更正：对一个大单轴磁各向异性镍(Ⅱ)配合物中的磁跃迁的直接观察（英文）

正We have found following errors in the article"Direct Observation of Magnetic Transitions in a Nickel(Ⅱ) Complex with Large Anisotropy"(Chinese J.Inorg.Chem.2020,36(6):1149-1156):For Fig.3-Top,0 and 17 T spectra are reversed and the wavenumber range should be adjusted.     

Inorganic Crystal Structure Data to be Presented in a Form More Useful for Further Studies

To make inorganic structure data more useful for further studies a five-point list of simple procedures to be followed by authors of crystal structure papers is proposed. 1. A crystal structure should be described with the space group corresponding to its true symmetry. 2. A new structure proposal should be tested, if it is realistic in principle. 3. A structure should be described with a space group in a setting given in the International Tables. 4. For a comparison with other structures the structure data should be standardized with the program STRUCTURE TIDY. 5.“New” structure data should be checked in the databases, Chemical Abstracts or on-line intemet resources, if they are really new. The list is supplemented with many explanations, commentaries, examoles and references.     

SCATTERING FUNCTION OF POLYMER BLENDS

For a system of flexible polymer molecules, the concepts of two concentrations, namely the segmental and the molecular concentrations, have been proposed in this paper. The former is equivalent to the volume fraction. The latter can be defined as the number of the gravity centers of macromolecules in a unit volume. The two concentrations should be correlated with each other by the conformational function of the polymer chain and should be discussed in different thermodynamic equations. On the basis of these concepts it has been proved that the Flory-Huggins entropy of mixing should be the result of the mixing “ideal gases of the gravity centers of macromolecules“. The general correlation between the free energy of mixing and the scattering function (structural factor) of polymer blends has been studied based on the general fluctuation theory. When the Flory-Huggins free energy of mixing is adopted, the de Gennes scattering function of a polymer blend can be derived.     

THE SOLID STATE REACTIONS AND TRANSITIONS IN HIGH POLYMERIC SYSTEMS Ⅲ. THE BULK CRYSTALLIZATION OF LANTHANIDECATALYTICALLY POLYMERIZED POLYDIENES

For the mechanism of isothermal bulk crystallization of high polymers, beside the nucleation and growth steps, the unimpingement of growing crystal aggregates should be taken into account for the modification of the Avrami equation. Starting from Poisson distribution function of growing crystal aggregates, the probability of the unimpinging ones should be P(0)+P(1), then the Q-modified Avrami equation thus derived can be expressed aswhere V0 represents the volume fraction of crystal aggregates at crystallization time t at a given temperature, while the exponent n on t relates to the mode of nucleation and growth, and K_q is the corresponding shape factor. This Q-modified one is verified satisfactory by the isothermal bulk crystallization of lanthanidecatalytically polymerized polybutadiene (Ln-PB), polyisoprene (Ln-PIR) and their copolymers (LnPB/IR). Furthermore, the proposed mechanism is well identified by the change of morphological state during the course of crystallization of the corresponding east film of Ln-PB TR (92/8) at-60°(Fig. 1).Upon examination of the influence of the number of entanglement on crystallization rate, it reveals the existence of two stages of entanglementation, the primary and the secondary ones (Fig. 19)The equation for dependence of molecular weight and entanglement on bulk crystallization rate has been derived as Eq. 13 or 18 for Ln-PB, and verified by the experimental rate data of well fractionated Ln-PB samples crystallized at -9.1 to -15℃(Fig.20).     

Optimization of specific cell-peptide interactions at the bio-material interface via regulation of nonspecific biofouling interactions

Materials that interact with biological systems in a wellcontrolled,predictable manner are highly sought after for numerous biomedical and biotechnological applications.For example,it is essential that devices such as stents or heart valves in the blood stream of patients do not cause thrombosis or infection,or that biosensors do not lose their function due to adverse interactions with the bio environment.A general approach to the design of biointerfaces that addresses this need has been pursued over a number of years[1].It has two elements:(1)prevention of non-specific interfacial interactions,and(2)promotion of specific biointeractions required for the intended functioning of the material.In practice this means preventing all interactions except for the desired one(s).With respect to the first point it should be appreciated that biological species such as proteins and cells have a natural affinity for the interfacial state.Therefore,the realization of a surface that eliminates the adsorption/adhesion of these species is extremely difficult.Grafting of PEO/PEG,other hydrophilic polymers(PVP,PHEMA),and zwitterionic polymers[2]to the surface is the most common strategy to achieve“bio-resistance”.Regarding the second point,the surface must be designed so that it interacts selectively and exclusively with the component(s)(proteins,cells)that will give the desired bioactivity.For this purpose,“ligands”that bind these specific components are incorporated into the surface[3].     

气相色谱分析中是否一定要用质谱检测器？

The detector, as well as being an essential supporting device for the gas chromatography (GC) has also played a critical role in the development of the technique as a whole. The mass spectrometer (MS) is still the commonly praised detector as before. In fact, the information of fragmentation patterns is seldom used in practice, and the GC-MS instrument is even more expensive. For today’s analytical problems, it seems that element specific detectors can and should be used for many applications rather than GC-MS.     

USING MEASURING METHOD TO FIND AREA OF ENCLOSED PLANE REGION AND VOLUME OF ENCLOSED SPACE REGION

Two simple methods to calculate the area and volume called improved square gridmethod and cube cutting method are proposed in this paper. For any plane curve orspace surface satisfying certain conditions, by our method, the error of measurement isof the second infinitive order of measuring unit (the side length of the square grid or theside length of the little cube) when the unit is small enough. And when some properties ofthe curve or the surface can be found or its varying bounds can be evaluated, it is pointedout, in order to make the error smaller than any given value, how small the length of themeasuring unit should be.     

勘误

倪哲明,夏明玉,施炜,钱萍萍.糠醛在Pt(111)表面的吸附和脱碳反应.物理化学学报,2013,29(9),1916,论文的中文题目"糠醛在Pt(111)表面的吸附和脱碳反应"改为"糠醛在Pt(111)表面的吸附和脱羰反应".TOC和文章图5中糠醛的化学结构改为.NI Zhe-Ming,XIA Ming-Yu,SHI Wei,QIAN Ping-Ping.Adsorption and Decarbonylation Reaction of Furfural on Pt(111)Surface.Acta Phys.-Chim.Sin.2013,29(9),1916,the Chinese title"糠醛在Pt(111)表面的吸附和脱碳反应"should be"糠醛在Pt(111)表面的吸附和脱羰反应",and the chemical structure of furfural in TOC figure and Fig.5 should be.     

Theory and algorithms for the excited states of large molecules and molecular aggregates

This project aims to attack the frontiers of electronic structure calculations on the excited states of large molecules and molecular aggregates by developing novel theoretical and computational methods. The methodology development is especially based on the time-dependent density functional theory (TDDFT) and valence bond (VB) theory, and is expected to be computationally effective and accurate as well. Research works on the following related subjects will be performed: (1) The analytical energy-derivative approaches for electronically excited state within TDDFT will be developed to reduce bypass the computational costs in the calculation of molecular excited-state properties. (2) The ab initio methods for electronically excited state based on VB theory and hybrid TDDFT-VB method will be developed to overcome the limitations of current TDDFT in simulating photophysics and photochemistry. (3) For larger aggregates, neither ab initio methods nor TDDFT is applicable. We intend to build the effective model Hamiltonian by developing novel theoretical and computational methods to calculate the involved microscopic physical parameters from the first-principles methods. The constructed effective Hamiltonian is then used to describe the excitonic states and excitonic dynamics of the natural or artificial photosynthesized systems, organic or inorganic photovoltaic cell. (4) The condensed phase environment is taken into account by combining the developed theories and algorithms based on TDDFT and VB with the polarizable continuum solvent models (PCM), molecular mechanism (MM), classical electrodynamics (ED) or molecular dynamics (MD) theory. (5) Highly efficient software packages will be designed and developed.     

Ab Initio and RRKM Study of the Unimolecular Decomposition of Five-membered Ring Heterocyclic （X：O,S,N-H）

Quantum mechanical and Rice-Ramsperger-Kassel-Marcus (RRKM) calculations are carried out to study the thermal unimolecular decomposition of 2,5-dihydrofuran (1),2,5dihydrothiophene (2),and 3-pyrroline (3) at the MPW1PW91/6-31++G level of theory,and the results are in good agreement with the experimental values.The predicted high pressure limit rate constants (k(T)) in various states of activation energy and pre-exponential (S1:(A(calc.),E a(calc.)),S2:(A (calc.),E a(exp.)),and S3:(A (exp.),E a(calc.))) for the thermal decomposition processes 1-3 were evaluated.Also,the fall-off pressures (P1/2) for compounds 1-3 in the states 1-3 are found to be (1.24×10-2,1.09×10-3,and 4.19×10-2mmHg),(1.24×10-2,1.63×10-3,and 2.79×10-2mmHg),and (1.24×10-2,1.63×10-3,and 4.19×10-2 mmHg),respectively.As the fall-off pressure of thermal decomposition process of compounds 1-3 is in the following order:P1/2(3)> P1/2(1)> P1/2 (2),the decomposition rates are as below:rate(3) 相似文献   

Outlier detection in near-infrared spectroscopic analysis by using Monte Carlo cross-validation

An outlier detection method is proposed for near-infrared spectral analysis. The underlying philosophy of the method is that,in random test(Monte Carlo) cross-validation,the probability of outliers presenting in good models with smaller prediction residual error sum of squares(PRESS) or in bad models with larger PRESS should be obviously different from normal samples. The method builds a large number of PLS models by using random test cross-validation at first,then the models are sorted by the PRESS,and at last the outliers are recognized according to the accumulative probability of each sample in the sorted models. For validation of the proposed method,four data sets,including three published data sets and a large data set of tobacco lamina,were investigated. The proposed method was proved to be highly efficient and veracious compared with the conventional leave-one-out(LOO) cross validation method.     

THE THEORETICAL STUDY OF ADSORPTION OF METAL IONS ON CHITOSAN

1. INTRODUCTION Chitin, the most abundant natural amino polysaccharide and estimated to be produced annually almost as much as cellulose, is well known to consist of 2-acetamido-2-deoxy-β-D- glucose through α, β(1→4) linkage. Chitin is the major source of surface pollution in coastalareas. Chitosan is the N-deacetylated derivative of chitin and their structures are shown in Fig. 1. Fig. 1 Structures of Chitin and Chitosan Because of the excellent properties such as biocompatibility…     

硫化态三组元NiMoP/γ-Al2O3催化剂的TPR表征及噻吩HDS活性的研究

A series of sulfided tertiary NiMoP/γ-Al2O3 catalysts with different contents of MoO3 were prepared by using molybdophosphoric acid of Keggin structure(H3PMo12O40) and nickel nitrate as origins of active phase components of molybdenum, phosphorus and nickel, and characterized by TPR technique, with their HDS activity being investigated with thiophene as a model substrate. For the sulfided Mo-0 catalyst containing no nickel as promoter, the only hydrogen sulfide evolution peak Ⅰ　is observed at 462 K and attributed to the hydrogenation of the so-called edge sulfur atoms chemisorbed on coordinatively unsaturated(cus) Mox+ sites on the MoS2 phase(MoS2 slab). With the introduction of nickel into the active phase of the sulfided Mo-0 catalyst and with the increase of the molybdenum loading, a new hydrogen sulfide evolution peak Ⅱ gradually develops at the low temperature side of the peak Ⅰ, at the same time accompanied by both the increase of the area ratio of the peak Ⅱ to the peak Ⅰ and the shift of the hydrogen sulfide evolution maximum rate to lower temperatures, which may imply the existence of two kinds of active centers related to molybdenum and nickel respectively and the synergic action between the two centers above. It should be noted that for the sulfided NiMoP/γ-Al2O3 catalysts, the thiophene HDS rate and the quantity of hydrogen sulfide evolved during TPR process increase monotonously with the atomic ratio of molybdenum to nickel in the form of ［n(Ni)+n(Mo)］/n(Ni). On the basis of the results here, the conclusion may be reached that the two kinds of vacancies can be formed on the edge of Ni-Mo-S slab due to the loss of S during TPR process and vacancies or sites related to the H2S evolution peak II should be regarded as the mainly active reaction centers of thiophene HDS.     

Polyglutamic acid based polyanionic shielding system for polycationic gene carriers

For the purpose of increasing the in vivo stability of polycation gene carriers, we prepared a kind of p H-sensitive poly(ethylene glycol)-poly(γ-benzyl-L-glutamate-co-glutamic acid)(PEG-PGA(65), 65 denotes the molar ratio of glutamic acid in poly(γ-benzyl-L-glutamate-co-glutamic acid)). PEG-PGA(65) showed low cytotoxicity and could shield the positive charge of DNA/PEI(1:1) polyplexes efficiently. The transfection was enhanced due to the partially charge shielding in He La cell line at pH of 7.4. There was almost no transfection efficiency when the surface charge of the ternary particles turned to negative at p H of 7.4. However, the transfection efficiency recovered a lot by culturing at p H of 6.0 at the beginning of transfection. Confocal microscopic observation and flow cytometry results showed DNA/PEI polyplexes should be efficiently released and endocytosized at p H 6.0, because of the p H triggered deshielding action of PEG-PGA(65). Due to the good biocompatibility and suitable p H triggered shielding/deshielding property, PEG-PGA(65) could be a potential shielding system for polycationic gene carriers used in vivo.     

COORDINATION COPOLYMERIZATION OF STYRENE WITH MALEIC ANHYDRIDE BY RARE-EARTH COORDINATION CATALYSTS

The study on coordination copolymerization of styrene (S) with maleic anhydride (MA) by rare-earth coordination catalysts, NdL_3-Al(i-Bu)_3, has been successfully carried out for the first time. Some features, kinetic behavior, and mechanism of the SMA copolymerization by Nd(naph)_3-Al(i-Bu)_3 system are described and discussed. The copolymex of styrenemaleic anhydride prepared by the NdL_3-Al(i-Bu)_3 systems in benzene at 50℃ is an alternating-rich white powder having high number-average molecular weight of 6—8.5×10~5. The overall activation energy for the polymerization was found to be 10.5KJ/mol. The polymerization was not suppressed by addition of hydroquinone. The catalytic activity of various ligands in NdL_3 for the copolymerization decreases in the following order: Nd (naph)_3>Nd-(P_(507))_3～NdCl_3-6H_2O>Nd(P_(204))_3>Nd(acac)_3. 3H_2O. The experimental results are explained based on a mechanism to be the coordination-type copolymerization in terms of the participation of a monomer-monomer c