Theory and application of quantum molecular dynamics JZH Zhang World Scientific, 1999 | 498 | 1999 |

Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H_{2}+OH reactionDH Zhang, JZH Zhang The Journal of chemical physics 101 (2), 1146-1156, 1994 | 479 | 1994 |

Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein–molecule interaction energy DW Zhang, JZH Zhang The Journal of chemical physics 119 (7), 3599-3605, 2003 | 473 | 2003 |

Quantum reactive scattering via the *S*‐matrix version of the Kohn variational principle: Differential and integral cross sections for D+H_{2} →HD+HJZH Zhang, WH Miller The Journal of chemical physics 91 (3), 1528-1547, 1989 | 366 | 1989 |

Quantum reactive scattering with a deep well: Time‐dependent calculation for H+O_{2} reaction and bound state characterization for HO_{2}DH Zhang, JZH Zhang The Journal of chemical physics 101 (5), 3671-3678, 1994 | 281 | 1994 |

Dynamics of molecules and chemical reactions R Wyatt CRC Press, 1996 | 249 | 1996 |

Quantum scattering via the *S*‐matrix version of the Kohn variational principleJZH Zhang, SI Chu, WH Miller The Journal of chemical physics 88 (10), 6233-6239, 1988 | 208 | 1988 |

Accurate quantum calculation for the benchmark reaction H_{2}+OH→H_{2}O +H in five‐dimensional space: Reaction probabilities for *J*=0DH Zhang, JZH Zhang The Journal of chemical physics 99 (7), 5615-5618, 1993 | 185 | 1993 |

script^{2} amplitude density method for multichannel inelastic and rearrangement collisionsJZH Zhang, DJ Kouri, K Haug, DW Schwenke, Y Shima, DG Truhlar JChPh 88 (4), 2492-2512, 1988 | 163 | 1988 |

Accurate quantum calculations for H_{2}+OH→H_{2}O+H: Reaction probabilities, cross sections, and rate constantsDH Zhang, JZH Zhang The Journal of chemical physics 100 (4), 2697-2706, 1994 | 161 | 1994 |

Developing polarized protein-specific charges for protein dynamics: MD free energy calculation of pKa shifts for Asp26/Asp20 in thioredoxin C Ji, Y Mei, JZH Zhang Biophysical journal 95 (3), 1080-1088, 2008 | 158 | 2008 |

Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: Part I. Integrase inhibition S Lee-Huang, PL Huang, D Zhang, JW Lee, J Bao, Y Sun, YT Chang, ... Biochemical and biophysical research communications 354 (4), 872-878, 2007 | 158 | 2007 |

. SCRIPTL. 2 solution of the quantum mechanical reactive scattering problem. The threshold energy for D+ H2 (v= 1). fwdarw. HD+ H K Haug, DW Schwenke, Y Shima, DG Truhlar, J Zhang, DJ Kouri The Journal of Physical Chemistry 90 (26), 6757-6759, 1986 | 147 | 1986 |

Development of accurate quantum dynamical methods for tetraatomic reactions JZH Zhang, J Dai, W Zhu The Journal of Physical Chemistry A 101 (15), 2746-2754, 1997 | 140 | 1997 |

Quantum adsorption dynamics of a diatomic molecule on surface: Four‐dimensional fixed‐site model for H_{2} on Cu(111)J Dai, JZH Zhang The Journal of chemical physics 102 (15), 6280-6289, 1995 | 137 | 1995 |

Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Integral cross sections For H+ H2 (ν1= j1= 0)→ H2 (ν2= 1, j2= 1, 3)+ H in the energy … JZH Zhang, WH Miller Chemical physics letters 153 (6), 465-470, 1988 | 136 | 1988 |

Exact full‐dimensional bound state calculations for (HF)_{2}, (DF)_{2}, and HFDFDH Zhang, Q Wu, JZH Zhang, M Von Dirke, Z Bačić The Journal of chemical physics 102 (6), 2315-2325, 1995 | 135 | 1995 |

Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions DW Schwenke, K Haug, M Zhao, DG Truhlar, Y Sun, JZH Zhang, DJ Kouri The Journal of Physical Chemistry 92 (11), 3202-3216, 1988 | 135 | 1988 |

New advance in computational chemistry: Full quantum mechanical ab initio computation of streptavidin− biotin interaction energy DW Zhang, Y Xiang, JZH Zhang The Journal of Physical Chemistry B 107 (44), 12039-12041, 2003 | 131 | 2003 |

Time-dependent wave packet approach to state-to-state reactive scattering and application to H+ O2 reaction J Dai, JZH Zhang The Journal of Physical Chemistry 100 (17), 6898-6903, 1996 | 131 | 1996 |