A5052398189- Electrocatalysts for Energy Conversion
- Protein Structure and Dynamics
- Advanced Chemical Physics Studies
- Advanced battery technologies research
- Atmospheric chemistry and aerosols
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- CO2 Sequestration and Geologic Interactions
- Enhanced Oil Recovery Techniques
- Enzyme Structure and Function
- Metal-Catalyzed Oxygenation Mechanisms
- Supramolecular Self-Assembly in Materials
- RNA and protein synthesis mechanisms
- Lipid Membrane Structure and Behavior
- Molecular Junctions and Nanostructures
- Fuel Cells and Related Materials
- Photochemistry and Electron Transfer Studies
- Hydrocarbon exploration and reservoir analysis
- Ion channel regulation and function
- Advanced Photocatalysis Techniques
- Catalysis and Oxidation Reactions
- Free Radicals and Antioxidants
- RNA Research and Splicing
- Gas Sensing Nanomaterials and Sensors
- Photosynthetic Processes and Mechanisms
Northeastern University
2014-2024
University of Chinese Academy of Sciences
2021-2024
Institute of Rock and Soil Mechanics
2021-2024
Sun Yat-sen University
2024
University of North Dakota
2020-2023
Emory University
1990-2023
Jiangsu University of Science and Technology
2021-2023
Qilu Hospital of Shandong University
2019-2023
Yangtze University
2023
Peking University
2023
Many methods for correcting harmonic partition functions the presence of torsional motions employ some form one-dimensional treatment to replace contribution a specific normal mode. However, torsions are often strongly coupled other degrees freedom, especially and low-frequency bending motions, this coupling can make assigning modes problematic. Here, we present new class methods, called multi-structural (MS) that circumvents need such assignments by instead adjusting results correction...
Doubling down on polymerization In biology, structural polymers such as cytoskeletal fibers assemble from covalently polymerized monomers through weaker supramolecular interactions hydrogen bonds. Yu et al. report the synthesis of cylindrical when three react, two and one in a fashion. When reaction proceeded stepwise, lower-molecular-weight flat tapes formed instead, which suggests that helped to catalyze covalent polymerization. Science , this issue p. 497
We present a new formulation of variational transition state theory (VTST) called multi-structural VTST (MS-VTST) and the use this to calculate rate constant for 1,4-hydrogen shift isomerization reaction 1-pentyl radical that reverse reaction. MS-VTST uses multi-faceted dividing surface provides convenient way include contributions many structures (typically conformers) reactant in calculations. In particular application, we also account torsional anharmonicity. used multi-configuration...
Abstract By examination of the cancer genomics database, we identified a new set mutations in core histones that frequently recur patient samples and are predicted to disrupt nucleosome stability. In support this idea, characterized glutamate lysine mutation histone H2B at amino acid 76 (H2B-E76K), found particularly bladder head neck cancers, disrupts interaction between H4. Although H2B-E76K forms dimers with H2A, it does not form stable octamers H3 H4 vitro, when reconstituted DNA...
The influence of the structure–activity relationship two-dimensional CoOOH catalyst on OER is analyzed from different angles.
Nanoparticles effectively enhance the CO2 geological storage capacity by altering wettability during CO2–brine–rock interactions, which significantly impacts residual trapping and migration in reservoirs. However, effect of nanoparticles on interactions carbonate formations is poorly understood. Therefore, this study, impact SiO2 (SNPs) was evaluated under supercritical conditions (60 °C 12 MPa) analyzing wettability, conducting X-ray diffraction, scanning electron microscopy analyses,...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTKinetics of phenyl radical reactions studied by the cavity-ring-down methodT. Yu and M. C. LinCite this: J. Am. Chem. Soc. 1993, 115, 10, 4371–4372Publication Date (Print):May 1, 1993Publication History Published online1 May 2002Published inissue 1 1993https://pubs.acs.org/doi/10.1021/ja00063a069https://doi.org/10.1021/ja00063a069research-articleACS PublicationsRequest reuse permissionsArticle Views613Altmetric-Citations136LEARN ABOUT THESE...
We propose a new formulation of variational transition state theory called multipath (MP-VTST). employ this to calculate the forward and reverse thermal rate constant 1,4-hydrogen shift isomerization 2-cyclohexylethyl radical in gas phase. First, we find optimize all local-minimum-energy structures reaction, product, state. Then, for lowest-energy structures, reaction path by using multiconfiguration Shepard interpolation (MSCI) method represent potential energy surface, and, from...
Abstract Performance of electrocatalytic reactions depends on not only the composition and structure active sites, but also their local environment, including surrounding electrolyte. In this work, we demonstrate that BF 2 (OH) − anion is key fluoroborate species formed in mixed KBi/KF (KBi=potassium borate) electrolyte to enhance rate oxygen evolution reaction (OER) at near‐neutral pH. Through a combination electrokinetic situ spectroscopic studies, show promotes OER via two pathways: 1)...
In enzymatic C–H activation by hydrogen tunneling, reduced barrier width is important for efficient wave function overlap during catalysis. For native enzymes displaying nonadiabatic the dominant reactive donor–acceptor distance (DAD) typically ca. 2.7 Å, considerably shorter than normal van der Waals distances. Without a ground state substrate-bound structure prototypical tunneling system, soybean lipoxygenase (SLO), it has remained unclear whether requisite close occurs through an unusual...
Steered molecular dynamics (SMD) simulations were applied to determine the potential of mean force for self-assembly peptide amphiphile (PA) nanofibers, specifically considering a single PA adding growing cylindrical nanofiber at 310 K. It is found that free energy, enthalpy, and entropy differences this assembly process are -67 kcal/mol, -71.5 kcal/ml, -14.5 cal/(mol K), respectively, therefore enthalpy provides driving form fiber. A pairwise interaction analysis shows both electrostatic...
Abstract A rational design is reported of Fe‐doped cobalt telluride nanoparticles encapsulated in nitrogen‐doped carbon nanotube frameworks (Fe‐Co 1.11 Te 2 @NCNTF) by tellurization Fe‐etched ZIF‐67 under a mixed H /Ar atmosphere. Fe‐doping was able to effectively modulate the electronic structure Co , increase reaction activity, and further improve electrochemical performance. The optimized electrocatalyst exhibited superior hydrogen evolution (HER) oxygen (OER) performances an alkaline...
Significance This paper addresses a long-standing unsolved issue in RNA folding, namely, the kinetics for very elementary steps of folding. Lacking ability to identify exact microscopic, molecular level processes has been responsible variety inaccurate predictions dynamics and biochemical, such as enzymatic, reactions. Unlike previous unfolding (pulling) simulations, we here perform direct folding study process. The misfolded states kinetic role ions discovered may provide significant...
We employed the TD-DFT method with different analyzing tools to systematically investigate absorption properties of C76H22 and C73H21 graphene quantum dots (GQD) oxygenous edge modification (oxidation −OH =O groups) three types N-doping defect. By change electronic structure, transition charge localization, non-carbon atomic orbital component, transfer magnitude, dipole moment, we found mechanisms in modulating GQD materials relevant bioimaging application. Both =O/–OH doped N can make a...