Zhang qing Gang

Independent Researcher

The polarized protein-specific charges (PPC) of human α-thrombin (thrombin) and its inhibitor (L86) are made possible by employing the recently developed molecular fractionation with conjugate caps approach incorporated the Poisson—Boltzmann model. Molecular dynamics (MD) simulations of thrombin have been carried out to investigate the dynamics and...

The stereodynamics of the reaction of Ca + HCl are calculated at three different collision energies based on the potential energy surface [Verbockhaven G et al. 2005 J. Chem. Phys. 122 204307] using quasi-classical trajectory theory. The polarization-dependent differential cross sections (PDDCSs) (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt...

The stereodynamics in the chemical reaction O++H2 and its isotopic variants at a collision energy of 20 kcal/mol are investigated by using the quasi-classical trajectory (QCT) method on RODRIGO surface. The correlated k-j', k-k'-j' angular distributions, polarization-dependent differential cross sections (PDDCSs) and the product rotational alignmen...

The vector correlation between products and reagents for reaction O(3P)+HCl→OH+Cl is studied using a quasi-classical trajectory (QCT) method on the benchmark potential energy surface of the ground 3A'' state [Ramachandran and Peterson, J. Chem. Phys. 119 (2003) 9550]. The generalised differential cross section (2π/σ)(dσ00/dωt) is presented in the c...

The reaction O (3P) + HCl (v = 2; j = 1,6,9) → OH+ Cl is theoretically studied with a quasi-classical trajectory method (QCT) on the benchmark potential energy surface of the ground 3A'' state [J. Chem. Phys. 119(2003)9550]. The QCT-calculated state-resolved rotational distributions are in good agreement with the experimental results. The rotationa...

Using the quasi-classical trajectory method, the product rotational polarization of the ion-molecule reaction He+D2+ has been calculated at different collision energies on the PALMIERI potential energy surface [Palmieri et al. Mol. Phys. 98 (2000) 1835]. The distribution angle between κ and j', P(θr), the distribution of the dihedral angle P(r), an...

The stereodynamics in the chemical reaction He+H+2 and its isotopic variants at the collision energy of 145 kJ/mol have been studied by using the quasi-classical trajectory （QCT） method on AQUILANTI surface. The correlated k-j′， k-k′-j′ angular distributions, and the product rotational alignment are discussed in detail. The calculations indicate th...

The semirigid vibrating rotor target (SVRT) model has been applied to the study of the reaction of D+CH4→ CH3+HD using a time-dependent wave packet method. The energy dependence of the calculated reaction probability shows oscillatory structures similar to those observed in the abstraction reaction of H+H2, H+CH4 etc. We have also studied the influ...

Reaction probability, cross section and rate constant are studied for polyatomic reaction T+CH4→ CH3+HT using the semirigid vibrating rotor target (SVRT) model. The numerical calculation for the reaction system is carried out using the time-dependent wavepacket method, and the wavepacket is propagated by the split-operator method. The calculation e...

The semirigid vibrating rotor target (SVRT) model proposed by Zhang [J. Chem. Phys. 111 (1999) 3929] is applied to study the dynamics of dissociative adsorption for CH4 on a flat and static Ni(100) surface. The molecule CH4 is treated as a semirigid vibrating rotor CH3-H, and the London–Eyring–Polanyi–Sato potential energy surface is utilized. The...

Highquality Tl2Ba2CaCu2Oy(Tl2212) thin films were prepared on s ingle crystal(001) lanthanum aluminate (LaAlO3) substrates by a twostep method. Tlfree amor phous precursor films were first deposited by a pulsed laser deposition techniqu e and then the thalliation, crystallization and oriented growth of the films wer e obtained in the process of...

The dynamics for the D+CD4→CD3+D2reaction have been studied using reduced dimensionality quantum-mechanical theory. By the theory, the reactive polyatomic molecule CD4was treated as a diatomic molecule D—CD 3 , so the system can be treated as a linear atom_diatom reaction, reducing the sy stem to a four_dimensional scattering problem. In calculatio...