Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

A method that we have recently introduced for rapid computation of intermolecular interaction energies is reformulated and subjected to further tests. The method employs monomer-based self-consistent field calculations with an electrostatic embedding designed to capture many-body polarization (the "XPol" procedure), augmented by pairwise symmetry-adapted perturbation theory (SAPT) to capture dispersion and exchange interactions along with any remaining induction effects. A rigorous derivation of the XPol+SAPT methodology is presented here, which demonstrates that the method is systematically improvable, and moreover introduces some additional intermolecular interactions as compared to the more heuristic derivation that was presented previously. Applications to various non-covalent complexes and clusters are presented, including geometry optimizations and one-dimensional potential energy scans. The performance of the XPol+SAPT methodology in its present form (based on second-order intermolecular perturbation theory and neglecting intramolecular electron correlation) is qualitatively acceptable across a wide variety of systems-and quantitatively quite good in certain cases-but the quality of the results is rather sensitive to the choice of one-particle basis set. Basis sets that work well for dispersion-bound systems offer less-than-optimal performance for clusters dominated by induction and electrostatic interactions, and vice versa. A compromise basis set is identified that affords good results for both induction and dispersion interactions, although this favorable performance ultimately relies on error cancellation, as in traditional low-order SAPT. Suggestions for future improvements to the methodology are discussed.     

(±)-5,3’-二羟基-7,8-(2,2-二甲基吡喃)-4’-甲氧基黄烷酮的首次全合成

以廉价的异香草醛和2,4,6-三羟基苯乙酮为起始原料,经过C-异戊烯基化、环化、选择性的保护酚羟基、羟醛缩合、催化环化等步骤,脱保护基,以6.7%的总收率首次完成了天然吡喃型黄烷酮(±)-5,3’-二羟基-7,8-(2,2-二甲基吡喃)-4’-甲氧基黄烷酮的全合成.所有新化合物的结构都经过IR,1H NMR,MS,HRMS确认.     

新的溶胶-凝胶法制备Ge/SiO2量子点玻璃

以3－三氯锗丙酸和正硅酸乙酯为原料,通过水解、缩聚凝胶热处理及氢气反应,在SiO2凝胶玻璃中析出立方相Ge纳米晶,当x=30时,凝胶玻璃中除了析出立方相Ge纳米晶处,还析出六方相GeO2,利用XRD测试了Ge纳米晶的大小,发现随着掺杂量的增加,纳米颗粒粒径从1nm增大到10nm,电子衍射表明镶嵌在SiO2凝交玻璃中的Ge纳米晶为多晶结构。     

L1 Continuous Dependence Property¶for Systems of Conservation Laws

This paper is concerned with the uniqueness and L¹ continuous dependence of entropy solutions for nonlinear hyperbolic systems of conservation laws. We study first a class of linear hyperbolic systems with discontinuous coefficients: Each propagating shock wave may be a Lax shock, or a slow or fast undercompressive shock, or else a rarefaction shock. We establish a result of L¹ continuous dependence upon initial data in the case where the system does not contain rarefaction shocks. In the general case our estimate takes into account the total strength of rarefaction shocks. In the proof, a new time-decreasing, weighted L¹ functional is obtained via a step-by-step algorithm. To treat nonlinear systems, we introduce the concept of admissible averaging matrices which are shown to exist for solutions with small amplitude of genuinely nonlinear systems. Interestingly, for many systems of continuum mechanics, they also exist for solutions with arbitrary large amplitude. The key point is that an admissible averaging matrix does not exhibit rarefaction shocks. As a consequence, the L¹ continuous dependence estimate for linear systems can be extended to nonlinear hyperbolic systems using a wave-front tracking technique.     

Direct optical resolution of the enantiomers of axially chiral compounds by high-performance liquid chromatography on cellulose tris-(3,5-dimethylphenylcarbamate) stationary phase

Summary The enantiomeric separation of nineteen biphenyl dimethyl dicarboxylate derivatives has been examined by HPLC on a chiral statonary phase prepared by coating aminopropylated silica gel with cellulose tris-(3,5-dimethylphenylcarbamate). It was found that trifluoroacetic acid (TFA) has a dominant effect on chiral separation for acidic compounds. The percentage of 2-propanol in the mobile phase does not have a large effect on the anantioselectivity but the separation was dramatically influenced by the kind of alcohol in the mobile phase. The effect of temperature on the chiral separation is also discussed. Most of the enantiomers investigated could be resolved satisfactorily.     

Exploring the Limits of π-Acid Catalysis Using Strongly Electrophilic Main Group Metal Complexes: The Case of Zinc and Aluminium

The catalytic activity of cationic NHC-Zn^II and NHC-Al^III (NHC=N-heterocyclic carbene) complexes in reactions that require the electrophilic activation of soft C−C π bonds has been studied. The former proved able to act as a soft π-Lewis acid in a variety of transformations. The benefit of the bulky IPr NHC ligand was demonstrated by comparison with simple ZnX₂ salts. The tested NHC-Al^III catalyst is not able to activate C−C π bonds but simple AlX₂⁺ ions were found potent in some cases.     

Vibration discrimination based upon multifractal spectrum and improved probabilistic neural network in the dual Mach–Zehnder interferometric perimeter system

Optical Review - For improving the performance of vibration discrimination in terms of dual Mach–Zehnder interferometric (DMZI) perimeter system, we proposed a novel method based upon the...     

Review on the applications and development of fluidized bed electrodes

Journal of Solid State Electrochemistry - Fluidized bed electrodes (FBEs), which were discovered in the late 1960s, are 3D (three-dimensional) particle electrodes. The FBEs have been attracting...     

Suppressing volume change and in situ electrochemical atom force microscopy observation during the lithiation/delithiation process for CuO nanorod array electrodes

Journal of Solid State Electrochemistry - A big challenge in the high-performance transition metal oxide anode for lithium-ion batteries (LIBs) is relieving the volume changes during the...     

A KINETIC APPROACH TO SCALAR MULTI-DIMENSIONAL CONSERVATION LAWS

ＡＫＩＮＥＴＩＣＡＰＰＲＯＡＣＨＴＯＳＣＡＬＡＲＭＵＬＴＩ－ＤＩＭＥＮＳＩＯＮＡＬＣＯＮＳＥＲＶＡＴＩＯＮＬＡＷＳ￥ＨａＪｉａｘｉｎ（胡家信）（ＹｏｕｎｇＳｃｉｅｎｔｉｓｔｓＬａｂｏｒａｔｏｒｙｏｆＷｕｈａｎＩｎｓｔ．ｏｆＭａｔｈ．Ｓｃｉ．，Ａｃａｄ...