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Dive into the research topics where Weichao Zhang is active.

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Featured researches published by Weichao Zhang.


Journal of Molecular Structure-theochem | 2001

Theoretical investigation of the reaction mechanism and properties for F+H2→HF+H reaction

Zhengyu Zhou; Benni Du; Hongwei Gao; Weichao Zhang

Abstract The structures and properties of the electron transfer (ET) system for the F+H 2 →HF+H reaction are studied using five methods: UHF, UMP2, UBLYP, UB3LYP and UB3P86 at the 6-311+G ∗∗ basis set level. First, the geometry optimization of the precursor complex showed the attacking mode of the F atom. Through the analysis of the net charge, vibration mode and vibration frequency, the reaction mechanism and the process of ET are discussed. Finally, the rate constant was obtained through the calculation of the electron coupling matrix H if , inner-sphere reorganization energy λ , and activation free energy Δ G # .


Journal of Molecular Structure-theochem | 2008

Computational study on the mechanism for the reaction of OH with 2-methylfuran

Weichao Zhang; Benni Du; Lailong Mu; Changjun Feng


International Journal of Quantum Chemistry | 2008

Mechanism for the gas‐phase reaction between OH and 3‐methylfuran: A theoretical study

Weichao Zhang; Benni Du; Lailong Mu; Changjun Feng


Journal of Molecular Structure-theochem | 2008

Theoretical study on the mechanism and rate constants for the gas phase reaction of OH radicals with trans-CF3CHCHF

Benni Du; Weichao Zhang; Changjun Feng


Journal of Molecular Structure-theochem | 2007

An ab initio dynamics study on the reaction of O(3P) with CH3CHCH2 (1A

Weichao Zhang; Benni Du; Changjun Feng


Journal of Molecular Structure-theochem | 2005

Ab initio quantum chemical studies of reaction mechanism for triplet CH2 with CN radical

Benni Du; Weichao Zhang; Changjun Feng; Zhengyu Zhou


Journal of Molecular Structure-theochem | 2005

Theoretical investigation of the reaction of CN with OCS

Weichao Zhang; Benni Du; Changjun Feng


Journal of Molecular Structure-theochem | 2004

Thermodynamic and kinetic investigations on the reaction of O(3P) with HNO

Benni Du; Weichao Zhang; Changjun Feng; Zhengyu Zhou


Journal of Molecular Structure-theochem | 2007

Reaction of NH(3Σ−) radical with C2H4: A theoretical study

Benni Du; Weichao Zhang; Lailong Mu; Changjun Feng


Journal of Molecular Structure-theochem | 2007

Theoretical investigation of the potential energy surface for the N(4S) + C2H3 reaction via density functional theory and ab initio molecular electronic structure theory

Changjun Feng; Weichao Zhang; Benni Du; Lailong Mu

Collaboration


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Benni Du

Qufu Normal University

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Changjun Feng

Xuzhou Institute of Technology

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Fu Aiping

Qufu Normal University

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Hongwei Gao

Qufu Normal University

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