2014

Han-Jung Li, Chen-Hao Yeh, and Jia-Jen Ho* “The highly effective catalytic behavior of a metal nanocluster Ru79 on the dissociation of a N2 molecule—A quantum-chemical calculation” Catal. Commun. 2014, 52, 5-9.

Chen-Hao Yeh, Yu-Chieh Lin and Jia-Jen Ho* “Highly effective catalysis of the double-icosahedral Ru19 cluster for dinitrogen dissociation – a first-principles investigation” Phys. Chem. Chem. Phys. 2014, 16, 7394-7400.

Chun-Chih Chang and Jia-Jen Ho* “Catalytic enhancement in dissociation of nitric oxide over rhodium and nickel small-size clusters: a DFT study” Phys. Chem. Chem. Phys. 2014, 16, 5393-5398.

2013

Han-Jung Li, Chen-Hao Yeh, and Jia-Jen Ho*, “The Catalytic Adsorption and Dissociation of Carbon Dioxide on a Double Icosahedral Ru19 Nanocluster – A Theoretical Study”Chem. Phys. Lett. 2013, 585, 149-152.

Chun-Chih Chang, Chen-Hao Yeh and Jia-Jen Ho*, “Theoretical Study of Selective Hydrogenation in a Mixture of Acetylene and Ethylene over Fe@W(111) Bimetallic Surfaces” Appl. Catal. A-Gen. 2013, 462-463, 296-301.

Wei-Jia Chen, Chen-Hao Yeh, Chun-Chih Chang and Jia-Jen Ho*,“Energetics of C–N coupling reactions on Pt(111) and Ni(111) surfaces from application of density-functional theory” Phys. Chem. Chem. Phys. 2013, 15, 10395-10401.

2012

Chen-Hao Yeh and Jia-Jen Ho* "A First-Principle Calculation of Sulfur Oxidation on Metallic Ni(111) and Pt(111), and Bimetallic Ni@Pt(111) and Pt@Ni(111) Surfaces" ChemPhysChem, 2012, 13, 3194-3202.

Shiuan-Yau Wu and Jia-Jen Ho* "Adsorption, Dissociation, and Hydrogenation of CO2 on WC(0001) and WC-Co Alloy Surfaces Investigated with Theoretical Calculations" J. Phys. Chem.C, 2012, 116, 13202-13209.

Han-Jung Li and Jia-Jen Ho* "Theoretical Calculations on the Oxidation of CO on Au55, Ag13Au42, Au13Ag42, and Ag55 Clusters of Nanometer Size" J. Phys. Chem.C, 2012, 116, 13196-13201.

2011
Shih-Feng Peng, and Jia-Jen Ho* "The Mechanism of Water-Gas Shift Reaction on Cu/TiO2(110) - A Density Functional Theory Study" Phys. Chem. Chem. Phys, 2011, 13, 20393-20400.

Yu-Chieh Lin, and Jia-Jen Ho* "The Reactivity of C-C Scission on Ni-based Core/Shell Bimetallic Surfaces Investigated with Quantum-chemical Calculations" J. Phys. Chem.C, 2011, 115, 19231-19238.

Han-Jung Li, Chun-Chih Chang, and Jia-Jen Ho* "Density Functional Calculations to Study the Mechanism of the Fischer-Tropsch Reaction on Fe(111) and W(111) Surfaces" J. Phys. Chem.C, 2011, 115, 11045 - 11055.

Shiuan-Yau Wu, Yu-Chieh Lin, and Jia-Jen Ho* " Reaction of NO on NiPt Bimetallic Surfaces Investigated with Theoretical Calculations" J. Phys. Chem.C, 2011, 115, 7538-7544.

Yu-Wei Chen, Shiuan-Yau Wu, and Jia-Jen Ho* "The role of Ru atoms toward the dehydrogenation of ethanol on Ru/ZrO2(1 1 1) surface" Chem. Phys. Lett., 2011, 501, 315 - 318.

2010
Shih-Feng Peng and Jia-Jen Ho* “Theoretical Study of H2S Dissociation and Sulfur Oxidation on a W(111) Surface” J. Phys. Chem.C, 2010, 114, 19489-19495.

Shiuan-Yau Wu, and Jia-Jen Ho*, “The interaction of NOx on Ni(111) surface investigated with quantum-chemical calculations” Phys. Chem. Chem. Phys. 2010, 12, 13707-13713.


Mei-Yin Yen, and Jia-Jen Ho *, “Density-functional study for the NOx(x = 1, 2) dissociation mechanism on the Cu(1 1 1) surface” Chem. Phys.2010, 373, 300-306.

Shih-Fang Peng, and Jia-Jen Ho*, “The adsorption and dissociation of H2O on TiO2(110) and M/TiO2(110) (M= Pt, Au) surfaces- a computational investigation”, International Journal of Hydrogen Energy, 2010, 35, 1530-1536.

Hui-Lung Chen,* Hsin-Tsung Chen, and Jia-Jen Ho*, “ Density Functional Studies of the Adsorption and Dissociation of CO2 Molecule on Fe(111) Surface” Langmuir, 2010, 26(2), 775-781.

Han-Jung Li and Jia-Jen Ho*, “Density Functional Calculations on the Hydrogenation of Carbon Dioxide on Fe(111) and W(111) Surfaces”, J. Phys. Chem. C, 2010, 114, 1194 – 1200.

2009
Han-Jung Li and Jia-Jen Ho*, “ Mechanism of CH2 Steam Reforming on a Rh/ZrO2(111) Surface: A Computational Study”, J. Phys. Chem. C.2009, 113(47),20139-20142.

Shiuan-Yau Wu, Ying-Ren Lia, Jia-Jen Ho* and Horng-Ming Hsieh " Density Functional Studies of Ethanol Dehydrogenation on a 2Rh/γ-Al2O3(110) Surface" J. Phys. Chem. C , 2009, 113, 16181–16187.

Han-Jung Li, Hui-Lung Chen, Shih-Feng Peng and Jia-Jen Ho* “Dehydrogenation of ethanol on an O2–4Rh/CeO2−x(1 1 1) surface: A computational study ”, Chem. Phys. 2009, 359, 141-150.

Yu-Wei Chen, Jia-Jen Ho* “ Dehydrogenation of Ethanol on a 2Ru/ZrO2(111) Surface: Density Functional Computations ”J. Phys. Chem. C , 2009, 113, 6132-6139.

2008
Wu-Hung Tsai, Jia-Jen Ho “Theoretical study on the reaction pathways of HFCO + H2O”, J. Mol. Struct. (THEOCHEM) 2008, 858, 88.
Hui-Lung Chen, Wei-Tao Peng and Jia-Jen Ho*, “Density-Functional Calculation of the Adsorption and Reaction of CO and H2O molecules over a 4Rh/CeO2(111) Surface”, Chem. Phys. 2008, 348, 161-168.

2007
Hui-Lung Chen, Han-Jung Li and Jia-Jen Ho*, “Quantum-Chemical Calculations ona NovelReaction Mechanism of CNN with NO”, Chem. Phys. Lett. 2007, 442, 35-41

Ching-Wen Wu, Hui-Lung Chen and Jia-Jen Ho*, “The calculated effects of substitution on intramolecular cyclization of 2,5-hexadienyl radicals”,J. Mol. Struct. :THEOCHEM. 2007, 815, 11-20.

2006
Chung-Yu Yang, Hui-Lung Chen and Jia-Jen Ho*, “Quantum-chemical calculations of the methylation of hydroxamic and thiohydroxamic acids with diazomethane”,J. Mol. Struct. :THEOCHEM. 2006, 778, 27-34.

Hsiao-Chuan Yang, Hui-Lung Chen and Jia-Jen Ho*, “Ab initio study of intramolecular hydrogen transfer in formylperoxy radical”,J. Mol. Struct. :THEOCHEM. 2006, 774, 35-41

Hui-Lung Chen and Jia-Jen Ho*, “Computational investigation of the reaction of NO with imine, silanimine, and its substituted derivatives”,J. Mol. Struct. :THEOCHEM. 2006, 772, 93-102

Hui-Lung Chen, Shih-Hung Liu and Jia-Jen Ho*,“Theoretical Calculation of the Dehydrogenation of Ethanol on a Rh/CeO2(111) Surface”, J. Phys. Chem. B. 2006, 110,14816-14823.

Ching-Wen Wu and Jia-Jen Ho*, “Calculated Effect of Substitutions on the Regioselectivity of Cyclization of r-Sulfenyl-, r-Sulfinyl-, and r-Sulfonyl-(5R)-5-hexenyl Radicals”, J. Org. Chem. 2006, 71, 9595-9601.

Hui-Lung Chen, Ching-Wen Wu and Jia-Jen Ho*, “Theoretical Investigation of the Mechanisms of Reactions of H2CN and H2SiN with NO”,J. Phys. Chem. A. 2006, 110, 8893-8900.

Before 2005
Hsin-Tsung Chen and Jia-Jen Ho, “ Theoretical Investigation of the Mechanisms of Reactions of NCN with NO and NS ”, J. Phys. Chem. A. 2005 , 109 , 2564-2571.

Hong-Shun Zhu and Jia-Jen Ho, “Ab initio Study of the Formation of Glycine via Amino Acetonitrile and Amino-Cyano-Acetic Acid”, J. Phys. Chem. A. 2004, 108, 3798-3805.

Hsin-Tsung Chen and Jia-Jen Ho, “Theoretical study of NCO and RCCH (R = H, CH3, F, Cl, CN) [3+2] cycloaddition reactions”, J. Phys. Chem. A. 2003 , 107 , 7643-7649.

Hsin-Tsung Chen and Jia-Jen Ho, “Theoretical study of reaction mechanisms for NCX (X = O, S) + C2H2”, J. Phys. Chem. A. 2003 , 107 , 7004-7012.

C-Y Lin and Jia-Jen Ho, “Theoretical studies of isomerization reactions of 2-pentoxy radical and its derivatives including the unsaturated alkoxy radicals”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 2003 , 91, 461-466.

C-Y Lin and Jia-Jen Ho, “Theoretical studies of isomerization reactions of 2-pentoxy radical and its derivatives including the unsaturated alkoxy radicals”, J. Phys. Chem. A. 2002 , 106 , 4137-4144.

Hong-Shun Zhu and Jia-Jen Ho, “Ab initio study of hydrolysis of amino malononitrile: Formation of amino acetonitrile”, J. Phys. Chem. A. 2001 , 105 , 6543-6551.

Yen SJ, Lin CY and Jia-Jen Ho, “Ab initio study of proton transfer between protonated formohydroxamic acid and water molecules”, J. Phys. Chem. A. 2000 , 105 , 6543-6551.

Yen SJ, and Jia-Jen Ho, “Theoretical study of intramolecular hydrogen transfer in thioformohydroxamic acid and its aceto and fluoro-substituted derivatives”, J. Phys. Chem. A. 2000 , 104 , 8551-8557.

Guo JX and Jia-Jen Ho, “Ab initio study of substitution effect and catalytic effect of intramolecular hydrogen transfer of N-substituted formamides”, J. Phys. Chem. A. 1999 , 103 , 6433-6441.

Deng-Hwa Wuand Jia-Jen Ho, “Ab initio study of intramolecular proton transfer in formohydroxamic acid”, J. Phys. Chem. A. 1998 , 102 , 3582-3586.

Chou-Lin Lee, Ming-Jyh Sheu, Yi-Shiau Shie, Deng-Hwa Wu, and Jia-Jen Ho, “Ab Initio Calculations on the Structures and Energetics of Li4OH, Li3NaOH, and Li2Na2OH Isomers”, J. Phys. Chem. A. 1997 , 101 , 3607-3612.

Tzeng WB, Narayanan K, Chang GC, Tsai WC and Jia-Jen Ho, “Intracluster reaction, fragmentation, and structure of monomethylamine, dimethylamine, and trimethylamine cluster ions”, J. Phys. Chem. 1996 , 100 , 15340-15345.

C-H Chu and Jia-Jen Ho, “EFFECT OF FORMALDEHYDE SUBSTITUENTS ON POTENTIAL-ENERGY PROFILES FOR PROTON-TRANSFER IN [ABCO-H-OCXH](+)”, J. Phys. Chem. 1995 , 99 , 16590-16596.

C-H Chu and Jia-Jen Ho, “THEORETICAL-STUDIES OF PROTON-TRANSFER IN (CH3CHO-H-OCHCH3)+”, J. Phys. Chem. 1995 , 99 , 1151-1155.

C-H Chu and Jia-Jen Ho, “CALCULATED EFFECTS OF FORMALDEHYDE SUBSTITUENTS ON PROTON-TRANSFER IN (H2CO-H-OCX(2))(+)”, J. Am. Chem. Soc. 1995 , 117 , 1076-1082.

C-H Chu and Jia-Jen Ho*, “AB-INITIO STUDY OF ION TRANSFER IN (H2CO-H-OCH2)+ AND (H2CO-LI-OCH2)+”, Chem. Phys. Lett. 1994, 221, 523-530.

C-H Chu and Jia-Jen Ho*, “MULTIFRACTAL ANALYSIS OF DIFFUSION-LIMITED REACTIONS OVER SURFACES OF DIFFUSION-LIMITED AGGREGATES”, Chem. Phys. Lett. 1993, 207, 220-226.