[Analysis on formulation regularity and characteristics of acne-relieving Chinese medicinal health products and Chinese patent medicines].

This study summarized and analyzed the current acne-relieving Chinese medicinal health products and Chinese patent medicines,aiming at providing references for the formulation and development of acne-relieving health products. The information on acne-relieving health products published by the Department of Special Food Safety Supervision and Management,the State Administration for Market Regulation( SAMR) was retrieved,and the Chinese patent medicines on DRUGDATAEXPY were searched. Microsoft Excel and the Traditional Chinese Medicine Inheritance Support System V2.

[Analysis on formulation regularity and characteristics of memory-boosting Chinese medicinal health products and Chinese patent medicines].

The present study analyzed the current Chinese medicinal health products and Chinese patent medicines effective in boosting memory,aiming at providing references for the formulation and development of memory-boosting health products. The information on memory-boosting health products published by the Department of Special Food Safety Supervision and Management,the State Administration for Market Regulation( SAMR) was collected and the Chinese patent medicines on DRUGDATAEXPY were searched. Microsoft Excel and the TCMISS were used to statistically analyze the characteristics of formulations.

[Literature research and traditional Chinese medicine properties of Aspalathus linearis].

Aspalathus linearis is a needle-shaped shrub that grows in the Cedarberg mountains in southern South Africa, with an extremely high medicinal value. In 2014, China has approved A. linearis as a new food material.

[Literature research of Passiflora incarnata and discussion of its traditional Chinese medicine properties].

Based on the research literatures of Passiflora incarnata and the theory of traditional Chinese medicine, the paper discussed the traditional Chinese medicinal properties of P. incarnate, so as to provide a theoretical basis for the compatibility and application of P. incarnata.

[Study on literature of artichoke and properties of traditional Chinese medicine].

In this article, the foreign and domestic literature on alien plant medicine Cynara scolymus was reviewed to explore its properties and functions in traditional Chinese medicine theory, and provide theoretical basis for clinical application and reasonable compatibility. Based on the literature databases of PubMed, Web of Science, Embase, the Cochrane Library, CNKI, VIP and Sinomed, the articles with high reliability related to C. scolymus were screened out and the obtained articles were systematically classified according to clinical application, chemical compositions, pharmacological action, toxic and side effects, etc.

Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite.

The present work reports the adsorption mechanisms of aniline and toluene in dry and hydrated montmorillonite (MMT-Na and MMT-Na-W) and tetramethylammonium-cation-modified MMT (MMT-TMA) as determined through density functional theory. These theoretical investigations explicitly demonstrate that cation-π interactions between Na(+)/TMA(+) cations and aromatics play the key role in adsorption of organics over MMT-Na and MMT-TMA. Weak hydrogen bonds between the H atoms of organics and basal O atoms of tetrahedral silicate also stabilize the location of organics.

Chromium-doped germanium clusters CrGen (n = 1-5): geometry, electronic structure, and topology of chemical bonding.

The structure and properties of small neutral and cationic CrGen(0,+) clusters, with n from 1 to 5, were investigated using quantum chemical calculations at the CASSCF/CASPT2 and DFT/B3LYP levels. Smaller clusters prefer planar geometries, whereas the lowest-lying electronic states of the neutral CrGe4, CrGe5, and cationic CrGe5+ forms exhibit nonplanar geometries. Most of the clusters considered prefer structures with high-spin ground state and large magnetic moments.

The exchange coupling in Cr3On (n = 0-3) clusters.

The structures of neutral and cationic Cr3On0,+ (n = 0-3) clusters are calculated with density functional theory employing the BLYP and BP86 functionals. Gas-phase CrnOm clusters are produced by laser vaporization and characterized with time-of-flight mass spectrometry. The ionization energies of Cr3On (n = 0-2) are determined with threshold photoionization spectroscopy using tunable laser light in the 4.

Potential energy surfaces, product distributions and thermal rate coefficients of the reaction of O(3P) with C2H4(X1Ag): a comprehensive theoretical study.

The potential energy surface for the O((3)P) + C(2)H(4) reaction, which plays an important role in C(2)H(4)/O(2) flames and in hydrocarbon combustion in general, was theoretically reinvestigated using various quantum chemical methods, including G3, CBS-QB3, G2M(CC,MP2), and MRCI. The energy surfaces of both the lowest-lying triplet and singlet electronic states were constructed. The primary product distribution for the multiwell multichannel reaction was then determined by RRKM statistical rate theory and weak-collision master equation analysis using the exact stochastic simulation method.

Theoretical study of low-lying triplet states of aniline.

Multireference complete active space self-consistent-field CASSCF(10,12)/ANO and second-order perturbation theory MS-CASPT2 calculations were performed to determine the vertical low-lying singlet and triplet states of aniline. The sequence of the seven lower lying triplet states is T1(1(3)A'), T2(1(3)A' '), T3(2(3)A'), T4(3(3)A'), T5(2(3)A' '), T6(4(3)A'), and T7(3(3)A' '). The 3(3)A', 4(3)A', and 3(3)A' ' states are assigned as 3s, 3py, and 3pz Rydberg states, respectively, while other states correspond to pi <-- pi excitations.

The geometric, electronic, and magnetic properties of Ag5X+ (X = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) clusters.

Density functional theory calculations are performed on small cationic transition metal doped silver clusters, Ag5X+ (X = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) using the B3LYP and BP86 functionals. Several two-dimensional and three-dimensional isomers with the dopant at a high coordinated site are found to be close in energy. The relative energy of the isomers is checked with CCSD(T).