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第三届国际理论化学、分子模拟和生命科学研讨会论文集--材料部分
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第三届国际理论化学、分子模拟和生命科学研讨会暨第三届北京宏剑公司用户大会论文集： 主讲的学者都是业内的精英，内容十分精彩。不多说了，大家下载吧。对了，别忘给在下一点鼓励，谢谢！ |
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目 录 材料科学篇 The 2− 6 12 C B complex: A beautiful molecular wheel containing a ring of six planar tetracoordinate carbon atoms……………………………………………………………………………………………………………....P5 Theoretical Study of the Photochemical Reaction Mechanism of Bicyclo[4.1.0]hept-2-ene Upon Direct Photolysis……………………………………………………………………………………………………….....P9 Theoretical Studies on the Hydrolysis Mechanism of N-(2-oxo-1,2-dihydro-pyrimidinyl) Formamide……..…..P22 ONIOM(DFT  FTB-D) Studies of the Pericyclic Reactions Confined Inside Carbon Nanotubes……………....P30A Quantum Chemistry Study: A New Kind of Boron Nitrides………………………………………………..….P32 Density functional theoretical study of A series of pentazolide compounds q n n A N 5 6− ( ) (A=B, Al, Si, P, and S; n=1-3; q=+1, 0, -1, -2, and -3)………………………………………………………………..…………………...P42 The Structure, Stability, and Reactivity of Mo-oxo Species in H-ZSM5 Zeolites: Density Functional Theory Study………………………………………………………….………………………………………………..….P49 Theoretical investigation of electronic structures and excitation energies of doubly N-confused porphyrin and its group11 transitionmetal (III) complexes...………………………………….…………....…………..…....P60 丙烯醛光谱溶剂效应的显溶剂模型和分子动力学模拟…………………………………………………………….…P68 四同芳香性转烯及其羰基硼衍生物……………………………………………. ……………………………….…..P74 Structures and Large NLO Responses of New Electrides: Li-Doped Fluorocarbon Chain…………………..…. P80 Unusual halogen-bonded complex FBr δ + … δ + BrF and hydrogen-bondedcomplex FBr δ + … δ + HF formed by interactions between two positively charged atoms of different polar molecules…………………………..…….P84 Precursors to stress-induced martensitic transformations and associated superelasticity: Molecular dynamics simulations and an analytical theory………………………………………………………………………..……..P89 Study on elastic constant softening in stress-induced martensitic transformation by molecular dynamics simulation………………………………………………………………………………………………………….P100 A DFT Study of Adsorption Hydrogen on the Li-FAU Zeolite………………..………………………………….P105 Peroxo and superoxo anions: A DFT study on Fe/ZSM-5 zeolite…………………………………...……….…...P106 Making ceramics intrinsic “ductile” – predictions from first-principles calculation…………………..………….P110 Li+掺杂浓度对Y2O3:Eu3+发光影响的理论研究..…………..…………………………………………………...P111 Theoretical study of the effect of Li+ doping concentration on the luminescence of Y2O3: Eu3+ phosphors….….P118 A New Look at Thioacid/Azide Amidation……….…………………………..…………………………………..P119 A New Strategy for Calculating Accurate Atomic Charges in Molecule Based on Electronegativity Equalization Method……………………………………………………………………………………………....P120 First-Principles Study of Structural and Electronic Property of Pyrochlore Dy2Sn2O7…………………………………………P121 EuB6 磁光偏转谱的理论解析……………………………………………………………..……….……….……P125 手性噁唑磷烷-硼烷催化还原苯乙酮对映选择性的理论研究…………………………………………………P126 A New Strategy for Calculating Accurate Atomic Charges in Molecule Based on Electronegativity Equalization Method………………………………………………………………………………………………………….....P137 MgBn(n=1-8)团簇的密度泛函理论研究………………………………….……………………………………...P153 Cholesky decomposition as a tool for fast and accurate ab initio quantum chemistry with MOLCAS-7………...P159 Spin-Orbit Coupling Effects on the Electronic Structures of Metal-Cyanide Dianions: ) , , ( ) ( 24 M CN − M = Ni Pd Pt and 2− 6 Pt(CN) ……………………………………………………………………………………………..……...P160 Joining Forces of Computation and Organic Synthesis to Discover New Chemistry: Theoretical and Experimental Studies of [3+2], [8+2], and [5+2+1] Cycloadditions………………………………………………………….....P162 First principles study on the adsorption of Alkali metal onC(100) ( 2×1)……………………………….…….....P163 第 2 页 OH-和OH 与Si(111)面的相互作用机理研究………………………………………………………………..…P166 芳胺类光敏材料光谱性质的理论研究………………………………………………………………….……....P171 First-principles study of Ni(100)c(2×2)-Sn and Ni(110)c(2×2)-Sn surface alloy…………………………..........P176 Adsorption of Ammonia and Water on Vanadia-based Denitrification Catalysts：A Theory Study…………....P183 环氧化物与氮亲核试剂反应机理的研究………………………………………………………………….........P188 Theoretical investigation on dual fluorescence and intramolecular charge transfer of 5-phenyl-5Hphenanthridin- 6-one………………………………………………………………………………..........….….....P199 Mo/HZSM-5 活性中心结构和电子结构及催化机理的理论计算研究…………………………………..…....P202 酸性分子筛对乙烯和苯吸附的分子轨道计算……………………………………………………………….....P203 Theoretical study of hole-blocking material-TAZ…………………………………………………………..........P204 Nonequilibrium Free Energy within Framework of Thermodynamics………...………………………………....P205 Theoretical Investigation of Reversible Color Changes in Ploy(diacetylenecarboxylates) Incorporated in Layered Double Hydroxide: A Molecular Dynamic Simulation…………………………..………………………….…...P206 Theoretical simulations on the structures and properties of some functional materials……………………….... P207 DFT studies on the structure and formation mechanism of [C6H5Mm]- (M=Cu, Ag, Au; m=1-3)…………..….P208 苯胺与乙酸酐反应机理及溶剂化效应的理论研究………………………………………………………........P209 Theoretical studies on the thermodynamic and kinetic properties of the reactions of Ti+ with mono-oxygen substitute of CS2 along the C-O bond activation branch in gas phase at 200-1200K………………..…………..P216 First-principles study of sulfur adsorption on Ir(100) surface………………..………………………….............P224 煤表面对两个氧分子的物理吸附机理………………………………………………………………………....P231 煤自燃生成甲烷的反应机理研究…………………………………………………………………………........P237 偶氮烷基态自由基热解的结构理论解析…………………………………………………………………........P245 Simulation of Drum-Like C32N16 Molecule with D8h Group……………………………………………...……...P261 对-甲氧基桂皮酸乙酯的提取、表征及ab initio 计算研究…………………………………………….……...P262 关于D-A 反应的量子化学计算………………………………………………………………………………...P267 A DFT study on the antioxidant property of quercetin-Cr(III) complex……………………………………...….P274 Ir0,± n(n=2-4)团簇的结构与稳定性的DFT研究………………………………………………………………….P276 N,N’-(2-羟基-3-甲氧基苯甲醛)乙二胺的合成及最稳定构象研究…………...……………………………….P284 有机磷类化合物31P-NMR量子化学计算研究…………………………………………………………….........P290 Photochemistry of Acetaminophen in Aqueous Solutions………………………………………………….........P295 |
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