Chun-Chih Chang and Jia-Jen Ho* “Dissociation of CO2 on rhodium nanoclusters (Rh13) in various structures supported on unzipped graphene oxide – a DFT study” Phys. Chem. Chem. Phys. 2015, 17, 11028—11035.
Chen-Hao Yeh and Jia-Jen Ho*, “Oxidation of CO on a carbon-based material composed of nickel hydroxide and hydroxyl graphene oxide, (Ni4(OH)3–hGO) – a first-principles calculation” Phys. Chem. Chem. Phys., 2015,17, 7555—7563.
Chih-Chun Chen, Chen-Hao Yeh, Chun-Chih Chang, and Jia-Jen Ho*, “Conversion of CO2 and C2H6 to Propanoic Acid on an Iridium-Modified Graphene Oxide Surface: Quantum-Chemical Investigation” Ind. Eng. Chem. Res. 2015, 54, 1539−1546.
2014
Shiuan-Yau Wu and Jia-Jen Ho*, “Adsorption of a Pt13 Cluster on Graphene Oxides at Varied Ratios of Oxygen to Carbon and Its Catalytic Reactions for CO Removal Investigated with Quantum-Chemical Calculations” J. Phys. Chem.C, 2014, 118, 26764-26771.
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.
