Authors: Lankau, Timm, Wu, Yu-Chung, Zou, Jian-Wei, Yu CH

Contributors: 游靜惠

Subject Terms: CHARGE-TRANSFER COMPLEXES, AB-INITIO CALCULATIONS, DENSITY-FUNCTIONAL THEORY, DONOR-ACCEPTOR COMPLEXES, WATER CLUSTERS (H2O)(N)

Time: 31

Relation: Journal of Theoretical and Computational Chemistry,World Scientific Publishing,Volume: 7,Issue: 1,Pages: 13-35,Published: FEB 2008; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57205

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57205

Authors: Cheng, Yi-Ming, Li, Elise Y., Lee, Gene-Hsiang, Chou, Pi-Tai

Contributors: 季昀

Subject Terms: DENSITY-FUNCTIONAL THEORY, LIGHT-EMITTING DEVICES, CYCLOMETALATED IR(III) COMPLEXES

Time: 31

Relation: Inorganic Chemistry -American Chemical Society,American Chemical Society,Volume: 46,Issue: 24,Pages: 10276-10286 Published: NOV 26 2007; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57223

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57223

Authors: Chang CJ, Yang CH, Chen K, Chi Y, Shu CF, Ho ML, Yeh YS, Chou PT

Contributors: 季昀

Subject Terms: LIGHT-EMITTING-DIODES, EFFECTIVE CORE POTENTIALS, RED ELECTROLUMINESCENT DEVICES, PHOSPHORESCENT IRIDIUM COMPLEX, DENSITY-FUNCTIONAL THEORY

Time: 31

Relation: DALTON TRANSACTIONS, Royal Society of Chemistry, Issue 19, 2007, Pages 1881-1890; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56674

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56674

Authors: Fang CH, Chen YL, Yang CH, Chi Y, Yeh YS, Li EY, Cheng YM, Hsu CJ, Chou PT, Chen CT

Contributors: 季昀

Subject Terms: DENSITY-FUNCTIONAL THEORY, EFFECTIVE CORE POTENTIALS, ROOM-TEMPERATURE PHOSPHORESCENCE, INDUCED BLUE PHOSPHORESCENCE, CENTER-DOT-PT, PLATINUM COMPLEXES

Time: 31

Relation: CHEMISTRY-A EUROPEAN JOURNAL, Wiley-Blackwell, Volume 13, Issue 9, 2007, Pages 2686-2694; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56641

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56641

Authors: Liang GM, Ren Y, Chu SY, Wong NB

Contributors: 儲三陽

Subject Terms: nitrosomethane, formaldoxime, catalyzed isomerization, density functional theory

Time: 31

Relation: Journal of Theoretical and Computational Chemistry, World Scientific Publishing, Volume 6, Issue 1, 2007, Pages 187-195; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57771

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57771

Authors: Tsai, Yi-Chou, Lu, Duan-Yen, Lin, Yang-Miin, Hwang, Jenn-Kang, Yu, Jen-Shiang K.

Contributors: 蔡易州

Subject Terms: DENSITY-FUNCTIONAL THEORY, ELECTRONIC-STRUCTURES, HYDROGEN-ATOMS, DECAMETHYLDIZINCOCENE, COMPOUND, ZN-2(ETA(5)-C5ME5)(2), 3-COORDINATE, SANDWICHES, CHEMISTRY, CADMIUM

Time: 31

Relation: CHEMICAL COMMUNICATIONS, Royal Society of Chemistry, Issue 40, 2007, Pages 4125-4127; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57401

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57401

Authors: Dudev T, Lim C

Contributors: 林小喬

Subject Terms: DENSITY-FUNCTIONAL THEORY, BINDING-SITES, IONS CO2+, DFT CALCULATIONS

Time: 31

Relation: Journal- American Chemical Society,ACS American Chemical Society,Volume: 128,Issue: 5,Pages: 1553-1561,Published: FEB 8 2006; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56632

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56632

Authors: Tung YL, Chen LS, Chi Y, Chou PT, Cheng YM, Li EY, Lee GH, Shu CF, Wu TI, Carty AJ

Contributors: 季昀

Subject Terms: CYCLOMETALATED IRIDIUM COMPLEXES, DENSITY-FUNCTIONAL THEORY, EFFECTIVE CORE POTENTIALS, INDUCED BLUE PHOSPHORESCENCE, HIGH-EFFICIENCY

Time: 31

Relation: ADVANCED FUNCTIONAL MATERIALS, Wiley-Blackwell, Volume 16, Issue 12, AUG 4 2006, Pages 1615-1626; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56601

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56601

Authors: Chen HY, Yang CH, Chi Y, Cheng YM, Yeh YS, Chou PT, Hsieh HY, Liu CS, Peng SM, Lee GH

Contributors: 季昀

Subject Terms: DENSITY-FUNCTIONAL THEORY, NEAR-INFRARED LUMINESCENCE, EFFECTIVE CORE POTENTIALS, LIGHT-EMITTING-DIODES, MOLECULAR CALCULATIONS

Time: 31

Relation: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, National Research Council Canada, Volume 84, Issue 2, FEB 2006, Pages 309-318; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56586

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56586

Authors: Jiang ZY, Lee KH, Li ST, Chu SY

Contributors: 儲三陽

Subject Terms: DENSITY-FUNCTIONAL THEORY, COLLISION-INDUCED DISSOCIATION, EFFECTIVE CORE POTENTIALS, GENERALIZED-GRADIENT APPROXIMATIONS, ELECTRONIC SHELL STRUCTURE

Time: 31

Relation: Physical Review -Series B, American Physical Society, Volume 73, Issue 23, JUN 2006; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57741

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57741

Authors: Hsiu-Yao Cheng, Shyang Chang, Wei-Cheng Liao

Contributors: 張翔

Subject Terms: Cr–NO complex, Density functional theory, B3LYP hybrid method, Oxidation state

Time: 1

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Relation: Journal of Molecular Structure: THEOCHEM,Volume 776,Issues 1-3,20 November 2006,Pages 77-82; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/43501

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/43501

Authors: Hsiu-Yao Cheng, Shyang Chang

Contributors: 張翔

Subject Terms: Density functional theory, Chromium-nitrosyl complex, Oxidation state, Natural bond orbital

Time: 45

Relation: Journal of the Chinese Chemical Society, 中國化學會, Volume 52, Issue 3, June 2005, Pages 415-420; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/72327

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/72327

Authors: Tang, KC, Lee, SJ, Chi, SH, Lu, KL, Chen, WC, Yu, CH, Chen, IC, Wu, SL, Chen, CC, Liu, WD, Chen, LJ, Wang, NS, Chung, WS

Contributors: 游靜惠

Subject Terms: DENSITY-FUNCTIONAL THEORY, DIELS-ALDER REACTIONS, CYCLOBUTANE AROMATIC SYSTEMS, CORRELATION-ENERGY, ORTHO-XYLYLENE, EXCITATION-ENERGIES, FUSED SULTINES, SULFUR-DIOXIDE, EXACT-EXCHANGE, RIGID GLASS

Time: 31

Relation: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, Elsevier, Volume 170, Issue 1, FEB 28 2005, Pages 69-81; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57028

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57028

Authors: Bo, Chao Lin, Cheng, Cheu P., You, Zhi-Qiang, Hsu, Chao-Ping

Contributors: 陳秋炳

Subject Terms: DENSITY-FUNCTIONAL THEORY, AB-INITIO, ORGANIC MATERIALS, THIN-FILMS, ALUMINUM, POLYMER, DEVICES

Time: 31

Relation: Journal- American Chemical Society,ACS American Chemical Society,Volume: 127,Issue: 1,Pages: 66-67,Published: JAN 12 2005; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56972

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56972

Authors: Yi Ren, Hua-Jie Zhu, Jie Ren, San-Yan Chu

Contributors: 儲三陽

Subject Terms: chemical exchanges, density functional theory, isomerisation, isomerism, organic compounds, reaction kinetics

Time: 31

Relation: Journal of Molecular Structure Theochem, Elsevier, Volume 730, Issue 1-3, OCT 7 2005, Pages 199-205; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57766

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57766

Authors: Cheng HY, Chang S

Contributors: 張翔

Subject Terms: iron-nitrosyl complex, density functional theory, B3LYP hybrid method, oxidation state

Time: 1

File Description: 98 bytes; application/octet-stream

Relation: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,Volume 105,Issue 5,Pages 511-517,DEC 5 2005; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/43497

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/43497

Authors: Lee CM, Chen CH, Ke SC, Lee GH, Liaw WF

Contributors: 廖文峰

Subject Terms: DESULFOVIBRIO-GIGAS HYDROGENASE, DENSITY-FUNCTIONAL THEORY

Time: 31

Relation: Journal- American Chemical Society,American Chemical Society,Volume: 126,Issue: 27,Pages: 8406-8412,Published: JUL 14 2004; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57295

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57295

Authors: Chang, H.H., Lai, M.Y., Wei, J.H., Wei, C.M., Wang, Y.L.

Contributors: 王玉麟

Subject Terms: density functional theory, elemental semiconductors, gallium, low energy electron diffraction, nanostructured materials, scanning tunnelling microscopy - silicon, surface magnetism, surface structure

Time: 22

File Description: 110 bytes; text/html

Relation: PHYSICAL REVIEW LETTERS, American Physical Society, Volume 92,Volume 6 , 2004; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/47270

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/47270

Authors: Lai CH, Su MD, Chu SY

Contributors: 儲三陽

Subject Terms: MAIN-GROUP ELEMENTS, POTENTIAL-ENERGY SURFACES, EFFECTIVE CORE POTENTIALS, DENSITY-FUNCTIONAL THEORY

Time: 31

Relation: Journal of Physical Chemistry a,American Chemical Society,Volume: 107,Issue: 15,Pages: 2700-2710,Published: APR 17 2003; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57830

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57830

Authors: Tsai YC, Stephens FH, Meyer K, Mendiratta A, Gheorghiu MD, Cummins CC

Contributors: 蔡易州

Subject Terms: DENSITY-FUNCTIONAL THEORY, N BOND-CLEAVAGE, DINITROGEN CLEAVAGE, REDUCTIVE CLEAVAGE

Time: 31

Relation: Organometallics,ACS American Chemical Society,Volume: 22,Issue: 14,Pages: 2902-2913,Published: JUL 7 2003; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57434

Availability: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57434