Authors: Chang, Chun-Chih, Ku, Min-Shao, Lien, Wei-Hsin, Hung, Sung-Fu

Contributors: 化學工程與材料工程學系

Subject Terms: Addition reactions, Carbon dioxide, Chemical bonds, Copper oxides, Density functional theory, Electrocatalysts, Oxygen, Pollution control, Product design, Reaction intermediates

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Relation: Journal of Physical Chemistry C卷 126, 期 12, 頁 5502 - 5512 31 March 2022; http://ir.lib.pccu.edu.tw//handle/987654321/51958; http://ir.lib.pccu.edu.tw/bitstream/987654321/51958/2/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/51958
http://ir.lib.pccu.edu.tw/bitstream/987654321/51958/2/index.html

Authors: Chang, CC (Chang, Chia-Che), Li, SR (Li, Sin-Ren), Chou, HL (Chou, Hung-Lung), Lee, YC (Lee, Yi-Cheng), Patil, S (Patil, Shivaraj), Lin, YS (Lin, Ying-Sheng), Chang, CC (Chang, Chun-Chih), Chang, YJ (Chang, Yuan Jay), Wang, DY (Wang, Di-Yan)

Contributors: 化材系

Subject Terms: density functional theory, earth-abundant electrocatalysts, in situ XRD measurements, iron pyrite, nitrogen reduction reaction

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Relation: SMALL 文獻號碼: 1904723; http://ir.lib.pccu.edu.tw//handle/987654321/45481; http://ir.lib.pccu.edu.tw/bitstream/987654321/45481/2/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/45481
http://ir.lib.pccu.edu.tw/bitstream/987654321/45481/2/index.html

Authors: Hsiao, MK (Hsiao, Ming-Kai), Lo, WT (Lo, Wen-Ting), Wang, JH (Wang, Jia-Hui), Chen, HL (Chen, Hui-Lung)

Contributors: 化學系

Subject Terms: DENSITY-FUNCTIONAL THEORY, GENERALIZED GRADIENT APPROXIMATION, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, ULTRASOFT PSEUDOPOTENTIALS, HCN HYDROGENATION, W(111) SURFACE, BASIS-SET, ADSORPTION

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Relation: JOURNAL OF PHYSICAL CHEMISTRY C 卷: 120 期:40 頁碼: 22946-22956; http://ir.lib.pccu.edu.tw//handle/987654321/35415; http://ir.lib.pccu.edu.tw/bitstream/987654321/35415/2/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/35415
http://ir.lib.pccu.edu.tw/bitstream/987654321/35415/2/index.html

Authors: Hsiao, MK (Hsiao, Ming-Kai), Hsieh, YC (Hsieh, Yi-Chun), Chen, HL (Chen, Hui-Lung)

Contributors: 化學系

Subject Terms: GENERALIZED GRADIENT APPROXIMATION, DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, AB-INITIO, ULTRASOFT PSEUDOPOTENTIALS, FUNDAMENTAL-ASPECTS, HYDROGEN STORAGE, W(111) SURFACE, SOLID-SURFACES

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Relation: JOURNAL OF PHYSICAL CHEMISTRY C 卷: 120 期: 45 頁碼: 25780-25788; http://ir.lib.pccu.edu.tw//handle/987654321/35394; http://ir.lib.pccu.edu.tw/bitstream/987654321/35394/2/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/35394
http://ir.lib.pccu.edu.tw/bitstream/987654321/35394/2/index.html

Authors: Hsiao, Ming-Kai, Su, Chia-Hao, Liu, Ching-Yang, Chen, Hui-Lung

Contributors: 化學系

Subject Terms: GENERALIZED GRADIENT APPROXIMATION, DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, FUEL-CELL APPLICATIONS, AB-INITIO, WAVE BASIS-SET, AMMONIA DECOMPOSITION, DISSOCIATIVE ADSORPTION, W(111) SURFACE, 1ST-PRINCIPLES

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Relation: PHYSICAL CHEMISTRY CHEMICAL PHYSICS 卷: 17 期: 45 頁碼: 30598-30605; http://ir.lib.pccu.edu.tw//handle/987654321/32149; http://ir.lib.pccu.edu.tw/bitstream/987654321/32149/2/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/32149
http://ir.lib.pccu.edu.tw/bitstream/987654321/32149/2/index.html

Authors: Hsiao, Ming-Kai, Wu, Sheng-Ke, Chen, Hui-Lung

Contributors: Dept Chem

Subject Terms: DENSITY-FUNCTIONAL THEORY, GENERALIZED GRADIENT APPROXIMATION, CATALYTIC AMMONIA DECOMPOSITION, TOTAL-ENERGY CALCULATIONS, FUEL-CELL APPLICATIONS, AUGMENTED-WAVE METHOD, COX-FREE HYDROGEN, AB-INITIO, METAL-SURFACES, ULTRASOFT PSEUDOPOTENTIALS

File Description: 99 bytes; text/html

Relation: JOURNAL OF PHYSICAL CHEMISTRY C 卷: 119 期: 8 頁碼: 4188-4198; http://ir.lib.pccu.edu.tw//handle/987654321/30767; http://ir.lib.pccu.edu.tw/bitstream/987654321/30767/2/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/30767
http://ir.lib.pccu.edu.tw/bitstream/987654321/30767/2/index.html

Authors: Wang, Yao-Chun, Chen, Hui-Lung, Ju, Shin-Pon, Hsieh, Jin-Yuan, Tai, Chen-Yin

Contributors: 化學系

Subject Terms: carbon nanotube, molecular dynamics, Pt, cluster, density functional theory, force-matching method, size effect, temperature

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Relation: INTERNATIONAL JOURNAL OF ENERGY RESEARCH 卷: 38 期: 8 頁碼: 1053-1059; http://ir.lib.pccu.edu.tw//handle/987654321/29187; http://ir.lib.pccu.edu.tw/bitstream/987654321/29187/2/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/29187
http://ir.lib.pccu.edu.tw/bitstream/987654321/29187/2/index.html

Authors: Wang, YC (Wang, Yao-Chun), Lu, JM (Lu, Jian-Ming), Ju, SP (Ju, Shin-Pon), Chen, HL (Chen, Hui-Lung), Chen, HT (Chen, Hsin-Tsung), Lin, JS (Lin, Jenn-Sen), Hsieh, JY (Hsieh, Jin-Yuan), Yang, HW (Yang, Hsi-Wen), Huang, LF (Huang, Li-Fan)

Contributors: Dept Chem

Subject Terms: Rh Nanoclusters, Boron Nitride Sheet, Density Functional Theory, Molecular Dynamics

File Description: 103 bytes; text/html

Relation: JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY Volume: 13 Issue: 2 Pages: 1256-1260; http://ir.lib.pccu.edu.tw//handle/987654321/26888

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/26888

Authors: Hung, YM (Hung, Yu-Ming), Ho, GM (Ho, Gong-Ming), Zhang, ZF (Zhang, Zhen-Feng)

Contributors: Dept Chem

Subject Terms: DENSITY-FUNCTIONAL THEORY, SODIUM BINARY CLUSTERS, GERMANIUM CLUSTERS, ELECTRONIC-STRUCTURES, SILICON CLUSTERS, DOPED GERMANIUM, BERYLLIUM ATOMS, GE-N, METAL, SI

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Relation: COMPUTATIONAL AND THEORETICAL CHEMISTRY 卷: 999 頁數: 154-161; http://ir.lib.pccu.edu.tw//handle/987654321/24173; http://ir.lib.pccu.edu.tw/bitstream/987654321/24173/2/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/24173
http://ir.lib.pccu.edu.tw/bitstream/987654321/24173/2/index.html

Authors: Lin, RJ (Lin, Ren-Jie), Li, FY (Li, Feng-Yi), Chen, HL (Chen, Hui-Lung)

Contributors: Dept Chem

Subject Terms: DENSITY-FUNCTIONAL THEORY, FUEL-CELL APPLICATIONS, GENERALIZED GRADIENT APPROXIMATION, TOTAL-ENERGY CALCULATIONS, SINGLE-CRYSTAL SURFACES, AUGMENTED-WAVE METHOD, AMMONIA-SYNTHESIS, ULTRASOFT PSEUDOPOTENTIALS, HYDROGEN-PRODUCTION, BASIS-SET

File Description: 99 bytes; text/html

Relation: JOURNAL OF PHYSICAL CHEMISTRY C 卷: 115 期: 2 頁數: 521-528; http://ir.lib.pccu.edu.tw//handle/987654321/24098

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/24098

Authors: 張鈞智

Contributors: 化學工程與材料工程學系

Subject Terms: 費托合成, 密度泛函理論, 選擇性, 複合材料, 微動力學, Fischer-Tropsch Synthesis, Density functional theory (DFT), Selectivity, Composite catalyst, Microkinetic Modeling

File Description: 116 bytes; text/html

Relation: http://ir.lib.pccu.edu.tw//handle/987654321/48687; http://ir.lib.pccu.edu.tw/bitstream/987654321/48687/2/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/48687
http://ir.lib.pccu.edu.tw/bitstream/987654321/48687/2/index.html

Authors: 陳輝龍

Contributors: 化學系

Subject Terms: spin-polarized, density-functional theory, NH3 molecule, Fe(111) surface, catalytic reaction, RRKM, rate constant, DOS analysis

File Description: 571 bytes; text/html

Relation: http://ir.lib.pccu.edu.tw//handle/987654321/21483; http://ir.lib.pccu.edu.tw/bitstream/987654321/21483/1/index.html; http://ir.lib.pccu.edu.tw/bitstream/987654321/21483/-1/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/21483
http://ir.lib.pccu.edu.tw/bitstream/987654321/21483/1/index.html
http://ir.lib.pccu.edu.tw/bitstream/987654321/21483/-1/index.html

Authors: Chen, HL (Chen, Hui-Lung), Weng, MH (Weng, Meng-Hsiung), Ju, SP (Ju, Shin-Pon), Chang, JG (Chang, Jee-Gong), Chen, HT (Chen, Hsin-Tsung), Chang, CS (Chang, Ching-Sheng)

Contributors: 機械系

Subject Terms: CeO(2) nanoparticle, Electronic structure, Density-functional theory, Catalyst

File Description: 111 bytes; text/html

Relation: http://ir.lib.pccu.edu.tw//handle/987654321/21093; http://ir.lib.pccu.edu.tw/bitstream/987654321/21093/1/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/21093
http://ir.lib.pccu.edu.tw/bitstream/987654321/21093/1/index.html

Authors: Chen, HT (Chen, Hsin-Tsung), Chang, JG (Chang, Jee-Gong), Ju, SP (Ju, Shin-Pon), Chen, HL (Chen, Hui-Lung)

Contributors: 化學系

Subject Terms: gold nanoparticles, density-functional theory, CO oxidation, catalyst, density of state

Relation: http://ir.lib.pccu.edu.tw//handle/987654321/21089

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/21089

Authors: Chang, JG (Chang, Jee-Gong), Chen, HT (Chen, Hsin-Tsung), Ju, SP (Ju, Shin-Pon), Chen, HL (Chen, Hui-Lung), Hwang, CC (Hwang, Chi-Chuan)

Contributors: 化學系

Subject Terms: DENSITY-FUNCTIONAL THEORY, RUTILE 110 SURFACE, TITANIUM-DIOXIDE, VISIBLE-LIGHT, INDIUM NITRIDE, HYDRAZOIC ACID, SOLAR-CELLS, THIN-FILMS, WATER, NANOPARTICLES

Relation: http://ir.lib.pccu.edu.tw//handle/987654321/21008

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/21008

Authors: Chen, HL (Chen, Hui-Lung), Wu, SY (Wu, Shiuan-Yau), Chen, HT (Chen, Hsin-Tsung), Chang, JG (Chang, Jee-Gong), Ju, SP (Ju, Shin-Pon), Tsai, C (Tsai, Chiitang), Hsu, LC (Hsu, Ling-Chieh)

Contributors: 化學系

Subject Terms: GENERALIZED GRADIENT APPROXIMATION, METHYL RADICAL RECOMBINATION, DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, TRANSITION-STATE-THEORY, AUGMENTED-WAVE METHOD, NITROGEN-DIOXIDE, ULTRASOFT PSEUDOPOTENTIALS, AMMONIA-SYNTHESIS, AG(111) SURFACE

Relation: http://ir.lib.pccu.edu.tw//handle/987654321/20991

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/20991

Authors: Chen, HT (Chen, Hsin-Tsung), Chen, HL (Chen, Hui-Lung)

Contributors: 化學系

Subject Terms: Density-functional theory, Adsorption, Catalysis, W(111) surface

File Description: 111 bytes; text/html

Relation: http://ir.lib.pccu.edu.tw//handle/987654321/20929; http://ir.lib.pccu.edu.tw/bitstream/987654321/20929/1/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/20929
http://ir.lib.pccu.edu.tw/bitstream/987654321/20929/1/index.html

Authors: Chen, HL (Chen, Hui-Lung), Li, HJ (Li, Han-Jung), Peng, SF (Peng, Shih-Feng), Ho, JJ (Ho, Jia-Jen)

Contributors: 化學系

Subject Terms: Density-functional theory calculation, Dehydrogenation mechanism, Ethanol, 4Rh/CeO(2) surface, Potential-energy surface

File Description: 111 bytes; text/html

Relation: http://ir.lib.pccu.edu.tw//handle/987654321/20550; http://ir.lib.pccu.edu.tw/bitstream/987654321/20550/1/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/20550
http://ir.lib.pccu.edu.tw/bitstream/987654321/20550/1/index.html

Authors: Chen, HL (Chen, Hui-Lung), Chen, HT (Chen, Hsin-Tsung), Chang, JG (Chang, Jee-Gong), Ju, SP (Ju, Shin-Pon)

Contributors: 化學系

Subject Terms: density functional theory, CeO(2), SOFC, oxygen reduction, oxygen diffusion

Relation: http://ir.lib.pccu.edu.tw//handle/987654321/20491

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/20491

Authors: Tai, Chin-Kuen, Lin, Yih-Jiun, Yeh, Pao-Ling, Tzeng, Yi-Ren, Chou, Yu-Ma, Wang, Bo-Cheng

Contributors: 物理系

Subject Terms: PCM simulation, density functional theory, BLA, maleimide derivatives, substituted effect

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Relation: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 860 Issue: 1-3 Pages: 58-63; http://ir.lib.pccu.edu.tw//handle/987654321/2548; http://ir.lib.pccu.edu.tw/bitstream/987654321/2548/1/index.html

Availability: http://ir.lib.pccu.edu.tw//handle/987654321/2548
http://ir.lib.pccu.edu.tw/bitstream/987654321/2548/1/index.html