關鍵字查詢 | 類別:期刊論文 | 關鍵字 | 關鍵字:DFT

[第一頁][上頁]1[次頁][最末頁]目前在第 1 頁 / 共有 23 筆查詢結果
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 Experimental and DFT insights of the Zn-doping effects on the visible-light photocatalytic water splitting and dye decomposition over Zn-doped BiOBr photocatalysts , [107-2] 關鍵字:Photocatalysis;Zn-doped BiOBr;Photoelectrochemistry;Band structure;DFT
3 107/1 物理系 莊程豪 教授 期刊論文 發佈 The Role of the Copper Oxidation State in the Electrocatalytic Reduction of CO2 into Valuable Hydrocarbons , [107-1] 關鍵字:Charge transport limitation;CO2RR;Copper carbonate passivation layer;DFT calculations;Electrocatalytically active reduced copper oxides;Electrodeposited prepared copper oxides;In situ X-ray spectroscopy
4 107/1 物理系 李明憲 副教授 期刊論文 發佈 Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d(10) metal chalcogenides , [107-1] 關鍵字:Influence of cations;DFT;Electronic structure;NLO properties
5 106/1 化學系 王伯昌 教授 期刊論文 發佈 Novel thienoisoindigo-based dyes for near-infrared organic photovoltaics - A combination of theoretical and experimental study , [106-1] 關鍵字:TII-based derivatives;Electronic and photovoltaic properties;DFT methods;Electron-donating ability and resonance energy
6 106/1 化學系 陳志欣 教授 期刊論文 發佈 Novel thienoisoindigo-based dyes for near-infrared organic photovoltaics - A combination of theoretical and experimental study , [106-1] 關鍵字:TII-based derivativesElectronic;photovoltaic propertiesDFT methodsElectron-donating ability;resonance energy
7 105/2 物理系 李明憲 副教授 期刊論文 發佈 Water effect on band alignment of GaP: A theoretical insight into pyridinium catalyzed CO2 reduction , [105-2] 關鍵字:Band alignment;GaP;Pyridinium;CO2 reduction;DFT
8 104/1 化學系 林志興 教授 期刊論文 發佈 A novel theoretical study of thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface , [104-1] 關鍵字:Si(001);DFT;Auto-correlation function;Methanol
9 103/1 化材系 張裕祺 教授 期刊論文 發佈 Capturing the Local Adsorption Structures of Carbon Dioxide in Polyamine-Impregnated Mesoporous Silica Adsorbents , [103-1] 關鍵字:adsorption;amine-impregnated mesoporous silica;amine−CO2 interaction;carbon dioxide capture;DFT calculation;solid-state NMR
10 99/2 電機系 吳柏翰 助理教授 期刊論文 發佈 Power-aware compression scheme for multiple scan-chain , [99-2] 關鍵字:scan based testing; low power testing; test data compression; design for testability (DfT)
11 103/1 化學系 王伯昌 教授 期刊論文 發佈 Novel dipolar 5,5,10,10-tetraphenyl-5,10-dihydroindeno[2,1-a]-indene derivatives for SM-OPV: A combined theoretical and experimental study , [103-1] 關鍵字:SM-OPV;TDI derivatives;Electronic and photovoltaic properties;DFT methods
12 103/1 化學系 魏 屹 助理教授 期刊論文 發佈 Novel dipolar 5,5,10,10-tetraphenyl-5,10-dihydroindeno[2,1-a]-indene derivatives for SM-OPV: A combined theoretical and experimental study , [103-1] 關鍵字:SM-OPV; TDI derivatives; Electronic and photovoltaic properties; DFT methods
13 102/1 化學系 王伯昌 教授 期刊論文 發佈 Substituted group and side chain effects for the porphyrin and zinc(II)–porphyrin derivatives: A DFT and TD-DFT study , [102-1] 關鍵字:Porphyrin and zinc(II)–porphyrin; Substitution effect; Side chain effect; DFT
14 102/2 化學系 王伯昌 教授 期刊論文 發佈 A Theoretical Investigation of low energy band gap polymers: polythiophene systems , [102-2] 關鍵字:PTH, PTs, PBC-DFT
15 101/2 化學系 王伯昌 教授 期刊論文 發佈 Photo-physical Properties of N-methyl-3,4-fulleropyrrolidine and Its Derivatives: A DFT and TD-DFT Investigation , [101-2] 關鍵字:NMFP derivatives;Substituted effect;Electron-donating ability;Resonance energy;DFT/B3LYP;TD-DFT/B3LYP
16 100/1 化學系 王伯昌 教授 期刊論文 發佈 Photophysical properties of arylcarbonitrile derivatives: Synthesis, absorption and emission spectra, and quantum chemical studies , [100-1] 關鍵字:Aromatic cyanovinyl compounds; DFT; CASSCF; Electronic spectra; Fluorescence spectra; Conical Intersections
17 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)
18 97/2 化學系 王伯昌 教授 期刊論文 發佈 Infinite single-walled boron-nitride nanotubes studies by LGTO-PBC-DFT method , [97-2] 關鍵字:BN nanotube; Zigzag; Armchair; PBC; DFT
19 99/2 電機系 饒建奇 副教授 期刊論文 發佈 Power-aware compression scheme for multiple scan-chain , [99-2] 關鍵字:scan based testing; low power testing; test data compression; design for testability (DfT)
20 99/2 化學系 王伯昌 教授 期刊論文 發佈 Investigation of Photophysical Properties of mer-Tris(8-hydroxyquinolinato) Aluminum (III) and Its Derivatives: DFT and TD-DFT Calculations , [99-2] 關鍵字:mer-Tris(8-hydroxyquinolinato) aluminum (III); Substituted effect; Phenyl substituents; Photophysical properties; DFT; TD-DFT
21 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)
22 95/2 化學系 王伯昌 教授 期刊論文 發佈 Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives , [95-2] 關鍵字:TPA;HTM;OLED;DFT;NPB
23 95/1 化學系 王伯昌 教授 期刊論文 發佈 DFT-PCM studies of the solvent effects on the absorption properties of DCM , [95-1] 關鍵字:DCM;DFT;DFT-PCM;TD-DFT;maximum absorption wavelength
[第一頁][上頁]1[次頁][最末頁]目前在第 1 頁 / 共有 23 筆查詢結果