A5027925670- Photochemistry and Electron Transfer Studies
- Molecular Junctions and Nanostructures
- Photosynthetic Processes and Mechanisms
- Surfactants and Colloidal Systems
- Membrane Separation and Gas Transport
- Lubricants and Their Additives
- Pickering emulsions and particle stabilization
- Tribology and Wear Analysis
- Lipid Membrane Structure and Behavior
- Electrochemical sensors and biosensors
- Hydraulic Fracturing and Reservoir Analysis
- Environmental remediation with nanomaterials
- Electrochemical Analysis and Applications
- Gas Sensing Nanomaterials and Sensors
- Protein Structure and Dynamics
- Metal-Catalyzed Oxygenation Mechanisms
- Enzyme Structure and Function
- Enhanced Oil Recovery Techniques
- Membrane Separation Technologies
- Electron Spin Resonance Studies
- Biotin and Related Studies
- Hydrocarbon exploration and reservoir analysis
- Iron oxide chemistry and applications
- CO2 Reduction Techniques and Catalysts
- Supercapacitor Materials and Fabrication
Technical University of Denmark
2023-2024
University of Copenhagen
2020-2022
Chongqing University
2012-2021
Taiyuan University of Technology
2013
The proton/electron transfer reactions between cysteine residue (Cys) and tyrosinyl radical (Tyr•) are an important step for many enzyme-catalyzed processes. On the basis of statistical analysis protein data bank, we designed three representative models to explore possible mechanisms from Cys Tyr• in proteins. Our ab initio calculations on simplified quantum mechanical/molecular mechanical (QM/MM) real environment reveal that direct electron is difficult occur, but inserted water molecule...
Surfactant losses by adsorption to rock surfaces make surfactant-based enhanced oil recovery economically less feasible. We investigated polyacrylate (PA) as a sacrificial agent in the reduction of anionic surfactant with focus on calcite using quartz crystal microbalance dissipation monitoring. It was found that alcohol alkoxy sulfate (AAS) followed Langmuir isotherm, and adsorbed amount reached saturation above its critical micellar concentration. Adsorption PA much slower process compared...
The ab initio calculations predict that the side chains of four aromatic amino acids (Phe, His, Tyr, and Trp residues) may promote methionine cystine residues to participate in protein electron hole transport by formation special multicenter, three-electron bonds (S∴π) between S-atoms rings. formations S∴π can efficiently lower local ionization energies, which drive moving close S-containing proteins. Additionally, proper binding energies for imply self-movement proteins dissociate these relay.
Density functional calculations were performed to investigate the interaction of side chains histidine, phenylalanine, tryptophan, and tyrosine with outer surface different charged graphene sheet (GS)/(7,7) single-walled carbon nanotube (CNT) at M06-2X-6-31+g(d,p)//M06-2X-6-31G(d) level theory, which can get insights into π–π interactions in enzyme-modified CNT electrodes. The aromatic rings amino acids prefer orient parallel plane charge states, bears signature interactions. mainly include...
Layered sodium silicates β-Na2Si2O5 and kanemite were synthesized via facile methods under mild conditions. The tribological properties of utilized as additives in lithium grease evaluated with a four-ball tester different experimental maximum nonseizure load value 5.0 wt % jumped from 353 N (the base grease) to 1568 N. However, MoS2 could only reach 617 the same SEM EDS results confirm that protective film mainly composed was formed on worn surface during friction process. structural...
The cooperative interactions among two aromatic rings with a S-containing group are described, which may participate in electron hole transport proteins. Ab initio calculations reveal the possibility for formations of π∴S:π↔π:S∴π and π∴π:S↔π:π∴S five-electron bindings corresponding microsurrounding structures proteins, both facilitating as efficient relay stations. functionality these special comes from their low local ionization energies proper binding energies, varies different amino...
The paper is of relevance to weak interactions between two parallel rings close aromatic amino acids, which may participate in electron hole transport proteins. ab initio calculations reveal the possibility for formation π∴π three-electron bond rings, facilitating proteins as effective relay stations. functionality these special structures comes from their lower local ionization energies and proper binding energies, vary with different acids arrangements same according microsurroundings
A type of relay station for electron transfer in proteins, three-piece five-electron bonding, is introduced this paper, which also first proposed here. The ab initio calculations predict the formation S:Π∴S↔S∴Π:S resonance binding with an aromatic ring located middle two sulfur-containing groups, may participate electron-hole transport proteins. These special structures can lower local ionization energies to capture holes efficiently and be easily formed broken because their proper energies....
Abstract Green rust (GR) is a potentially important compound for the reduction of heavy metal and organic pollutants in subsurface environment because its high Fe(II) content, but many details actual reaction mechanism are lacking. The reductive capacity distribution within GR key to understand how where redox occurs computational chemistry can provide more about electronic properties green rust. We constructed three sizes cluster models single layer (i.e., without interlayer molecules or...
Long-range hole transfer of proteins plays an important role in many biological processes living organisms. Therefore, it is highly useful to examine the possible stepping stones, which can facilitate proteins. However, structures stones are diverse because complexity protein structures. In present work, we proposed a series special instantaneously formed by three and four packing aromatic side chains amino acids capture hole, corresponding three-π five-electron (π:π∴π↔π∴π:π) four-π...