All Stories

  1. Extremely solvent-enhanced absorbance and fluorescence of carbazole interpreted using a damped Franck–Condon simulation

    Article • The Journal of Chemical Physics, March 2020, American Institute of Physics

    Professor Chaoyuan Zhu

  2. First-principles study on sum-frequency generation spectroscopy of methanol adsorbed on TiO2(110) surface: Effects of substrate and molecular coverages

    Article • The Journal of Chemical Physics, May 2019, American Institute of Physics

    Zhitao Shen, Professor Chaoyuan Zhu

  3. Stimuli-responsive supramolecular materials: photo-tunable properties and molecular recognition behavior

    Article • Polymer Chemistry, January 2016, Royal Society of Chemistry

    Professor Chaoyuan Zhu, Shiao-Wei Kuo

  4. Probing the π → π* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation

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

    Professor Chaoyuan Zhu

  5. A solvent-resistant azide-based hole injection/transporting conjugated polymer for fluorescent and phosphorescent light-emitting diodes

    Article • Journal of Materials Chemistry C, January 2015, Royal Society of Chemistry

    Professor Chaoyuan Zhu, Shiao-Wei Kuo

  6. A cross-linkable triphenylamine derivative as a hole injection/transporting material in organic light-emitting diodes

    Article • Polymer Chemistry, January 2015, Royal Society of Chemistry

    Professor Chaoyuan Zhu, Shiao-Wei Kuo

  7. Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation

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

    Professor Chaoyuan Zhu

  8. Franck-Condon factors perturbed by damped harmonic oscillators: Solvent enhanced X 1Ag ↔ A1B1u absorption and fluorescence spectra of perylene

    Article • The Journal of Chemical Physics, August 2014, American Institute of Physics

    Professor Chaoyuan Zhu

  9. Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Chaoyuan Zhu

  10. The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study

    Article • Journal of Catalysis, January 2014, Elsevier

    Professor Chaoyuan Zhu

  11. Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene

    Article • International Journal of Photoenergy, January 2014, Hindawi Publishing Corporation

    Professor Chaoyuan Zhu

  12. Topology of conical/surface intersections among five low-lying electronic states of CO2: Multireference configuration interaction calculations

    Article • The Journal of Chemical Physics, October 2013, American Institute of Physics

    Professor Chaoyuan Zhu, Professor Yuan-Pern Lee

  13. Electronic and optical performances of Si and Fe-codoped TiO2 nanoparticles: A photocatalyst for the degradation of methylene blue

    Article • Applied Catalysis B Environment and Energy, October 2013, Elsevier

    Professor Chaoyuan Zhu

  14. DIELECTRIC CONSTANT AND SEEBECK COEFFICIENT FOR SEMICONDUCTORS: THERMODYNAMIC AND DFT STUDIES

    Article • Journal of Theoretical and Computational Chemistry, September 2013, World Scientific Pub Co Pte Lt

    Professor Chaoyuan Zhu

  15. Quantum Chemical Calculations of Intramolecular Vibrational Redistribution and Energy Transfer of Dipeptides (GlyTyr and LeuTyr) and Applications to the RRKM Theory

    Article • Journal of the Chinese Chemical Society, June 2013, Wiley

    Professor Chaoyuan Zhu

  16. The optical absorption and hydrogen production by water splitting of (Si,Fe)-codoped anatase TiO2 photocatalyst

    Article • International Journal of Hydrogen Energy, May 2013, Elsevier

    Professor Chaoyuan Zhu

  17. Theoretical Study on Structure and Sum-Frequency Generation (SFG) Spectroscopy of Styrene–Graphene Adsorption System

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

    Professor Chaoyuan Zhu

  18. Exploring the role of varied-length spacers in charge transfer: a theoretical investigation on pyrimidine-bridged porphyrin dyes

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

    Professor Chaoyuan Zhu

  19. C/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT study

    Article • Journal of Materials Chemistry A, January 2013, Royal Society of Chemistry

    Professor Chaoyuan Zhu

  20. Noncovalent interaction and its influence on excited-state behavior: A theoretical study on the mixed coaggregates of dicyanonaphthalene and pyrazoline

    Article • Chemical Physics Letters, January 2013, Elsevier

    Professor Chaoyuan Zhu

  21. Enhanced optical absorption and photocatalytic activity of anatase TiO2 through (Si,Ni) codoping

    Article • Applied Physics Letters, August 2012, American Institute of Physics

    Professor Chaoyuan Zhu

  22. Absorption and fluorescence spectra of the neutral and anionic green fluorescent protein chromophore: Franck–Condon simulation

    Article • Chemical Physics Letters, July 2012, Elsevier

    Professor Chaoyuan Zhu

  23. Anharmonic Franck–Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyrimidine

    Article • Chemical Physics, May 2012, Elsevier

    Professor Chaoyuan Zhu

  24. Electron-Deficient Pyrimidine Adopted in Porphyrin Sensitizers: A Theoretical Interpretation of π-Spacers Leading to Highly Efficient Photo-to-Electric Conversion Performances in Dye-Sensitized Solar Cells

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

    Professor Chaoyuan Zhu

  25. Franck-Condon simulation of vibrationally resolved optical spectra for zinc complexes of phthalocyanine and tetrabenzoporphyrin including the Duschinsky and Herzberg-Teller effects

    Article • The Journal of Chemical Physics, April 2012, American Institute of Physics

    Professor Chaoyuan Zhu

  26. Density matrix method and ultrafast processes

    Article • Science China Chemistry, March 2012, Springer Science + Business Media

    Professor Chaoyuan Zhu

  27. New Implementation of Semi-classical Dynamic Simulation on the Photoisomerization of cis - and trans-Isomers of Free Stilbene

    Article • Acta Chimica Sinica, January 2012, Shanghai Institute of Organic Chemistry

    Professor Chaoyuan Zhu

  28. Excited State ab Initio and Franck–Condon Simulation of S 1 → S 0 Fluorescence Excitation Spectra of p -, m -, and o -Difluorobenzenes

    Article • The Journal of Physical Chemistry A, December 2011, American Chemical Society (ACS)

    Professor Chaoyuan Zhu

  29. The Role of the nπ* 1Au State in the Photoabsorption and Relaxation of Pyrazine

    Article • Chemistry - An Asian Journal, September 2011, Wiley

    Professor Chaoyuan Zhu

  30. A QUASICLASSICAL TRAJECTORY STUDY OF REACTIVE SCATTERING ON AN ANALYTICAL POTENTIAL ENERGY SURFACE FOR GeH 2 SYSTEM

    Article • Journal of Theoretical and Computational Chemistry, April 2011, World Scientific Pub Co Pte Lt

    Professor Chaoyuan Zhu

  31. Franck–Condon simulation of the A 1B2 → X 1A1 dispersed fluorescence spectrum of fluorobenzene and its rate of the internal conversion

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Professor Chaoyuan Zhu, Professor Yuan-Pern Lee

  32. Anharmonic Franck−Condon Simulation of the Absorption and Fluorescence Spectra for the Low-Lying S 1 and S 2 Excited States of Pyridine †

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

    Professor Chaoyuan Zhu

  33. Analytical semiclassical theory for general non-adiabatic transition and tunneling

    Article • Physica Scripta, October 2009, Institute of Physics Publishing

    Professor Chaoyuan Zhu

  34. Ab initio studies of excited electronic state S2 of pyrazine and Franck–Condon simulation of its absorption spectrum

    Article • Chemical Physics Letters, July 2009, Elsevier

    Professor Chaoyuan Zhu

  35. Theoretical treatment of anharmonic effect on molecular absorption, fluorescence spectra, and electron transfer

    Article • Chemical Physics, March 2009, Elsevier

    Professor Chaoyuan Zhu

  36. Theoretical study on S1(1B3u) state electronic structure and absorption spectrum of pyrazine

    Article • Science in China Series B Chemistry, December 2008, Springer Science + Business Media

    Professor Chaoyuan Zhu

  37. Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics

    Article • The Journal of Chemical Physics, July 2008, American Institute of Physics

    Professor Chaoyuan Zhu

  38. Nonlinear responses of degenerate two-level systems to intense few-cycle pulses

    Article • The Journal of Chemical Physics, September 2007, American Institute of Physics

    Professor Chaoyuan Zhu

  39. Thermodynamical Study of the Thermoelectric Effect for Magnesium Silicide †

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

    Professor Chaoyuan Zhu

  40. Nonadiabatic transitions due to curve crossings: complete solutions of the landau-zener-stueckelberg problems and their applications

    Article • March 2007, Wiley

    Professor Chaoyuan Zhu

  41. Unified semiclassical theory for the two-state system: An analytical solution for general nonadiabatic tunneling

    Article • The Journal of Chemical Physics, July 2006, American Institute of Physics

    Professor Chaoyuan Zhu

  42. Non-Born—Oppenheimer Molecular Dynamics

    Article • ChemInform, May 2006, Wiley

    Professor Chaoyuan Zhu

  43. Non-Born−Oppenheimer Molecular Dynamics

    Article • Accounts of Chemical Research, February 2006, American Chemical Society (ACS)

    Professor Chaoyuan Zhu

  44. Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching

    Article • Journal of Chemical Theory and Computation, July 2005, American Chemical Society (ACS)

    Professor Chaoyuan Zhu

  45. Non-Born–Oppenheimer trajectories with self-consistent decay of mixing

    Article • The Journal of Chemical Physics, March 2004, American Institute of Physics

    Professor Chaoyuan Zhu

  46. SEMICLASSICAL THEORY OF NONADIABATIC TRANSITION AND TUNNELING

    Article • March 2004, World Scientific Pub Co Pte Lt

    Professor Chaoyuan Zhu

  47. Introductory lecture: Nonadiabatic effects in chemical dynamics

    Article • Faraday Discussions, January 2004, Royal Society of Chemistry

    Professor Chaoyuan Zhu

  48. Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories

    Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

    Professor Chaoyuan Zhu

  49. New implementation of the trajectory surface hopping method with use of the Zhu–Nakamura theory. II. Application to the charge transfer processes in the 3D DH2+ system

    Article • The Journal of Chemical Physics, February 2002, American Institute of Physics

    Professor Chaoyuan Zhu

  50. Significant improvement of the trajectory surface hopping method by the Zhu–Nakamura theory

    Article • The Journal of Chemical Physics, December 2001, American Institute of Physics

    Professor Chaoyuan Zhu

  51. New implementation of the trajectory surface hopping method with use of the Zhu–Nakamura theory

    Article • The Journal of Chemical Physics, August 2001, American Institute of Physics

    Professor Chaoyuan Zhu

  52. Electronically adiabatic chemical reactions analyzed by the semiclassical theory of nonadiabatic transition

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Professor Chaoyuan Zhu

  53. Improvement of the adiabatic phase integral for the Landau–Zener-type curve crossing

    Article • The Journal of Chemical Physics, September 1998, American Institute of Physics

    Professor Chaoyuan Zhu

  54. Semiclassical treatment of resonances in the collinear O + HO exchange reaction

    Article • Chemical Physics Letters, September 1998, Elsevier

    Professor Chaoyuan Zhu

  55. Erratum: “Two-state linear curve crossing problems revisited. IV. The best analytical formulas for scattering matrices” [J. Chem. Phys. 101, 4855 (1994)]

    Article • The Journal of Chemical Physics, May 1998, American Institute of Physics

    Professor Chaoyuan Zhu

  56. Semiclassical theory of multi-channel curve crossing problems: Nonadiabatic tunneling case

    Article • The Journal of Chemical Physics, November 1997, American Institute of Physics

    Professor Chaoyuan Zhu

  57. Usefulness of the newly completed semiclassical theory of curve crossing: multi-channel resonant scattering

    Article • Chemical Physics Letters, August 1997, Elsevier

    Professor Chaoyuan Zhu

  58. Semiclassical theory of multi-channel curve crossing problems: Landau-Zener case

    Article • The Journal of Chemical Physics, February 1997, American Institute of Physics

    Professor Chaoyuan Zhu

  59. Unified semiclassical theory for the two‐state system: Analytical solutions for scattering matrices

    Article • The Journal of Chemical Physics, September 1996, American Institute of Physics

    Professor Chaoyuan Zhu

  60. Two-by-two diabatic approach for multi-channel curve crossing problems

    Article • Chemical Physics Letters, August 1996, Elsevier

    Professor Chaoyuan Zhu

  61. Semiclassical analysis of resonance states induced by a conical intersection

    Article • The Journal of Chemical Physics, May 1996, American Institute of Physics

    Professor Chaoyuan Zhu

  62. Exact analytical solution for coupled time-independent Schrödinger equations with certain model potentials

    Article • Journal of Physics A General Physics, March 1996, Institute of Physics Publishing

    Professor Chaoyuan Zhu

  63. Theory of nonadiabatic transition for general two‐state curve crossing problems. II. Landau–Zener case

    Article • The Journal of Chemical Physics, May 1995, American Institute of Physics

    Professor Chaoyuan Zhu

  64. Theory of nonadiabatic transition for general two‐state curve crossing problems. I. Nonadiabatic tunneling case

    Article • The Journal of Chemical Physics, December 1994, American Institute of Physics

    Professor Chaoyuan Zhu

  65. Two‐state linear curve crossing problems revisited. IV. The best analytical formulas for scattering matrices

    Article • The Journal of Chemical Physics, September 1994, American Institute of Physics

    Professor Chaoyuan Zhu

  66. The two‐state linear curve crossing problems revisited. III. Analytical approximations for Stokes constant and scattering matrix: Nonadiabatic tunneling case

    Article • The Journal of Chemical Physics, April 1993, American Institute of Physics

    Professor Chaoyuan Zhu

  67. Numerical method for the two-state linear curve crossing: nonadiabatic tunneling case

    Article • Computer Physics Communications, January 1993, Elsevier

    Professor Chaoyuan Zhu

  68. The two‐state linear curve crossing problems revisited. II. Analytical approximations for the Stokes constant and scattering matrix: The Landau–Zener case

    Article • The Journal of Chemical Physics, December 1992, American Institute of Physics

    Professor Chaoyuan Zhu

  69. Stokes constants for a certain class of second‐order ordinary differential equations

    Article • Journal of Mathematical Physics, August 1992, American Institute of Physics

    Professor Chaoyuan Zhu

  70. The two‐state linear curve crossing problems revisited. I. Analysis of Stokes phenomenon and expressions for scattering matrices

    Article • The Journal of Chemical Physics, August 1992, American Institute of Physics

    Professor Chaoyuan Zhu

  71. A study of the giant monopole state within the relativistic Thomas-Fermi approximation

    Article • Journal of Physics G Nuclear and Particle Physics, February 1991, Institute of Physics Publishing

    Professor Chaoyuan Zhu