A5034117852- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Photochemistry and Electron Transfer Studies
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Molecular Junctions and Nanostructures
- Catalytic Processes in Materials Science
- Inorganic Fluorides and Related Compounds
- Electrocatalysts for Energy Conversion
- Molecular Spectroscopy and Structure
- Nanocluster Synthesis and Applications
- Graphene research and applications
- Atmospheric Ozone and Climate
- Catalysis and Oxidation Reactions
- Magnetism in coordination complexes
- Lanthanide and Transition Metal Complexes
- Machine Learning in Materials Science
- Ammonia Synthesis and Nitrogen Reduction
- Fuel Cells and Related Materials
- Free Radicals and Antioxidants
- Quantum, superfluid, helium dynamics
- Molecular spectroscopy and chirality
- Protein Structure and Dynamics
- Luminescence and Fluorescent Materials
- Computational Drug Discovery Methods
Hokkaido University
2016-2025
Hokkaido University of Science
2021-2024
National Institute for Materials Science
2015-2023
Kyoto University
2014-2023
Menoufia University
2023
University of Turin
2023
Kansai University
2023
John Wiley & Sons (United States)
2022
Kobe University
2022
Oita University
2021
The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum chemical analysis and prediction of the mechanism reactions. IRC gives a unique connection from given transition structure to local minima reactant product sides. This allows for easy understanding complicated multistep mechanisms as set simple elementary steps. In this article, three topics concerning are discussed. first topic, ab initio study recent development an calculation algorithm enzyme reactions...
Boron nitride (BN), which is an insulator with a wide band gap, supported on Au theoretically suggested and experimentally proved to act as electrocatalyst for oxygen reduction reaction (ORR). Density-functional theory calculations show that the gap of free h-BN monolayer 4.6 eV but slight protrusion unoccupied BN states toward Fermi level observed if Au(111) due BN–Au interaction. A predicted metastable configuration O2 h-BN/Au(111), can serve precursors ORR, energy diagrams ORR...
Finding all required transition state (TS) structures is an important but hard task in theoretical study of complex reaction mechanisms. In the present article, efficient automated TS search method, artificial force induced (AFIR), was extended to intramolecular reactions. The AFIR method has been developed for intermolecular associative pathways between two or more reactants. Although it also applied reactions by dividing molecules manually into fragments, fragmentation scheme not...
Abstract In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR one automated reaction‐path search methods developed by authors, and has been applied extensively to variety chemical reactions, such as organocatalysis, organometallic catalysis, photoreactions. There are two modes in method, i.e., multicomponent mode single‐component mode. former bimolecular reactions latter unimolecular isomerization dissociation reactions. Five...
A series of doped gold superatoms M@Au12 (M = Ru, Rh, Ir) was synthesized by capping with the bidentate ligand (Ph2)PCH2P(Ph2). single-crystal X-ray diffraction analysis showed that all had icosahedral motifs a significantly higher symmetry than pure Au13 counterpart due to different coordination geometries. The Ru@Au12 superatom exhibited room-temperature phosphorescence highest quantum yield 0.37 in deaerated dichloromethane. Density functional theory calculations suggested efficient is...
We synthesized a series of MAu12 (dppe)5 Cl2 (MAu12 ; M=Au, Pd, Pt, Rh, or Ir; dppe=1,2-bis(diphenylphosphino)ethane), which have icosahedral M@Au12 superatomic cores, and systematically investigated their electronic structures, photoluminescence (PL) photocatalytic properties. The energy gap between the highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO) was expanded when doping an M element positioned at lower left periodic table. PL quantum yield enhanced with increase in...
Abstract Molecular passivation is a prominent approach for improving the performance and operation stability of halide perovskite solar cells (HPSCs). Herein, we reveal discernible effects diammonium molecules with either an aryl or alkyl core onto Methylammonium-free perovskites. Piperazine dihydriodide (PZDI), characterized by core-electron cloud-rich-NH terminal, proves effective in mitigating surface bulk defects modifying chemistry interfacial energy band, ultimately leading to improved...
Understanding a chemical reaction ultimately requires the knowledge of how each atom in reactants moves during product formation. Such is seldom complete and often limited to an oversimplified coordinate that neglects global motions across molecular framework. To overcome this limit, we recorded transient impulsive Raman spectra ultrafast photoisomerization cis-stilbene solution. The results demonstrate gradual frequency shift low-frequency spectator vibration, reflecting changes restoring...
Upon mechanical stimulation, 9-anthryl gold(I) isocyanide complex 3 exhibited a bathochromic shift of its emission color from the visible to infrared (IR) region, which is unprecedented in magnitude. Prior exposure stimulus, polymorphs 3α and 3β exhibit wavelength maxima (λem,max) at 448 710 nm, respectively. grinding, λem,max 3αground 3βground are bathochromically shifted 900 i.e., Δλem,max (3α) = 452 nm or 1.39 eV. Polymorphs thus represent first examples mechanochromic luminescent...
Artificial two-dimensional (2D) materials, which host electronic or spatial structure and properties not typical for their bulk allotropes, can be grown epitaxially on atomically flat surfaces; the design investigation of these materials are thus at forefront current research. Here we report formation borophene, a planar boron allotrope, surface Ir(111) by exposing it to flux elemental consequent annealing. By means scanning tunneling microscopy density functional theory calculations, reveal...
Bottom-up strategies can be effectively implemented for the fabrication of atomically precise graphene nanoribbons. Recently, using 10,10′-dibromo-9,9′-bianthracene (DBBA) as a molecular precursor to grow armchair nanoribbons on Au(111) and Cu(111), we have shown that substrate activity considerably affects dynamics ribbon formation, nonetheless without significant modifications in growth mechanism. In this paper compare on-surface reaction pathways DBBA molecules Cu(111) Cu(110). Evolution...
The catalytic activity for the oxygen reduction reaction (ORR) of a hexagonal boron nitride (h-BN) monolayer supported on Ni(111) surface has been studied theoretically using density-functional theory. It is shown that support can critically change chemical and physical properties defect-free h-BN, considerably promoting adsorption O2, OOH, OH, O species, therefore, it demonstrated inert h-BN be functionalized by metal become catalytically active ORR. Although simple potential-dependent...
The photodissociation of small molecules occurs upon irradiation by ultraviolet or visible light, and it is a very important chemical process in Earth's atmosphere, the atmospheres other planets, interstellar media. Photodissociation an method used to thoroughly investigate fundamental issues reactivity. involves reaction fragments moving over ground- excited-state potential surfaces (PESs). Molecules can move on single PES (adiabatic pathway) cross from one another (nonadiabatic pathways)....
Aggregation-induced emission (AIE) has emerged as a new class of attractive photoluminescence behavior. Understanding the precise mechanism AIE phenomenon will lead to rational molecular design novel molecules with properties (AIEgens). In this work, we selected disubstituted derivatives tetraphenylethene (TPE), well-known archetypal AIEgen, model compounds elucidate mechanism. As result photochemical experiments and quantum chemical computations, π-bond twist (π twist), including E–Z...
Single-molecule nanospectroscopy Microscopic understanding and molecular-level control of individual electronic quantum states a single molecule are long-standing challenge in spectroscopy. Imada et al. found that narrow-line tunable laser combined with scanning tunneling microscope was able to generate photoluminescence spectra the vibrational molecules micro–electron volt energy resolution submolecular spatial resolution. The authors also discovered way tune levels through linear Stark...
Large dissymmetry factor of the circularly polarized luminescence (g
Abstract Ammonia electrooxidation in aqueous solutions can be a highly energy‐efficient process producing nitrate and nitrite while generating hydrogen under ambient conditions. However, the kinetics of this reaction are slow role catalyst facilitating ammonia is not well understood. In study, high‐performance NiOOH‐Ni introduced for converting into with Faraday efficiency up to 90.4% production rate 1 mg h −1 cm −2 . By employing Operando techniques, NiOOH elucidated dynamic ammonia....
For polyatomic molecules, n-mode coupling representations of the quartic force field (nMR-QFF) are presented, which include terms up to n normal coordinate couplings in a fourth-order polynomial potential energy function. The computational scheme evaluate third-and derivatives by finite differentiations is fully described. code generate nMR-QFF has been implemented into GAMESS program package and interfaced with vibrational self-consistent (VSCF) correlation corrected VSCF (cc-VSCF) methods....
The vibrational self-consistent field (VSCF) and virtual configuration interaction (VCI) methods are directly combined with ab initio electronic structure calculations for evaluations of the potential energy at VSCF quadrature points. Referred to as direct VCI, respectively, these have been applied anharmonic levels H2O H2CO second-order Mo/ller–Plesset MP2/aug-cc-pVTZ MP2/cc-pVTZ computational levels, respectively. purpose present study is develop a methodology state by examining accuracy...
Photoisomerization mechanism of azobenzene in the lowest excited state S1(nπ∗) is investigated by ab initio molecular dynamics (AIMD) simulation with RATTLE algorithm, based on state-averaged complete active space self-consistent field method. AIMD simulations show that cis to trans isomerization occurs via two-step rotation mechanism, accompanying rotations central NN part and two phenyl rings, this process can be classified into types, namely, clockwise counterclockwise pathways. On other...
The catalytic activity for the oxygen reduction reaction (ORR) of both pristine and defect-possessing hexagonal boron nitride (h-BN) monolayer H-terminated nanoribbon have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN can be functionalized become catalytically active by nitrogen doping. shown energetics adsorption O(2), O, OH, OOH, H(2)O on N atom impurities in (N(B)@h-BN) quite similar to known a Pt(111) surface. specific mechanism...