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应用原子-键电负性均衡方法中的σπ模型(ABEEMσπ模型),通过大量量子化学计算,拟合确定了含铝金属酶体系的ABEEMσπ参数.将这些参数应用到含铝金属酶大分子体系的电荷分布及Fukui函数的计算,结果显示,ABEEMσπ模型计算得到的电荷分布及Fukui函数与从头算和实验结论均有很好的一致性.还进一步计算分析了1L3R酶与丝氨酸结合前后的分子各区域的电荷分布,结果表明,Al3+是1L3R酶的活...
Graphene-based sp2-carbon nanostructures such as carbon nanotubes and nanofibers can fail near their ideal strengths due to their exceedingly small dimensions. We have calculated the phonon spectra ...
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated ...
We present equation of state data of shock compressed hydrogen and deuterium. These have been calculated in the physical picture by using {\it ab initio} molecular dynamics simulations based on finite...
We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+ and Cl-) derived from condensed phase ab-initio calculations. We use Maximally Localized Wannier Fun...
Abstract: The mass-dependent equilibrium stable isotope fractionation between different materials is an important geochemical process. Here we present an efficient method to compute the isotope fracti...
The mass-dependent equilibrium stable isotope fractionation between different materials is an important geochemical process. Here we present an efficient method to compute the isotope fractionation be...
Abstract: The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in determining th...
Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved.
The electronic structure of five conformers of 2-chloroethanol was studied by ab initio cal-culations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyper...
We show, by means of ab-initio calculations, that electron-electron correlations play an impor- tant role in potassium-doped picene (Kx-picene), recently characterized as a superconductor with Tc = 1...
We investigate the pressure-induced metal-insulator transition from diamond to β-tin in bulk Silicon,using quantum Monte Carlo (QMC) and density functional theory (DFT) approaches. We show that it is...
A theoretical study of Al1-xGaxN, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of th...
The Heusler compounds Mn2TiZ (Z = Al, Ga, In, Si, Ge, Sn, P, As,Sb) are of large interest due to their potential ferrimagnetic properties and high spin polarization. Here, we present calculations of t...
Low energy capture cross sections are calculated within a microscopic many-body approach using an effective Hamiltonian derived from the Argonne V18 potential. The dynamics is treated within Fermion...

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