We introduce here a work package for a National Natural Science Foundation of China Major Project. We propose to develop computational methodology starting from the theory of electronic excitation processes to predicting the opto-electronic property for organic materials, in close collaborations with experiments. Through developing methods for the electron dynamics, considering superexchange electronic couplings, spin-orbit coupling elements between excited states, electron-phonon relaxation, intermolecular Coulomb and exchange terms we combine the statistical physics approaches including dynamic Monte Carlo, Boltzmann transport equation and Boltzmann statistics to predict the macroscopic properties of opto-electronic materials such as light-emitting efficiency, charge mobility, and exciton diffusion length. Experimental synthesis and characterization of D-A type ambipolar transport material as well as novel carbon based material will provide a test ground for the verification of theory. 相似文献
A short, practical, and efficient preparation of 2-(indol-3-yl)pyridine derivatives via a one-pot procedure of 3-cyanoacetylindole, chalcones, and ammonium acetate under microwave irradiation was described. All these compounds were obtained in good yield, and their structures were confirmed by 1H NMR, infrared, and elementary analysis. 相似文献
The effects of Tris-HCl buffer solution on the cmc of cetyltrimethylammonium bromide (CTAB) were studied by surface tension measurement. The result shows that the effect of the buffer solution depends on the interaction between CTAB and NaCl and the structure accelerants of water, Tris. A series of parameters, including the critical micelle concentration (cmc), the surface tension at cmc (γcmc), the adsorption efficiency (pC20), and the effectiveness of surface tension reduction (∏cmc) were obtained from the surface tension measurements in the presence of glycine with different concentration in the Tris-HCl buffer solution at 27°C. In addition, maximum surface excess concentration (Γmax) and minimum surface area per molecule (Amin) at the air-water interface were estimated according to the Gibbs adsorption isotherm. The thermodynamic parameters (ΔCp,m, ΔHm,tr, ΔCp,m,tr) of micellization for CTAB in the absence and presence of glycine at different temperature were also been obtained. 相似文献
New Delhi metallo-β-lactamase-1 (NDM-1) has emerged as a major global threat to human health for its rapid rate of dissemination and ability to make pathogenic microbes resistant to almost all known β-lactam antibiotics. In addition, effective NDM-1 inhibitors have not been identified to date. In spite of the plethora of structural and kinetic data available, the accurate molecular characteristics of and details on the enzymatic reaction of NDM-1 hydrolyzing β-lactam antibiotics remain incompletely understood. In this study, a combined computational approach including molecular docking, molecular dynamics simulations and quantum mechanics/molecular mechanics calculations was performed to characterize the catalytic mechanism of meropenem catalyzed by NDM-1. The quantum mechanics/molecular mechanics results indicate that the ionized D124 is beneficial to the cleavage of the C–N bond within the β-lactam ring. Meanwhile, it is energetically favorable to form an intermediate if no water molecule coordinates to Zn2. Moreover, according to the molecular dynamics results, the conserved residue K211 plays a pivotal role in substrate binding and catalysis, which is quite consistent with previous mutagenesis data. Our study provides detailed insights into the catalytic mechanism of NDM-1 hydrolyzing meropenem β-lactam antibiotics and offers clues for the discovery of new antibiotics against NDM-1 positive strains in clinical studies. 相似文献
Quaternary ammonium compounds (QACs) have outstanding antimicrobial effect, but covalent immobilization of plentiful QAC onto cotton fiber surface to realize a durable function remains a challenge. Herein, a quaternary ammonium monomer, [2-(methacryloyloxy) ethyl] trimethylammonium chloride (DMC) was co-polymerized with methyl acrylate (MA) to prepare an antibacterial copolymer, poly(DMC-co-MA). To graft the copolymer with an improved grafting efficiency, cotton fabric was treated using carboxymethyl chitosan (CMC) to establish an amino-functionalized fiber surface first. This treatment allows the amidation reactions between the amino groups and the pendant ester groups in the poly(DMC-co-MA) to take place, achieving a durable anionic polymer coating onto the fiber surfaces with remarkably antibacterial effect. Characterization results indicated that when DMC/MA monomer ratio was 100:1, the resulting copolymer endows the modified cotton fabric with antibacterial capability that inactivates all Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). Even after 50 laundering cycles, more than 98.0% of the antibacterial rate could still be retained. Moreover, the wearing comfort properties such as softness, water absorption and air permeability of the finishing cotton fabrics have been insignificantly changed by comparing to the untreated cotton fabric.
We study the CP-violation effects from two types of neutrino mass matrices with (i) \((M_\nu )_{ee}=0\), and (ii) \((M_\nu )_{ee}=(M_\nu )_{e\mu }=0\), which can be realized by the high-dimensional lepton number violating operators \(\bar{\ell }_R^c\gamma ^\mu L_L (D_\mu \Phi )\Phi ^2\) and \(\bar{\ell }_R^c l_R (D_\mu {\Phi })^2\Phi ^2\), respectively. In (i), the neutrino mass spectrum is in the normal ordering with the lightest neutrino mass within the range \(0.002\,\mathrm{eV}\lesssim m_0\lesssim 0.007\,\mathrm{eV}\). Furthermore, for a given value of \(m_0\), there are two solutions for the two Majorana phases \(\alpha _{21}\) and \(\alpha _{31}\), whereas the Dirac phase \(\delta \) is arbitrary. For (ii), the parameters of \(m_0\), \(\delta \), \(\alpha _{21}\), and \(\alpha _{31}\) can be completely determined. We calculate the CP-violating asymmetries in neutrino–antineutrino oscillations for both mass textures of (i) and (ii), which are closely related to the CP-violating Majorana phases. 相似文献
β‐Hydride abstraction is a well‐accepted elementary step for catalytic cycles in organometallic chemistry. It is usually anticipated that alkylpalladium halides containing syn‐β‐hydrogen atoms will undergo β‐hydride abstraction to afford the Heck‐type products. However, this study discloses that the above general knowledge is only conditionally correct. Our experimental results demonstrate that the reductive elimination of alkylhalides from alkylpalladium halides containing syn‐β‐hydrogen atoms may surpass the β‐hydride abstraction or even become exclusive in certain cases. 相似文献