All Stories

  1. Nitrogen-doped C60 as a robust catalyst for CO oxidation

    Article • Journal of Computational Chemistry, July 2017, Wiley

    Professor Hsin-Tsung Chen

  2. A computational study of LiBH4clusters and enhancement of their hydrogen storage by excess electrons

    Article • International Journal of Energy Research, November 2016, Wiley

    Professor Hsin-Tsung Chen

  3. Hydrogen adsorption and storage in boron-substituted and nitrogen-substituted nano-carbon materials decorated with alkaline earth metals

    Article • International Journal of Energy Research, November 2015, Wiley

    Professor Hsin-Tsung Chen

  4. Enhanced gas sorption properties of a new sulfone functionalized aluminum metal-organic framework: Synthesis, characterization, and DFT studies

    Article • Microporous and Mesoporous Materials, November 2015, Elsevier

    Professor Hsin-Tsung Chen

  5. Hydrogen Adsorption and Storage in Heteroatoms (B, N) Modified Carbon-Based Materials Decorated with Alkali Metals: A Computational Study

    Article • The Journal of Physical Chemistry C, April 2015, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  6. Computational Study for the Circular Reaction Mechanisms of N 2 O with CO Catalyzed by Rh and Rh +

    Article • The Journal of Physical Chemistry C, January 2015, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  7. Hydrogen generation by the reaction of H2O with Al2O3-based materials: a computational analysis

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Hsin-Tsung Chen

  8. Promoting ethylene epoxidation on gold nanoclusters: self and CO induced O2 activation

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Hsin-Tsung Chen

  9. Computational Study for Reactions of H Atoms with Adsorbed SiH 3 and Si 2 H 5 on H-Covered Si(100)-(2 × 1) Surface

    Article • The Journal of Physical Chemistry C, September 2014, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  10. Computational Study of the Kinetics and Mechanisms for the HCO + O 3 Reaction

    Article • The Journal of Physical Chemistry A, May 2014, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  11. Computational Investigation of NO2Adsorption and Reduction on Ceria and M-Doped CeO2(111) (M = Mn, Fe) Surfaces

    Article • The Journal of Physical Chemistry C, May 2014, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  12. Mechanical and structural properties of helical and non-helical silica nanowire

    Article • Computational Materials Science, February 2014, Elsevier

    Professor Hsin-Tsung Chen, Dr Wen-Jay Lee

  13. Corrigendum to: “Mechanical and structural properties of helical and non-helical silica nanowire” [Comput. Mater. Sci. 82 (2014) 165–171]

    Article • Computational Materials Science, February 2014, Elsevier

    Professor Hsin-Tsung Chen, Dr Wen-Jay Lee

  14. A molecular dynamics study of the mechanical properties of a double-walled carbon nanocoil

    Article • Computational Materials Science, February 2014, Elsevier

    Professor Hsin-Tsung Chen

  15. Investigation into the formation of 13-6 helical multi-shell gold nanowires

    Article • Computational Materials Science, February 2014, Elsevier

    Professor Hsin-Tsung Chen, Dr Wen-Jay Lee

  16. Mechanical property prediction of starch/polymer composites by molecular dynamics simulation

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Hsin-Tsung Chen

  17. Density Function Theory Study of the Adsorption and Dissociation of Carbon Monoxide on Tungsten Nanoparticles

    Article • Journal of Nanoscience and Nanotechnology, February 2013, American Scientific Publishers

    Dr Jian-Ming Lu, Professor Hsin-Tsung Chen

  18. The Dynamics Behavior of Rh Nanoclusters on Boron Nitride Sheet

    Article • Journal of Nanoscience and Nanotechnology, February 2013, American Scientific Publishers

    Dr Jian-Ming Lu, Professor Hsin-Tsung Chen

  19. The Deformation Mechanism of Ni–Ta Bulk Metallic Glasses After Tensile: Molecular Dynamics Study

    Article • Journal of Nanoscience and Nanotechnology, February 2013, American Scientific Publishers

    Professor Hsin-Tsung Chen

  20. A Density Functional Theory Study on the Structure Stability of Silica Nanoclusters

    Article • Journal of Nanoscience and Nanotechnology, February 2013, American Scientific Publishers

    Professor Hsin-Tsung Chen

  21. Density Function Theory Study on Adsorption and Dissociation of H2O on Pd Nanowire

    Article • Journal of Nanoscience and Nanotechnology, February 2013, American Scientific Publishers

    Professor Hsin-Tsung Chen

  22. Computational Investigation of CO Adsorption and Oxidation on Mn/CeO 2 (111) Surface

    Article • The Journal of Physical Chemistry C, January 2013, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  23. Computational investigation of the adsorption and reactions of SiH x (x = 0-4) on TiO2 anatase (101) and rutile (110) surfaces

    Article • International Journal of Quantum Chemistry, January 2013, Wiley

    Professor Hsin-Tsung Chen

  24. Effect of Au nanotube size on molecular behavior of water/ethanol mixtures

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Professor Hsin-Tsung Chen, Dr Wen-Jay Lee

  25. The adsorption and reactions of SiClx (x=0–4) on hydroxylated TiO2 anatase (101) surface: A computational study on the functionalization of titania with Cl2Si(O)O adsorbate

    Article • Computational and Theoretical Chemistry, August 2012, Elsevier

    Professor Hsin-Tsung Chen

  26. Catalytic CO oxidation by Au–Pd core–shell nanoparticles: A first-principles study

    Article • Chemical Physics Letters, May 2012, Elsevier

    Professor Hsin-Tsung Chen

  27. Kinetics and Mechanisms for the Adsorption, Dissociation, and Diffusion of Hydrogen in Ni and Ni/YSZ Slabs: A DFT Study

    Article • Langmuir, April 2012, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  28. First-Principles Study of CO Adsorption and Oxidation on Ru-Doped CeO 2 (111) Surface

    Article • The Journal of Physical Chemistry C, March 2012, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  29. Quantum-Chemical Calculations on the Mechanism of the Water–Gas Shift Reaction on Nanosized Gold Cluster

    Article • The Journal of Physical Chemistry C, January 2012, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  30. Adsorption and dissociation of N2O molecule on Fe(111) surface: A DFT study

    Article • Computational Materials Science, December 2011, Elsevier

    Professor Hsin-Tsung Chen

  31. The Mechanism of O2 Adsorption and O2 Dissociation on W(111) Surface: A Density Functional Theory Study

    Article • Journal of Computational and Theoretical Nanoscience, December 2011, American Scientific Publishers

    Professor Hsin-Tsung Chen, Dr Wen-Jay Lee

  32. Adsorption and Reaction of Si 2 H 5 on Clean and H-Covered Si(100)-(2 × 1) Surfaces: A Computational Study

    Article • The Journal of Physical Chemistry C, August 2011, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  33. Computational Investigation of CO Adsorption and Oxidation on Iron-Modified Cerium Oxide

    Article • The Journal of Physical Chemistry C, August 2011, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  34. Computational Investigation of O 2 Reduction and Diffusion on 25% Sr-Doped LaMnO 3 Cathodes in Solid Oxide Fuel Cells

    Article • Langmuir, June 2011, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  35. Origin of doping effects on the oxygen storage capacity of Ce1−xMxO2 (M=Fe, Ru, Os, Sm, Pu)

    Article • Chemical Physics Letters, January 2011, Elsevier

    Professor Hsin-Tsung Chen

  36. Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study

    Article • Journal of Computational Chemistry, November 2010, Wiley

    Professor Hsin-Tsung Chen

  37. Adsorption and Dissociation of the O2 on W(111) Surface: A Density Functional Theory Study

    Article • Journal of Nanoscience and Nanotechnology, November 2010, American Scientific Publishers

    Professor Hsin-Tsung Chen, Dr Wen-Jay Lee

  38. Density-functional studies of the adsorption and reaction of HCl and H2O molecules over the W(111) surface

    Article • Chemical Physics, August 2010, Elsevier

    Professor Hsin-Tsung Chen

  39. Oxygen vacancy formation and migration in Ce1−xZrxO2 catalyst: A DFT+U calculation

    Article • The Journal of Chemical Physics, June 2010, American Institute of Physics

    Professor Hsin-Tsung Chen

  40. Role of hydroxyl groups for the O2 adsorption on CeO2 surface: A DFT+U study

    Article • Chemical Physics Letters, June 2010, Elsevier

    Professor Hsin-Tsung Chen

  41. Theoretical Study on Adsorption and Dissociation of NO 2 Molecule on Fe(111) Surface

    Article • Langmuir, May 2010, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  42. Computational Study on Reaction Mechanisms and Kinetics of Diazocarbene Radical Reaction with NO

    Article • The Journal of Physical Chemistry A, May 2010, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  43. Role of Hydroxyl Groups in the NH x ( x = 1−3) Adsorption on the TiO 2 Anatase (101) Surface Determined by a First-Principles Study

    Article • Langmuir, April 2010, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  44. Electronic properties of a silicon carbide nanotube under uniaxial tensile strain: a density function theory study

    Article • Journal of Nanoparticle Research, March 2010, Springer Science + Business Media

    Professor Hsin-Tsung Chen, Dr Wen-Jay Lee

  45. Ethylene Epoxidation on a Au Nanoparticle versus a Au(111) Surface: A DFT Study

    Article • The Journal of Physical Chemistry Letters, February 2010, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  46. Density Functional Studies of the Adsorption and Dissociation of CO 2 Molecule on Fe(111) Surface

    Article • Langmuir, January 2010, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  47. Structural and electronic properties of CenO2n (n=1–5) nanoparticles: A computational study

    Article • Journal of Molecular Structure, January 2010, Elsevier

    Professor Hsin-Tsung Chen

  48. Identifying the O2diffusion and reduction mechanisms on CeO2electrolyte in solid oxide fuel cells: A DFT + U study

    Article • Journal of Computational Chemistry, November 2009, Wiley

    Professor Hsin-Tsung Chen

  49. Density Functional Theory Study of the Adsorption and Reaction of H 2 S on TiO 2 Rutile (110) and Anatase (101) Surfaces

    Article • The Journal of Physical Chemistry C, November 2009, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  50. Reaction Dynamics of O( 1 D, 3 P) + OCS Studied with Time-Resolved Fourier Transform Infrared Spectroscopy and Quantum Chemical Calculations †

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  51. Adsorption Configuration and Dissociative Reaction of NH 3 on Anatase (101) Surface with and without Hydroxyl Groups

    Article • The Journal of Physical Chemistry C, April 2009, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  52. Adsorption Configurations and Reactions of Nitric Acid on TiO 2 Rutile (110) and Anatase (101) surfaces

    Article • The Journal of Physical Chemistry C, April 2009, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  53. Density Functional Studies of the Adsorption and Dissociation of NO x ( x = 1, 2) Molecules on the W(111) Surface

    Article • The Journal of Physical Chemistry C, April 2009, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  54. Quantum-chemical calculations on the mechanisms of reactions of W and W+ with N2O

    Article • Chemical Physics Letters, March 2009, Elsevier

    Professor Hsin-Tsung Chen

  55. First-principle calculations on CO oxidation catalyzed by a gold nanoparticle

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Professor Hsin-Tsung Chen

  56. Intramolecular Diels-Alder reaction in enyne-allenes: a computational investigation and comparison with the Myers-Saito and Schmittel reactions

    Article • Journal of Physical Organic Chemistry, January 2009, Wiley

    Professor Hsin-Tsung Chen

  57. A Computational Study on the Decomposition of Formic Acid Catalyzed by (H 2 O) x , x = 0−3: Comparison of the Gas-Phase and Aqueous-Phase Results

    Article • The Journal of Physical Chemistry A, September 2008, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  58. Adsorption and Dissociation of the HCl and Cl 2 Molecules on W(111) Surface: A Computational Study

    Article • The Journal of Physical Chemistry C, August 2008, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  59. Computational Study on Kinetics and Mechanisms of Unimolecular Decomposition of Succinic Acid and Its Anhydride

    Article • The Journal of Physical Chemistry A, July 2008, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  60. Ab Initio Study on Mechanisms and Kinetics for Reaction of NCS with NO

    Article • The Journal of Physical Chemistry A, June 2008, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  61. Adsorption and Dissociation of H 2 O on a W(111) Surface: A Computational Study

    Article • The Journal of Physical Chemistry C, November 2007, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  62. Computational Study on the Kinetics and Mechanisms for the Unimolecular Decomposition of Formic and Oxalic Acids †

    Article • The Journal of Physical Chemistry A, July 2007, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  63. A Theoretical Study of Surface Reduction Mechanisms of CeO2(111) and (110) by H2

    Article • ChemPhysChem, April 2007, Wiley

    Professor Hsin-Tsung Chen, Meilin Liu

  64. Mechanisms of the Reactions of W and W + with NO x ( x = 1, 2):  A Computational Study

    Article • The Journal of Physical Chemistry A, February 2007, American Chemical Society (ACS)

    Dr. Stephan Irle, Professor Hsin-Tsung Chen

  65. Characterization of O2–CeO2 Interactions Using In Situ Raman Spectroscopy and First-Principle Calculations

    Article • ChemPhysChem, September 2006, Wiley

    Professor Hsin-Tsung Chen, Meilin Liu

  66. Theoretical Investigation of the Mechanisms of Reaction of NCN with NO and NS

    Article • The Journal of Physical Chemistry A, March 2005, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  67. Theoretical Study of NCO and RCCH (R = H, CH 3 , F, Cl, CN) [3 + 2] Cycloaddition Reactions

    Article • The Journal of Physical Chemistry A, September 2003, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen

  68. Theoretical Study of Reaction Mechanisms for NCX (X = O, S) + C 2 H 2

    Article • The Journal of Physical Chemistry A, September 2003, American Chemical Society (ACS)

    Professor Hsin-Tsung Chen