dft论文范文

我也在做这个，可以资源共享下

可到 神笔马良杂志网 下载，要发表，可发表在《科技传播》杂志上！

1. . Kang, . Wang*, . Mao, . Su* , L. Gao, , and L. Xu, Controllable Fabrication of Carbon Nanotube and Nanobelt with a Polyoxometalate-Assisted Mild Hydrothermal Process, J. Am. Chem. Soc ., 127(18), 6534-6535, . . An, . Wang*, . Xiao, . Li, . Su*, L. Xu, Chiral 3D Architectures with Helical Channels onstructed from Polyoxometalate Clusters and Copper–Amino Acid Complexes, Angew. Chem. Int. Ed. , 45(6), 904-908, . . Wang, C. Qin, . Wang*, . Li, . Su*, L. Xu, L. Carlucci, Entangled Coordination Networks with Inherent Features of Polycatenation, Polythreading, and Polyknotting, Angew. Chem. Int. Ed. , 44, 5824–5827, . . Wang, C. Qin, . Wang*, L. Xu, . Su*, . Hu, Interlocked and Interdigitated Architectures from Self-Assembly of Long Flexible Ligands and Cadimium Salts, Angew. Chem. Int. Ed. , 43, 5036–5040, . . Zheng, . Ma, . Su, . Yan, J. Yang, . Li, J. F. Liu, A Mixed-Valence Tin–Oxygen Cluster Containing Six Peripheral Ferrocene Units, Angew. Chem. Int. Ed. , 43, 2409– 2411, . . Xiao, . Wang,* . An, . Su,* . Li,L. Gao, . Sun, L. Xu, Rationally Designed, Polymeric, Extended Metal–Ciprofloxacin Complexes, Chem. Eur. J. , 11, 6673- 6686, . . Zhang, Y. Wang, . Shao, . Liu,* . Chen, . Qiu, . Sun, T. Qi, . Ma, G. Yu, . Su*, . .B. Zhu*, Novel Butterfly Pyrene-Based Organic Semiconductors for Field Effect Transistors, Chem. Commun. , 2006, 755–757, . . Liu*, . Xie, B .Gao, . Zhang, . Sun, . Li, . Su, An Organic-Inorganic Hybrid Material Constructed from a Three-Dimensional Coordination Complex Cationic Framework and Entrapped Hexadecavanadate Clusters, Chem. Commun. , 2005(40), 5023-5025, 2005. (SCI)8. . Xie, . Liu*, B. Gao, . Zhang, . Sun, . Li, . Su, A Three-Dimensional Porous Metal-Organic Framework with the Rutile Topology Constructed from Triangular and Distorted Octahedral Building Blocks, Chem. Commun. , 2005(18), 2402-2404, 2005. (SCI)9. . Wang, C .Qin, . Wang*, . Su*, L .Xu, . Batten, An Unprecedented Eight-Connected Self-Penetrating Network Based on Pentanuclear Zinc Cluster Building Blocks, Chem. Commun. , 2005(38), 4789-4791, . . Wang, C .Qin, . Wang*, . Li, . Su*, An Unprecedented Fivefold Interpenetrated lvt Network Containing the Exceptional Racemic Motifs Originated From Nine Interwoven Helices, Chem. Commun. , 2005(43), 5450-5452, . F. F. Li, . Ma*, . Song, J. Yang, . Liu, . Su, Influence of Neutral Ligands on the Structures of Silver(I) Sulfonates, Inorg. Chem., 44(25), 9374-9383, . C. Qin, . Wang, . Wang*, . Su, A Series of Three-Dimensional Lanthanide Coordination Polymers with Rutile and Unprecedented Rutile-Related Topologies, Inorg. Chem. , 44(20), 7122-7129, . . Wang, . Wang, . Ma*, . Su, Ph-tuned Synthesis of Gold Nanostructures from Gold Nanorods with Different Aspect Ratios, Nanotechnology 16 (11), 2555-2560, . . Kang, . Wang*, . Mao, . Su*, , L. Xu, Obtaining Carbon Nanotubes from Grass, Nanotechnology , 16(8), 1192-1195, . C. Qin, . Wang, . Li, . Wang*, . Su*, L. Xu, R. Clerac, Three-dimensional Mesomeric Networks Assembled from Helix-Linked Sheets: Syntheses, Structures, and Magnetisms, Dalton Trans. , 2005(15), 2609-2614, . . Xu, . Su * , . Shao, . Zhao, Y. Xing, . Liang, . Zhang, . Zhu, A Novel Strong Fluorescent Three-dimensional Supramolecular Coordination Polymer Based on Bridging Terephthalate, Inorg. Chem. Commun., 7, 260-263, . . Yue, . Xu, . Ma, . Su* ,. Kan, . Zhang, Design and Syntheses of Blue Luminescent Zinc(II) and Cadmium(II) Complexes with Bidentate or Tridentate Pyridyl-imidazole Ligands, Polyhydron , 25(3), 627-820, . . Yue, . Yan, . Su*, . Li, . Chen, . Ma, . Xu, . Zhang, Crystal and Electronic Structure of a Protonated Imidazole Diphosphopentamolybdenum(VI) Polyoxometalate: (C 4 H 7 N 2 ) 4 [HP 2 Mo 5 O 23 ] ? H 3 O ? 2 O, J. Coord. Chem. , 57, 123-132, . . Yan, . Yang, W. Guan, . Su,* and . Wang, Density Functional Theory Study on the First Hyperpolarizabilities of Organoimido Derivatives of Hexamolybdates, J. Phys. Chem. B , 109, 22332-22336, . . Yan, . Su*, W. Guan, M. Zhang, . Chen, L. Xu, . Wang*, Why does Disubstituted Hexamolybdate with Arylimido Prefer to Form an Orthogonal Derivative? Analysis of Stability, Bonding Character, and Electronic Properties on Molybdate Derivatives by Density Functional Theory (DFT) Study, J. Phys. Chem. B , 108 (45), 17337-17343, . W. Guan, . Yan, . Su * , . Liu, M. Zhang, . Wang, Electronic Properties and Stability of di-Titanium IV Substituted α -Keggin Polyoxotungstate with Heteroatom Phosphorus by DFT, Inorg. Chem. , 44 (1), 100-107, . . Yang, . Su*, . Qin, . Zhao, Predication of Second-order Optical Nonlinearity of [(Bu-2(T)im)Au x ] (X=Halogen) using Time-dependent Density-Functional Theory Combined with Sum-Over-States Method, J. Chem. Phys. , 123 (13), No. 134302, . . Kan, . Yang, . Yang, M. Zhang, . Lan, . Su*, Theoretical Study on Characteristics of Structure and Vibrational Frequency of Spiro-Linked Complex Zn(Pyim) 2 (Pyim = 2( 2' -Pyridine)-Imidazole) in Excited State, Chem. Phys. Lett. , 418, 298–302, . M. Zhang, . Su*, .Yan, . Qiu, . Chen*, . Wang, Theoretical Interpretation of Different Nanotube Morphologies among Group III (B, Al, Ga) Nitrides, Chem. Phys. Lett. , 408(1-3),145-149, . M. Zhang, . Kan, . Zang, . Su * , . Wang, Why Silicon Nanotubes Stably Exist in Armchair Structure? Chem. Phys. Lett. , (379), 81-86, . Y. Liao, . Su *, . Kan, . Yue, . Ma, . Yang, Effect of Water on Zinc (II), Cadmium (II) Complexes With Pyridylimidazole: Theoretical Study of Stability and Electronic Spectrum, Int. J. Quantum Chem. , 06, 490–500, . . Yan, . Su*, K .Tan, M. Zhang, . Qu, . Wang, Electronic Properties of Strandberg Anions: A DFT Study of [X 2 Mo 5 O 23 ] n- , (X = P V , S VI , As V , Se VI ), and [(RP) 2 Mo 5 O 21 ] 4- (R = H, CH 3 , C 2 H 5 ), Int. J. Quantum Chem. , 105(1), 37-42, . . Yang, . Su*, Structure, Stability, and Aromaticity of M-SubPc (M=B, Al, and Ga): Computational study, Int. J. Quantum Chem. , 103(1), 54-59, . . Teng, . Kan, . Su*, Y. Liao, . Yan, . Yang, . Wang., Luminescent Compounds Diphenylboron Analogs of Alq3 and its Methyl Substituents: A Theoretical Investigation of their Electronic and Spectroscopic Properties, Int. J. Quantum Chem. , 103(6), 775-780, . . Gao, . Su * , . Qin, . Mo,. Kan, Electronic Structure and Molecular Orbital Study of the First Excited State of the High-efficiency Blue OLED Material Bis(2-methyl-8-quinolinolato) aluminum(III) Hydroxide Complex from Ab initio and TD-B3LYP, Int. J. Quantum Chem ., 97(6), 992-1001, . Y. Liao, Y. G. Chen, Z. M. Su * , Y. H. Kan, H. X. Duan, . Zhu ， TD-DFT Study on Electronic Spectrum Property for Bepp 2 and its Related Complexes , Synthetic Metals , 137(1-3), 1093-1094, . . Su * , . Kan, . Huang, Y. Liao, . Qiu, . Wang, Theoretical Study on Excited State Structures and Charge Transfer Characteristics of 2,2'-Bipyridine: Pyridine-imidazole Ligands and Their Complexes, Synthetic Metals , 137(1-3), 1095-1096, . . Qiu, . Su * , . Yan, Y. Liao, M. Zhang and . Wang, Ab initio Research on Third-order Nonlinear Optical Properties of Linear Complexes [M(I)(PH 3 ) 2 ] + (M=Cu, Ag, Au), Synthetic Metals , 137(1-3), 1523-1524, . . Su * , . Wang, . Huang, . Wang, . Feng, . Sun, Nonlinear Optical Properties for Pyridines And Stilbazoles Adducted By Borane, Synthetic Metals , 119, 583-584, . Y .Liao, . Su*, . Kan, . Zhu, W. Yue, . Shen, Theoretical Study on Geometrical Structure and Electronic Spectrum Properties of two Stable Conformers of Boron Hydroxyphenylpyridine Excimers, J. Mol. Stru. TheoChem , 731(1-3), 123-126, . . Gao, . Su, Theoretical Studies of Ground and Excited Electronic States of OLED Material Bis(2-Methyl-8-Quinolinolato)Gallium(iii) Chlorine, J. Mol. Stru. TheoChem , 722(1-3), 161-168, . . Yang, . Qin, . Su*, D. Shi, Calculations of Two-Photon Absorption Cross-Sections of Stibene and Bis(styry1) Benzene Derivatives by Means of TDDFT-SOS Method, J. Mol. Stru. TheoChem , 726(1-3), 61-65, . . Su * , . Gao, H. Cheng, B. Chu, . Chen, . Wang, Y. Wang, . Shen, Electronic Property and Molecule Design for Luminescent Metal Complexes of Tris(8-hydroxyquinoline) Gallium, Science in China (Series B) , 43(6), 657-669, . . Su, . Liang, . Chen, Ground-state Reduced Density Matrices, Effective Hamiltonians, and Optical Properties of Schiff Bases of Retinal, Chem. Phys. , 247(21) ， 185-192, . . Wang, . Wong, . Hu, . Chan, . Su, . Chen, Improving the Accuracy of Density-Functional Theory Calculation: The Statistical Correction Approach, J. Phys. Chem. A , 108 (40), 8514-8525, 200441. . Yang, . Qin, . Su*, Quantum Chemical Study of Structures, Electronic Spectrum, and Nonlinear Optical Properties of Gold-Pentacene Complexes，Organometallics 26(8),2082-2087,200742. . Shi, , . Su, . Wang, . Hu, and . Chen,Improving the accuracy of density-functional theory calculation: The genetic algorithm and neural network approach, J. Chem. Phys. 126, 144101 (2007) .

先简单介绍一下单片机 然后挑一个典型的DSP芯片介绍一下 然后比较两者的区别 各写优点缺点 然后根据两者的不同举几个例子 比如单片机可以实现多种变换 像拉普拉斯变换 傅里叶变换 DFT FFT 最好弄上程序 然后对比你选的DSP芯片 能干什么 最后做个总结 我现在才大三 这只是我个人的思路~~ 谈不上指点。