A5100354068- Advanced Chemical Physics Studies
- Perovskite Materials and Applications
- Analytical Chemistry and Sensors
- Photosynthetic Processes and Mechanisms
- Quantum Chromodynamics and Particle Interactions
- Spectroscopy and Quantum Chemical Studies
- Catalytic C–H Functionalization Methods
- Pigment Synthesis and Properties
- Chalcogenide Semiconductor Thin Films
- Electrochemical Analysis and Applications
- Gas Sensing Nanomaterials and Sensors
- High-Energy Particle Collisions Research
- Conducting polymers and applications
- Asymmetric Hydrogenation and Catalysis
- Catalytic Cross-Coupling Reactions
- Zeolite Catalysis and Synthesis
- Metal-Catalyzed Oxygenation Mechanisms
- Photoreceptor and optogenetics research
- Enzyme Structure and Function
- Chemical Reactions and Mechanisms
- Analytical Chemistry and Chromatography
- Synthetic Organic Chemistry Methods
- Chemical and Physical Properties in Aqueous Solutions
- Protein Structure and Dynamics
- Particle physics theoretical and experimental studies
Chinese Academy of Sciences
2009-2025
Ningbo Institute of Industrial Technology
2022-2025
Institute of Coal Chemistry
2025
Jiangnan University
2024
Southern University of Science and Technology
2017-2024
Huaqiao University
2024
Xi'an Jiaotong University
2018-2024
National University of Malaysia
2024
Dezhou University
2024
Zhengzhou University
2023
Molecular doping of inorganic semiconductors is a rising topic in the field organic/inorganic hybrid electronics. However, it difficult to find dopant molecules which simultaneously exhibit strong reducibility and stability ambient atmosphere, are needed for n-type oxide semiconductors. Herein, successful SnO2 demonstrated by simple, air-robust, cost-effective triphenylphosphine molecule. Strikingly, discovered that electrons transferred from R3P+ O- σ-bond peripheral tin atoms other than...
A computational study with the Becke3LYP density functional was carried out to elucidate mechanisms of Au(I)-catalyzed reactions enynyl acetates involving tandem [3,3]-rearrangement, Nazarov reaction, and [1,2]-hydrogen shift. Calculations indicate that [3,3]-rearrangement is a two-step process activation free energies below 10 kcal/mol for both steps. The following Nazarov-type 4pi electrocyclic ring-closure reaction Au-containing dienyl cation also easy an energy 3.2 in CH2Cl2. final step...
Abstract The ONIOM (our Own N‐layer Integrated molecular Orbital Mechanics) method is one of the most popular, successful, and easily‐to‐implement hybrid quantum mechanics/molecular mechanics (QM/MM) methods to treat complex systems. Hybrid QM/MM take advantage high accuracy QM low computational cost MM methods. One key feature a simple linear extrapolation procedure, which allows be further extended two‐layer ONIOM(QM1:QM2), three‐layer ONIOM(QM1:QM2:MM), and, in principle, any n ‐layer...
High-purity cardiomyocytes (CMs) derived from human induced pluripotent stem cells (hiPSCs) are promising for drug development and myocardial regeneration. However, most hiPSC-derived CMs morphologically functionally resemble immature rather than adult CMs, which could hamper their application. Here, we obtained high-quality cardiac tissue-like constructs (CTLCs) by cultivating hiPSC-CMs on low-thickness aligned nanofibers made of biodegradable poly(D,L-lactic-co-glycolic acid) polymer. We...
The highly specific affinity between probes and phosphopeptides is the fundamental interaction for selective identification of phosphoproteomes that uncover mechanisms signal transduction, cell cycle, enzymatic regulation, gene expression in biological systems. In this study, a metal-affinity probe possessing both interactions metal oxide chromatography (MOAC) immobilized ion (IMAC) was facilely prepared by immobilizing zirconium(IV) on zirconium–organic framework UiO-66-NH2, which holds...
The all-inorganic lead-free Cu-based halide perovskites represented by the Cs-Cu-I system, have sparked extensive interest recently due to their impressive photophysical characteristics. However, successive works on potential application in light emission diodes and photodetectors rely tiny polycrystals, which grain boundaries defects may lead performance degradation of embodied devices. Here, 2D perovskite Cs3 Cu2 I5 single crystals are epitaxially grown mica substrates, with a thickness...
Unique heme-containing tryptophan 2,3-dioxygenase (TDO) and indoleamine (IDO) catalyze oxidative cleavage of the pyrrole ring l-tryptophan (Trp). Although these two heme dioxygenases were discovered more than 40 years ago, their reaction mechanisms still poorly understood. Encouraged by recent X-ray crystal structures, new mechanistic pathways proposed. We performed ONIOM(B3LYP:Amber) calculations with explicit consideration protein environment to study various possible for bacterial TDO....
An unprecedented N-heterocyclic carbene catalytic reductive β,β-carbon coupling of α,β-nitroalkenes, by using an organic substrate to mimic the one-electron oxidation role pyruvate ferredoxin oxidoreductase (PFOR) in living systems, has been developed. The reaction goes through a radical anion intermediate generated under redox process. For first time, presence NHC organocatalysis is observed and clearly verified.
While 1,2-addition represents the most common mode of alkyne hydroboration, herein we describe a new 1,1-hydroboration mode. It is first demonstration gem-(H,B) addition to an triple bond. With superior [CpRu(MeCN)3]PF6 catalyst, range silyl alkynes reacted efficiently with HBpin under mild conditions form various synthetically useful vinyl boronates complete stereoselectivity and broad functional group compatibility. An extension germanyl hydrosilylation alkynyl toward same type products...
Homogeneous catalysis and biocatalysis have been widely applied in synthetic, medicinal, energy chemistry as well synthetic biology. Driven by developments of new computational methods better computer hardware, has become an essentially indispensable mechanistic "instrument" to help understand structures decipher reaction mechanisms catalysis. In addition, synergy between experimental deepens our understanding, which further promotes the rational design catalysts. this Account, we summarize...
Biomacromolecule structures are essential for drug development and biocatalysis. Quantum refinement (QR) methods, which employ reliable quantum mechanics (QM) methods in crystallographic refinement, showed promise improving the structural quality or even correcting structure of biomacromolecules. However, vast computational costs complex mechanics/molecular (QM/MM) setups limit QR applications. Here we incorporate robust machine learning potentials (MLPs) multiscale ONIOM(QM:MM) schemes to...
Indoleamine 2,3-dioxygenase (IDO) and tryptophan (TDO) are heme-containing dioxygenases catalyze oxidative cleavage of the pyrrole ring l-tryptophan. On basis three recent crystal structures these dioxygenases, two new mechanistic pathways were proposed by several groups. Both start with electrophilic addition Fe(II)-bound dioxygen concerted proton transfer (oxygen ene-type reaction), followed either formation a dioxetane intermediate or Criegee-type rearrangement. However, density...
A GFP-like fluorescent protein, Dronpa, which was engineered from a coral Pectiniidae, found to display perfect photochromic properties; the "on"-state and nonfluorescent "off"-state of Dronpa can be reversibly switched by irradiation two different wavelengths light. To understand detailed mechanism reversible photoswitching process at atomic level, we performed QM ONIOM(QM:MM) calculations study nature proposed on-state off-state. Several high-level methods (TD-B3LYP, CASSCF, CASPT2,...
Abstract In this paper, the existence, uniqueness and iterative approximations of fixed points for contractive mappings integral type in complete metric spaces are established. As applications, solutions a class functional equations arising dynamic programming discussed. The results presented paper extend improve essentially Branciari (A point theorem satisfying general condition type. Int. J. Math. Sci. 29 , 531-536, 2002), Kannan (Some on points. Bull. Calcutta Soc. 60 71-76, 1968) several...
The exact two-particle energy eigenstates in a generic asymmetric rectangular box with periodic boundary conditions all three directions are studied. Their relation the elastic scattering phases of two particles continuum obtained for both $D_4$ and $D_2$ symmetry. These results can be viewed as generalization corresponding formulae cubic by L\"uscher before. In particular, s-wave length is related to shift finite box. Possible applications these also discussed.
Reversible photoswitching fluorescent protein Dronpa can reversibly switch between on-state and nonfluorescent off-state by two radiations. The primary events of photodynamics in were elucidated nonadiabatic ONIOM (CASSCF:AMBER) molecular dynamics simulations. All radiationless decay processes are found mainly to result from one bond flip a bridge C−C the chromophore protein, regardless its protonation state or conformation, rather than hula twisting. In trans−cis photoisomerization neutral...
Ferryl-oxo species have been recognized as a key oxidant in many heme and non-heme enzymes. Recently, less-characterized ferric-superoxo found or suggested to be another electrophilic oxidant. Reactivity of several vital ferryl-oxo model complexes was examined by DFT calculations. is correlate well with thermodynamic driving force can increase higher electrophilicity the oxidants generally not "superior" ones. Compared high-spin ferric-superoxo, lower reactivity low-spin seldom utilized...
A mild and efficient method has been developed for the direct dehydrogenative alkylation of unprotonated pyridine derivatives. The avoidance using acids transition-metals makes this protocol “greener” more practical synthesis substituted pyridines.