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河南省化学会2018年学术年会

作者： Cheng-Xing Cui Yu Lan School of Chemistry and Chemical Engineering Henan Institute of Science and Technology School of Chemistry and Chemical Engineering Chongqing University

Density functional theory(DFT) can be used to study the three-center two-electron(3 c2 e) bonding mode, which is universal in catalysts containing alkaline-earth(Ae) and boron-group(Bg) elements. However, because of the delocalization pattern of the 3 c2 e bond, the wavefunction would not be accurately described by DFT methods. The calculated energies of Ae and Bg catalysts therefore fluctuate greatly when different functionals are used, largely because of inconsistent DFT-calculated binding energies of 3 c2 e bonds. Nevertheless, with the development of supercomputers and theoretical calculation software, the DFT method is becoming increasingly popular for studying Ae and Bg catalysts. Consequently, a systematic survey of functionals that are popular for 3 c2 e bond calculations is needed. In this study, we compared the performances of 21 functionals with the high-level composite G3 B3 method in calculations for the binding energies of 3 c2 e bonds. Several frequently used post-Hartree–Fock methods were also tested. The calculation results indicate that the M06-2 X, MN12-L, and MN15-L functionals give consistent and reliable binding energies for common 3 c2 e bonds. The reported benchmark results will be helpful in choosing density functionals for studying the mechanisms of Ae and Bg catalysis.

关键词： benchmark three-center two-electron bond functionals binding energies

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The drug loading behavior of PAMAM dendrimer:Insights from experimental and simulation study

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Science China(Technological Sciences) 2023年第4期66卷 1129-1140页

作者： ZHOU LiPing LI JiaWei YU Bing ZHANG Jun HU Hao CONG HaiLin SHEN YouQing Institute of Biomedical Materials and Engineering College of Materials Science and EngineeringQingdao UniversityQingdao 266071China State Key Laboratory of Bio-Fibers and Eco-Textiles Qingdao UniversityQingdao 266071China Beijing Key Laboratory for Bioengineering and Sensing Technology School of Chemistry and Biological EngineeringUniversity of Science and Technology BeijingBeijing 100083China School of Materials Science and Engineering China University of PetroleumQingdao 266580China Center for Bionanoengineering and Key Laboratory of Biomass Chemical Engineering of Ministry of Education College of Chemical and Biological EngineeringZhejiang UniversityHangzhou 310027China

Poly(amidoamine)(PAMAM)dendrimers are widely studied as drug vectors due to their particular structure and excellent *** molecules can be loaded in the internal cavity of dendrimers or adsorbed on the *** this paper,the interaction force and spatial configuration between PAMAM and several typical chemotherapy drugs(doxorubicin(DOX),paclitaxel(TAX),hydroxycamptothecin(HCPT))is studied by molecular dynamics(MD)*** essential parameters of dendrimers as drug carriers are analyzed by combining experiments and MD simulations,including particle size,drug loading,drug release,and *** simulation of dendrimer@drug complexes demonstrates that many cavities are semi-open,and most drug molecules are not completely *** internal structure of PAMAM dendrimers became looser with more extended nuclei,which increased the non-covalent interactions between PAMAM dendrimers and drug *** umbrella sampling simulations reveal that the change of binding energies between dendrimers and drug molecules is responsible for the variation in drug release *** study provides valuable enlightenment information for the drug loading/release of PAMAM dendrimers.

关键词： PAMAM dendrimer chemotherapy molecular dynamics simulation binding energies

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The nuclear shell model： Simplicity from complexity

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Frontiers of physics 2018年第6期13卷 11-27页

作者： Igal Talmi Department of Particle Physics and Astrophysics The Weizmann Institute of Science Rehovot 76100 Israel

The shell model of atomic nuclei has been in intensive use since the middle of the previous century. This simple model of very complex nuclei, offers a quantitative description of its many features. Other features follow from small deviations from the extreme picture. Our friend and colleague Akito Arima made seminal contributions to this field starting with his famous paper with Horie on the magnetic moments of nuclei [Prog. Theor. Phys. 11, 509 （1954）]. In the following, a detailed description of a simple example is considered. It is the 1f7/2 shell of the neutrons in the nuclei between 40Ca and 4sca and of the protons in the nuclei between 4SCa and 56Ni. The results demonstrate the power and elegance of the shell model. They show how simplicity arises out of complexity. It is also shown how small deviations from the simple shell model lead to effects, in which valence neutrons act as if they carry electric charge.

关键词： shell model effective interactions seniority binding energies effective charges nuclear radii

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Functionality of Covalent Organic Framework (COF) in Gas Storage Application: First Principal Study

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Computational Chemistry 2023年第3期11卷 53-66页

作者： Mashael Alharbi Raghad Aljohani Raghad Alzahrani Yara Alsufyani Nuha Alsmani Faculty of Science Chemistry Department King Abdulaziz University Jeddah Saudi Arabia

Industrial growth in recent years led to air pollution and an increase in concentration of hazardous gases such as O3 and NO. Developing new materials is important to detect and reduce air pollutants. While catalytic decomposition and zeolites are traditional ways used to reduce the amount of these gases. We need to develop and explore new promising materials. Covalent organic framework (COF) has become an attractive platform for researcher due to its extended robust covalent bonds, porosity, and crystallinity. In this study, first principal calculations were performed for gases adsorption using COFs containing nitrogen and π-bonds. Different building blocks (BBs) and linkers (LINKs/LINK1 & LINK2) were investigated by means of density functional theory (DFT) calculations with B3LYP and 3-21G basis sets to calculate the binding energies of gases @COF systems. Electrostatic potential maps (ESPM), Mulliken charges and non-covalent interaction (NCI) are used to understand the type of interactions between gas and COFs fragments. O3 was found to bind strongly with COF system in comparison with NO which could make COF a useful selective material for mixed gases environment for sensing and removal application.

关键词： Covalent Organic Framework (COF) Ozonestorage Nitric Oxide Storage First Principal Study binding energies Non-Covalent Interaction (NCI) Analysis Effect of π-Linkers and Building Blocks

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Ground State Properties of Z = 126 Isotopes within the Relativistic Mean Field Model

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Communications in Theoretical Physics 2017年第1期67卷 83-89页

作者：余圻昕李君清张鸿飞 School of Nuclear Science and Technology Lanzhou University College of Nuclear Science and Technology Beijing Normal University Institute of Modern Physics Chinese Academy of Science Department of Physics Tianshui Normal University

The ground state properties of Z = 126 isotopes with neutron numbers N = 174-244 are calculated by the relativistic mean field(RMF) theory with effective interactions NL-Z2. In order to make a comprehensive understanding of the possible proton magic number Z = 126, we also perform the calculations in the vicinity of Z = 126, such as Z = 114, 116, 118, 120, 122, 124, 128 and 130 isotopic chains. The calculated results show there exist evident magicity for proton number Z = 120 and relatively weak magicity for proton number Z = 126.

关键词： superheavy nuclei binding energies single-particle levels

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