All Stories

  1. Quantitative dynamics of paradigmatic SN2 reaction OH− + CH3F on accurate full-dimensional potential energy surface

    Article • The Journal of Chemical Physics, September 2022, American Institute of Physics

    Jun Li

  2. Quantum dynamical investigation of product state distributions of the F + CH3OH → HF + CH3O reaction via photodetachment of the F−(HOCH3) anion

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

    Hua Guo, Jun Li

  3. Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface

    Article • The Journal of Physical Chemistry A, February 2018, American Chemical Society (ACS)

    Jun Li

  4. Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface

    Article • Chemical Physics Letters, February 2018, Elsevier

    Jun Li

  5. Intensification of chaotic mixing in a stirred tank with a punched rigid-flexible impeller and a chaotic motor

    Article • Chemical Engineering and Processing - Process Intensification, December 2017, Elsevier

    Jun Li

  6. Design of impeller blades for efficient homogeneity of solid-liquid suspension in a stirred tank reactor

    Article • Advanced Powder Technology, October 2017, Elsevier

    Jun Li

  7. Numerical simulation of solid-liquid suspension in a stirred tank with a dual punched rigid-flexible impeller

    Article • Advanced Powder Technology, October 2017, Elsevier

    Jun Li

  8. Solid-liquid mixing performance in a stirred tank with a double punched rigid-flexible impeller coupled with a chaotic motor

    Article • Chemical Engineering and Processing - Process Intensification, August 2017, Elsevier

    Jun Li

  9. Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy

    Article • Nature Chemistry, July 2017, Springer Science + Business Media

    Jun Li

  10. Rotational excitation of the interstellar NH2 radical by H2

    Article • The Journal of Chemical Physics, February 2017, American Institute of Physics

    Jun Li

  11. Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH]−

    Article • Chemical Science, January 2017, Royal Society of Chemistry

    Jun Li

  12. Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Jun Li

  13. Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Jun Li

  14. Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction

    Article • The Journal of Chemical Physics, July 2016, American Institute of Physics

    Jun Li

  15. Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

    Article • International Reviews in Physical Chemistry, July 2016, Taylor & Francis

    Jun Li

  16. Imaging a multidimensional multichannel potential energy surface: Photodetachment of H−(NH3) and NH4−

    Article • The Journal of Chemical Physics, June 2016, American Institute of Physics

    Jun Li

  17. Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

    Article • The Journal of Chemical Physics, June 2016, American Institute of Physics

    Jun Li

  18. Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

    Article • The Journal of Chemical Physics, April 2016, American Institute of Physics

    Jun Li

  19. An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Jun Li

  20. Mode specific dynamics in the H2 + SH → H + H2S reaction

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Jun Li

  21. Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Jun Li

  22. Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4→ H2O + CH3reaction

    Article • The Journal of Chemical Physics, December 2015, American Institute of Physics

    Jun Li

  23. Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system

    Article • The Journal of Chemical Physics, December 2015, American Institute of Physics

    Jun Li

  24. Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment

    Article • The Journal of Physical Chemistry B, November 2015, American Chemical Society (ACS)

    Jun Li

  25. Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

    Article • The Journal of Chemical Physics, October 2015, American Institute of Physics

    Jun Li

  26. Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane

    Article • The Journal of Physical Chemistry A, October 2015, American Chemical Society (ACS)

    Jun Li

  27. Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

    Article • The Journal of Chemical Physics, August 2015, American Institute of Physics

    Jun Li

  28. Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm−1 and new assignments of bands 2ν9 and ν5

    Article • The Journal of Chemical Physics, June 2015, American Institute of Physics

    Jun Li, Professor Yuan-Pern Lee

  29. A permutationally invariant full-dimensionalab initiopotential energy surface for the abstraction and exchange channels of the H + CH4system

    Article • The Journal of Chemical Physics, May 2015, American Institute of Physics

    Jun Li

  30. From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

    Article • The Journal of Physical Chemistry A, May 2015, American Chemical Society (ACS)

    Jun Li

  31. Near Spectroscopically Accurate Ab Initio Potential Energy Surface for NH4+ and Variational Calculations of Low-Lying Vibrational Levels

    Article • The Journal of Physical Chemistry A, March 2015, American Chemical Society (ACS)

    Jun Li

  32. Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

    Article • Molecular Physics, March 2015, Taylor & Francis

    Jun Li

  33. Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: A quasi-classical trajectory study

    Article • The Journal of Chemical Physics, February 2015, American Institute of Physics

    Jun Li

  34. An experimental and theoretical study on rotational constants of vibrationally excited CH 2 OO

    Article • Chemical Physics Letters, February 2015, Elsevier

    Jun Li

  35. State-Resolved Quantum Dynamics of Photodetachment of HCO2−/DCO2− on an Accurate Global Potential Energy Surface

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

    Jun Li

  36. Insights into the bond-selective reaction of Cl + HOD(nOH) → HCl + OD

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

    Hua Guo, Jun Li

  37. Mode specificity in the HF + OH → F + H2O reaction

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

    Jun Li

  38. A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

    Article • Theoretical Chemistry Accounts, August 2014, Springer Science + Business Media

    Jun Li

  39. Nine-dimensional quantum dynamics study of the H2+ NH2→ H + NH3reaction: a rigorous test of the sudden vector projection model

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

    Hua Guo, Jun Li

  40. High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO)

    Article • The Journal of Physical Chemistry Letters, June 2014, American Chemical Society (ACS)

    Jun Li

  41. Full-dimensional characterization of photoelectron spectra of HOCO−and DOCO−and tunneling facilitated decay of HOCO prepared by anion photodetachment

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

    Jun Li

  42. Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model

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

    Jun Li

  43. Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six-dimensional study

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

    Jun Li

  44. Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface

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

    Jun Li

  45. Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit

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

    Jun Li

  46. Imaging Dynamics on the F + H2O -> HF + OH Potential Energy Surfaces from Wells to Barriers

    Article • Science, January 2014, American Association for the Advancement of Science

    Jun Li

  47. A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3↔ H2+ NH2reaction

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

    Hua Guo, Jun Li

  48. Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

    Article • Chinese Journal of Chemical Physics, December 2013, American Institute of Physics

    Jun Li

  49. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

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

    Jun Li

  50. Accurate Determination of Barrier Height and Kinetics for the F + H2O → HF + OH Reaction

    Article • The Journal of Physical Chemistry A, August 2013, American Chemical Society (ACS)

    Jun Li

  51. Kinetic and dynamic studies of the Cl(2Pu) + H2O($\tilde X$X̃1A1) → HCl($\tilde X$X̃1Σ+) + OH($\tilde X$X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O

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

    Jun Li

  52. Quantum Manifestation of Roaming in H + MgH → Mg + H2: The Birth of Roaming Resonances

    Article • The Journal of Physical Chemistry A, June 2013, American Chemical Society (ACS)

    Jun Li

  53. A new ab initio based global HOOH(13A″) potential energy surface for the O(3P) + H2O(X1A1) ↔ OH(X2Π) + OH(X2Π) reaction

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

    Jun Li

  54. Communication: Covalent nature of X⋯H2O (X = F, Cl, and Br) interactions

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

    Jun Li

  55. Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

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

    Jun Li

  56. Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction

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

    Jun Li

  57. Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface

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

    Jun Li

  58. Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF + OH

    Article • Journal of the American Chemical Society, January 2013, American Chemical Society (ACS)

    Jun Li

  59. Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

    Article • Chemical Science, January 2013, Royal Society of Chemistry

    Jun Li

  60. Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Jun Li

  61. Mode selectivity in methane dissociative chemisorption on Ni(111)

    Article • Chemical Science, January 2013, Royal Society of Chemistry

    Jun Li

  62. CO2 Vibrational State Distributions From Quasi-Classical Trajectory Studies of the HO + CO → H + CO2 Reaction and H + CO2 Inelastic Collision

    Article • The Journal of Physical Chemistry A, December 2012, American Chemical Society (ACS)

    Jun Li

  63. Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface

    Article • The Journal of Physical Chemistry Letters, December 2012, American Chemical Society (ACS)

    Jun Li

  64. An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

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

    Jun Li

  65. Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface

    Article • The Journal of Physical Chemistry Letters, August 2012, American Chemical Society (ACS)

    Jun Li

  66. Tunneling Facilitated Dissociation toH+CO2inHOCO−Photodetachment

    Article • Physical Review Letters, August 2012, American Physical Society (APS)

    Jun Li

  67. Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface

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

    Jun Li

  68. Quasi-Classical Trajectory Study of the HO + CO → H + CO2 Reaction on a New ab Initio Based Potential Energy Surface

    Article • The Journal of Physical Chemistry A, May 2012, American Chemical Society (ACS)

    Jun Li

  69. Kinetic study of the formation of triphenylene from the condensation of C12H10+C6H5

    Article • Computational and Theoretical Chemistry, April 2012, Elsevier

    Jun Li

  70. Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

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

    Jun Li

  71. Computational Study of the Reaction Mechanism of the Methylperoxy Self-Reaction

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

    Jun Li

  72. A theoretical search for stable bent and linear structures of low-lying electronic states of the titanium dioxide (TiO2) molecule

    Article • RSC Advances, January 2011, Royal Society of Chemistry

    Jun Li

  73. Unimolecular decomposition mechanism of vinyl alcohol by computational study

    Article • Theoretical Chemistry Accounts, December 2010, Springer Science + Business Media

    Jun Li

  74. Symmetry forbidden vibronic spectra and internal conversion in benzene

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Jun Li

  75. Solvent reorganization energy of electron transfer by a modified ellipsoidal cavity model

    Article • Journal of Molecular Structure THEOCHEM, October 2007, Elsevier

    Jun Li