關鍵字查詢 | 類別:期刊論文 | 關鍵字 | 關鍵字:density functional theory

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序號 學年期 教師動態
1 107/2 物理系 李明憲 副教授 期刊論文 發佈 Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective , [107-2] 關鍵字:sulfide minerals;oxide minerals;surface electronic properties;density functional theory (DFT)
2 107/2 物理系 李明憲 副教授 期刊論文 發佈 Hierarchy in nonlinear optical responses induced by metal cation tailoring effect in the In-containing chalcogenide compounds , [107-2] 關鍵字:Density functional theory;Electronic structure;Nonlinear optical properties;Influence of cations
3 93/1 物理系 李明憲 副教授 期刊論文 發佈 Band-resolved analysis of nonlinear optical properties of crystalline and molecular materials , [93-1] 關鍵字:anion; benzene derivative; gallium; selenium; silicon; silver; chemical structure; complex formation; crystal; density functional theory;mathematical analysis;molecule;substitution reaction
4 93/1 物理系 張經霖 教授 期刊論文 發佈 Electronic structure of nanostructured ZnO from x-ray absorption and emission spectroscopy and the local density approximation , [93-1] 關鍵字:zinc oxide; absorption spectroscopy; density functional theory; energy;excitation; flame photometry; hybridization; molecular interaction; structure analysis
5 93/1 物理系 李明憲 副教授 期刊論文 發佈 Ab initio study of the hygroscopic properties of borate crystals , [93-1] 關鍵字:boric acid; ab initio calculation; crystal structure; density functional theory; energy absorption; molecule;wettability
6 96/2 化學系 王伯昌 教授 期刊論文 發佈 Localized Gaussian Type Orbital−Periodic Boundary Condition−Density Functional Theory Study of Infinite-Length Single-Walled Carbon Nanotubes with Various Tubular Diameters , [96-2] 關鍵字:Bond length;Boundary conditions;Density functional theory;Geometry;Optimization;Crystal orbitais;Tubular diameters;Single-walled carbon nanotubes (SWCN)
7 98/1 物理系 李明憲 副教授 期刊論文 發佈 Characterization of Vacancy Defect Interaction on the Electric Properties of Zigzag Single-Walled Carbon Nanotubes , [98-1] 關鍵字:Density functional theory; Single-walled carbon nanotube; Vacancy defect
8 96/2 物理系 李明憲 副教授 期刊論文 發佈 Au on (111) and (110) surfaces of CeO2: A density-functional theory study , [96-2] 關鍵字:density functional theory; gold; DFT plus U; Ce vacancy; O vacancy; CeO2(111); CeO2(010)
9 99/1 化學系 林志興 教授 期刊論文 發佈 DFT study of self-coupling reaction of CF2 coadsorbed on Cu(111) surface for forming CF2=CF2 , [99-1] 關鍵字:Density functional theory;Cu(111) surface;Self-coupling reaction;Density of states; Ultrasoft pseudopotentials
10 88/1 化學系 林志興 教授 期刊論文 發佈 Density functional study of structural and electronic properties of silane adsorbed Si(100) surface , [88-1] 關鍵字:Density functional theory;Pseudopotential;Chemical vapor deposition;Silane;Si(100) surface;Density of state
11 96/2 化學系 王伯昌 教授 期刊論文 發佈 Effect of substituent and solvent on the structure and spectral properties of maleimide derivatives , [96-2] 關鍵字:PCM simulation;Density functional theory;BLA;Maleimide derivatives;Substituted effect
12 98/1 物理系 薛宏中 教授 期刊論文 發佈 Effect of Co, Ni, and Cu substitution on the electronic structure of hexagonal YMnO3 studied by x-ray absorption spectroscopy , [98-1] 關鍵字:density functional theory; doping profiles; manganese compounds; XANES; yttrium compounds
13 98/1 物理系 彭維鋒 教授 期刊論文 發佈 Effect of Co, Ni, and Cu substitution on the electronic structure of hexagonal YMnO3 studied by x-ray absorption spectroscopy , [98-1] 關鍵字:density functional theory; doping profiles; manganese compounds; XANES; yttrium compounds
14 96/2 物理系 李明憲 副教授 期刊論文 發佈 Au on (1 1 1) and (1 1 0) surfaces of CeO2: A density-functional theory study , [96-2] 關鍵字:Density functional theory; Gold; DFT + U; Ce vacancy; O vacancy; CeO2(1 1 1); CeO2(1 1 0)
15 86/2 物理系 李明憲 副教授 期刊論文 發佈 Pressure-induced change of the stereochemical activity of lone electron pair , [86-2] 關鍵字:Ab initio calculations; Density functional theory; Gradient approximations; Phase transitions; Physics demonstrations
16 92/1 化學系 林志興 教授 期刊論文 發佈 Density functional study of gas–surface reactivity: GeH4 dissociative adsorption onto semiconductor surfaces , [92-1] 關鍵字:Germane;Si(001) and Ge(001) surfaces;Ultrasoft pseudopotential;Density functional theory
17 92/2 化學系 林志興 教授 期刊論文 發佈 DFT study of the formation of CH2=CF2 through both methylene insertion and b-fluoride elimination on the Ag(111) surface , [92-2] 關鍵字:Fischer–Tropsch process;Ag(111) surface;ultrasoft pseudopotential;density functional theory;temperature-programmed reaction;generalized gradient spin-polarized approximation
[第一頁][上頁]1[次頁][最末頁]目前在第 1 頁 / 共有 17 筆查詢結果