搜索结果: 1-15 共查到“Ab initio”相关记录59条 . 查询时间(0.078 秒)
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...
Ab initio calculation of ideal strength and phonon instability of graphene in tension
strength phonon instability graphene
2012/8/8
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 ...
Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen
Electronic transport coefficients ab initio simulations liquid hydrogen Plasma Physics
2012/5/17
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 ...
Hydrogen and deuterium in shock wave experiments, ab initio simulations and chemical picture modeling
Hydrogen and deuterium ab initio simulations chemical picture modeling Plasma Physics
2012/5/17
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...
A transferable ab-initio based force field for aqueous ions
transferable ab-initio force field aqueous ions Chemical Physics
2012/4/20
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...
Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab initio approach
Li isotope fractionation equilibrium minerals aqueous
2011/8/11
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...
Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab initio approach
equilibrium isotope fractionation aqueous solutions efficient initio approach
2011/10/14
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...
Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations
potential distribution theorem hydration free energy hybrid Monte Carlo vapor-liquid equilibrium
2011/8/5
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...
Testing the density matrix expansion against ab initio calculations of trapped neutron drops
density matrix neutron drops
2011/7/20
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.
Ab initio Study of Hyperconjugative Effect on Electronic Wavefunctions of 2-chloroethanol
Ab initio Hydrogen bond Natural bond orbital Hyperconjugative effect Momentum distribution
2012/4/5
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...
Electronic Correlation effects in superconducting picene from ab-initio calculations
Electronic Correlation effects superconducting picene
2010/11/23
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...
Ab-initio calculations for the beta-tin diamond transition in Silicon: comparing theories with experiments
Ab-initio calculations for the beta-tin diamond transition Silicon:
2010/11/19
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...
Ab-initio study of the bandgap engineering of Al(1-x)Ga(x)N for optoelectronic applications
Ab-initio study of the bandgap engineering optoelectronic applications
2010/11/18
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...
Ab initio prediction of ferrimagnetism, exchange interactions and Curie temperatures in Mn2TiZ Heusler compounds
initio prediction of ferrimagnetism Curie temperatures
2010/11/19
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...
Towards Microscopic Ab Initio Calculations of Astrophysical S-Factors
Microscopic Ab Initio Calculations Astrophysical S-Factors
2011/1/6
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...