A5016525583- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Laser-Matter Interactions and Applications
- Terahertz technology and applications
- Photosynthetic Processes and Mechanisms
- Spectroscopy and Laser Applications
- Molecular Junctions and Nanostructures
- Molecular Spectroscopy and Structure
- Organic Electronics and Photovoltaics
- Spectroscopy Techniques in Biomedical and Chemical Research
- Mass Spectrometry Techniques and Applications
- Photoreceptor and optogenetics research
- X-ray Diffraction in Crystallography
- Organic Light-Emitting Diodes Research
- Luminescence and Fluorescent Materials
- Conducting polymers and applications
- Metal-Organic Frameworks: Synthesis and Applications
- Crystallization and Solubility Studies
- MXene and MAX Phase Materials
- Perovskite Materials and Applications
- Solid-state spectroscopy and crystallography
- Quantum Dots Synthesis And Properties
- Graphene research and applications
- 2D Materials and Applications
National Taiwan University
2016-2025
National Center for Theoretical Sciences
2023-2025
National Yang Ming Chiao Tung University
2013
Tohoku University
1988-2012
Institute of Atomic and Molecular Sciences, Academia Sinica
1998-2011
Academia Sinica
1997-2010
Seoul National University
2010
National Central University
2010
Chang Gung University
2010
National Tsing Hua University
2002-2009
Abstract Designing highly conducting metal–organic frameworks (MOFs) is currently a subject of great interest for their potential applications in diverse areas encompassing energy storage and generation. Herein, strategic design which metal–sulfur plane integrated within MOF to achieve high electrical conductivity, successfully demonstrated. The {[Cu 2 (6-Hmna)(6-mn)]·NH 4 } n ( 1 , 6-Hmna = 6-mercaptonicotinic acid, 6-mn 6-mercaptonicotinate), consisting two dimensional (–Cu–S–) plane,...
Abstract 2D‐layered materials have attracted increasing attention as low‐cost supports for developing active catalysts the hydrogen evolution reaction (HER). In addition, atomically thin Ti 3 C 2 T x (MXene) nanosheets surface termination groups (T : F, O, and OH), which are sites effective functionalization. this work, heteroatom (boron)‐doped developed an efficient solid support to host ultrasmall ruthenium (Ru) nanoparticles electrocatalytic HER. The quantum‐mechanical first‐principles...
A highly selective and sensitive near-IR optical sensor, benzoselenadiazole based diarylamine (TBS-HN), for fluoride (F–) has been designed synthesized. TBS-HN also shows turn-on ratiometric fluorescence signaling in the presence of F– by inhibiting excited state intramolecular proton transfer (ESIPT) processes.
Ascertaining the function of in-plane intrinsic defects and edge atoms is necessary for developing efficient low-dimensional photocatalysts. We report wireless photocatalytic CO
Abstract The substitution of fluorine atoms for oxygen atoms/hydroxyl groups has emerged as a promising strategy to enhance the physical and chemical properties oxides/hydroxides in chemistry. However, distinguishing from oxygen/hydroxyl reaction products poses significant challenge existing characterization methods. In this study, we illustrate that terahertz (THz) spectroscopy provides powerful tool addressing challenge. To end, investigated two fluorination reactions boric acid, utilizing...
The tubular nanostructure Repy-MONT, short for Re-based nanoarchitect [{Re(CO)3}6(bho)(py)6]n (bho = benzene-1,2,3,4,5,6-hexaoate, and py pyridine), exhibits remarkable semiconductor characteristics with an exceptionally low activation energy of approximately 7 meV high conductivity 2.35 S/cm. metal–organic nanotubes possess a distinctive charge-transport behavior, wherein both the internodes nodes intermolecular noncovalent interactions significantly contribute to this phenomenon. distinct...
The Duschinsky effect has been shown to be significant in spectroscopy and dynamics of molecules that involve the π−π* transitions. In this paper, we present a derivation exact expressions for optical absorption radiationless transitions polyatomic with displaced−distorted−rotated harmonic potential surfaces. formulation, take into account temperature exactly. application new formulation is demonstrated ethylene allene, where first singlet excited electronic state very strong.
The self-assembly of a three-dimensional strontium-based metal–organic framework [Sr(Hbtc)(H2O)]n (1) was achieved through the reaction Sr(NO3)2 with 1,2,4-benzenetricarboxylic acid (1,2,4-H3btc) ligand under hydrothermal conditions. This Sr-based exhibits remarkable semiconducting behavior, as evidenced by theoretical calculations and experimental measurements. Temperature-dependent DC conductivity, near-room-temperature AC diffuse reflection spectra, photoluminescence spectra provide...
We present the N-doping induced atomic-scale structural deformation in N-doped carbon nanotubes by using density functional theory calculations. For substitutional nanotube clusters, N dopant with an excess electron lone pair exhibits high negative charge, and homogeneously distributed dopants enlarge tube diameter both zigzag armchair cases. On other hand, pyridine-like ones, concentrated atoms result a positively curved graphene layer and, thus, can be responsible for wall roughness...
Advances in terahertz ( THz ) spectroscopy and solid‐state density functional theory DFT have enabled a better understanding of low‐frequency molecular phonon modes the region that includes intermolecular interactions. Normal this region, particular, may contributions under harmonic approximation from both intramolecular nuclear motions. A newly developed mode analysis allows us to characterize optical terms vibrational mixing for C 60 , anthracene, adenine, α ‐glycine, l ‐alanine crystals....
The phonon modes of molecular crystals in the terahertz frequency region often feature delicately coupled inter- and intra-molecular vibrations. Recent advances density functional theory such as DFT-D(*) have enabled accurate calculation. However, nature normal has not been quantitatively discussed against experimental criteria isotope shift (IS) correlation field splitting (CFS). Here, we report an analytical mode-decoupling method that allows for decomposition a mode interest into...
A novel one‐trough synthesis via an air‐water interface is demonstrated to provide hexagonally packed arrays of densely spaced metallic nanoparticles (NPs). In the synthesis, a mesostructured polyoxometalate (POM)‐silicatropic template (PSS) first self‐assembled at interface; upon UV irradiation, anion exchange cycles enable free‐floating PSS film continuously uptake gold precursors from solution subphase for diffusion‐controlled and POM‐site‐directed photoreduction inside silica channels....
The low-frequency vibrations of crystalline adenine and adenosine were studied by 5 K terahertz (THz) spectroscopy solid-state density functional theory (DFT) based on a harmonic model. accuracy the calculations was assessed from aspects frequencies isotope shifts. anharmonicity potential surface discussed observing thermal shift sequence bands. An analytical method proposed for quantifying contributions intermolecular intramolecular motions to normal modes. Adenine exhibited weak coupling...
This paper presents a theoretical analysis of the low-frequency phonons L-alanine by using solid-state density functional theory at Γ point. We are particularly interested in intramolecular vibrations accessing via harmonic coupling with intermolecular vibrations. A new mode-analysis method is introduced to quantify vibrational characteristics such find that torsional motions COO(-) involved phonons, although conventionally assumed undergo localized torsion. also broad distributions relevant...
In this paper, we generalize and improve the derivation of photoionization rate formula for one-electron atoms proposed by Keldysh [Zh. Eksp. Teor. Fiz. 47, 1945 (1964) [Sov. Phys. JETP 20, 1307 (1965)]]. More exact expressions in tunneling regime have been obtained. addition, extend to rates randomly oriented diatomic molecules.
The experiment for measuring doubly resonant infrared-visible (IR-vis) sum-frequency generation (SFG) has recently been developed by Shen and his co-worker applied to Rhodamine 6G on silica surfaces. In this paper, based the Born−Oppenheimer adiabatic approximation, a molecular theory IR-vis SFG as two-dimensional surface spectroscopy is presented. We shall show that new nonlinear closely related IR resonance Raman spectroscopy. preliminary theoretical derivation, displaced harmonic...
The binding interactions between the pyridine and small noble metal clusters in different sizes (n = 2−4) have been investigated by using quantum chemical methods. energies of Py−M2 complexes are obtained at levels Hartree−Fock method (HF), second-order Møller−Plesset perturbation theory (MP2), local density functional (SVWN), nonlocal (BLYP, BPW91, G96LYP, G96PW91), hybrid (B3LYP B3PW91). All calculated results show that bonding is stronger pyridine/copper pyridine/gold than...
General expressions for internal conversion (IC) rate constant calculations have been derived by taking into account displacements, distortions, and rotation (mixing) of normal modes. The electronic part the has computed through ab initio vibronic coupling. corresponding simplest two-mode case as well general n-mode derived. We demonstrate effect rotated (mixed) modes on IC constants based a model consisting one promoting two mixed dynamics excited states C2H4 investigated mechanism....
The plasmonic properties of sphere-like bcc Na nanoclusters ranging from Na$_{15}$ to Na$_{331}$ have been studied by real-time time-dependent local density approximation calculations. optical absorption spectrum, response function and static polarizability are evaluated. It is shown that the effect ionic background (ionic species lattice) clusters accounts for remaining discrepancy in principal (surface plasmon) peak energy between experiments previous calculations based on a jellium model....