：English   Presentation type：Oral presentation (general)  

Country：Japan  

Event date： 2019.1

Language：English  

Country：Japan  

Event date： 2018.11

Language：Japanese  

Venue：東京大学本郷キャンパス小柴ホール   Country：Japan  

Event date： 2018.11

Language：Japanese  

Venue：北海道大学 創成科学研究棟   Country：Japan  

Event date： 2018.10

Language：Japanese  

Venue：筑紫キャンパス　総合研究棟（C-CUBE）   Country：Japan  

Event date： 2018.10

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：広島、JMSアステールプラザ   Country：Japan  

Event date： 2018.10

Language：English  

Country：Japan  

Event date： 2018.9

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：福岡国際会議場   Country：Japan  

Event date： 2018.9

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：福岡国際会議場   Country：Japan  

Event date： 2018.7

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：東京大学（本郷キャンパス）   Country：Japan  

Event date： 2018.6

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：北海度、国民休暇村　支笏湖   Country：Japan  

Event date： 2018.5

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：愛知、岡崎   Country：Japan  

近年、IrO2 (110)面上においてメタンのCH結合が容易に解離するということが実験的に報告されている。我々はIrO2表面がCH結合を活性化するプロセスについてバンド計算及び分子軌道計算の両面から詳細に調べた。その結果、メタンの構造変形に伴う、HOMOのエネルギー準位および軌道分布の変化が重要であるということが明らかとなった。

Event date： 2018.3

Language：English   Presentation type：Oral presentation (general)  

Country：Japan  

Event date： 2018.1

Language：English  

Country：Japan  

Language：English  

Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：オンライン   Country：Japan  

Language：Japanese  

Venue：福岡、北九州国際会議場   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：横浜、慶應大矢上キャンパス   Country：Japan  

Language：Japanese  

Venue：札幌、北海道大学   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：横浜、慶応大矢上キャンパス   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：長野、信州大学工学部   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：千葉、東京理科大   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：慶應義塾大学 矢上キャンパス   Country：Japan  

Language：Japanese   Presentation type：Oral presentation (general)  

Venue：神奈川大学みなとみらいキャンパス   Country：Japan  

Language：Japanese  

Language：Japanese   Publishing type：Article, review, commentary, editorial, etc. (scientific journal)  

DOI： https://doi.org/10.2477/jccj.2021-0013

Language：Japanese  

Language：English  

Language：Japanese   Publishing type：Article, review, commentary, editorial, etc. (scientific journal)  

Language：Japanese  

Language：Japanese   Publishing type：Article, review, commentary, editorial, etc. (scientific journal)  

DOI： https://doi.org/10.2477/jccj.2019-0038

Language：Japanese  

Language：Japanese  

本稿では，アメリカのニューヨーク州イサカ市にある
コーネル大学にポスドクとして留学した 3 年間の経験を
研究と生活の面から書かせていただこうと思う

DOI： https://doi.org/10.1380/vss.61.91

Language：Japanese  

Type：Competition, symposium, etc. 

Type：Competition, symposium, etc. 

Type：Competition, symposium, etc. 

Type：Competition, symposium, etc. 

Type：Peer review 

Number of peer-reviewed articles in foreign language journals：17

Type：Peer review 

Number of peer-reviewed articles in foreign language journals：10

Type：Competition, symposium, etc. 

Type：Peer review 

Number of peer-reviewed articles in foreign language journals：12

Type：Competition, symposium, etc. 

Type：Competition, symposium, etc. 

Type：Competition, symposium, etc. 

Number of participants：30

Type：Competition, symposium, etc. 

Type：Competition, symposium, etc. 

Type：Peer review 

Number of peer-reviewed articles in foreign language journals：10

Type：Competition, symposium, etc. 

Type：Competition, symposium, etc. 

Type：Peer review 

Number of peer-reviewed articles in foreign language journals：31

This study examined the nature of the electronic structure of representative cross-conjugated polyenes from a Valence Bond (VB) perspective. Our VBSCF calculations on a prototypical dendralene model reveal a remarkable inhibition of the delocalization compared to linear polyenes. Especially along the C-C backbone, the delocalization is virtually quenched, so that these compounds can essentially be considered as sets of isolated butadiene units.

In recent years, a considerable interest has grown in the design of molecular nanowires with an increasing conductance with length. The development of such nanowires is highly desirable because they could play an important role in future molecular-scale circuitry. Whereas the first experimental observation of this nonclassical behavior still has to be realized, a growing number of candidate wires have been proposed theoretically. In this Letter, we point out that all the wires with an anti-Ohmic increasing conductance with length proposed so far share a common characteristic: their diradical character increases with length.

In this paper, we explore quantum interference (QI) in molecular conductance from the point of view of graph theory and walks on lattices. By virtue of the Cayley–Hamilton theorem for characteristic polynomials and the Coulson–Rushbrooke pairing theorem for alternant hydrocarbons, it is possible to derive a finite series expansion of the Green’s function for electron transmission in terms of the odd powers of the vertex adjacency matrix or Hückel matrix. This means that only odd-length walks on a molecular graph contribute to the conductivity through a molecule. Thus, if there are only even-length walks between two atoms, quantum interference is expected to occur in the electron transport between them.

Site-specific electron transport phenomena through benzene and benzenedithiol derivatives are discussed on the basis of a qualitative Hückel molecular orbital analysis for better understanding of the effect of anchoring sulfur atoms. A recent work for the orbital control of electron transport through aromatic hydrocarbons provided an important concept for the design of high-conductance connections of a molecule with anchoring atoms. In this work the origin of the frontier orbitals of benzenedithiol derivatives, the effect of the sulfur atoms on the orbitals and on the electron transport properties, and the applicability of the theoretical concept on aromatic hydrocarbons with the anchoring units are studied. The results demonstrate that the orbital view predictions are applicable to molecules perturbed by the anchoring units. The electron transport properties of benzene are found to be qualitatively consistent with those of benzenedithiol with respect to the site dependence. To verify the result of the Hückel molecular orbital calculations, fragment molecular orbital analyses with the extended Hückel molecular orbital theory and electron transport calculations with density functional theory are performed. Calculated results are in good agreement with the orbital interaction analysis. The phase, amplitude, and spatial distribution of the frontier orbitals play an essential role in the design of the electron transport properties through aromatic hydrocarbons.

An empirical observation of a relationship between a striking feature of electronic transmission through a π-system, destructive quantum interference (QI), on one hand, and the stability of diradicals on the other, leads to the proof of a general theorem that relates the two. Subject to a number of simplifying assumptions, in a π-electron system, QI occurs when electrodes are attached to those positions of an N-carbon atom N-electron closed-shell hydrocarbon where the matrix elements of the Green’s function vanish. These zeros come in two types, which are called easy and hard. Suppose an N+2 atom, N+2 electron hydrocarbon is formed by substituting 2 CH2 groups at two atoms, where the electrodes were. Then, if a QI feature is associated with electrode attachment to the two atoms of the original N atom system, the resulting augmented N+2 molecule will be a diradical. If there is no QI feature, i.e., transmission of current is normal if electrodes are attached to the two atoms, the resulting hydrocarbon will not be a diradical but will have a classical closed-shell electronic structure. Moreover, where a diradical exists, the easy zero is associated with a nondisjoint diradical, and the hard zero is associated with a disjoint one. A related theorem is proven for deletion of two sites from a hydrocarbon.