We present a module to calculate the mobility and conductivity of semiconducting materials using Rode’s algorithm. This uses variety electronic structure inputs derived from Density Functional Theory (DFT). have demonstrated good agreement with experimental results for case Cadmium Sulfide (CdS). also provide comparison widely used method, so-called relaxation time approximation (RTA) favorable...

An efficient approach that combines the electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method with conductor-like polarizable continuum model (CPCM), termed EE-GMFCC-CPCM, is developed for ab initio calculation of the electrostatic solvation energy of proteins. Compared with the previous MFCC-CPCM study [Y. Mei, C. G. Ji, and J. Z. H. Zhang, J. Che...

The (4, +) energy surface of blocked alanine (N-acetyl-N'-methyl alanineamide) was calculated at the Hartree-Fock (HF)/6-31G* level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed, and the term electrostatic model was used to refer to (1) a set of atomic charge densities, each unable to deform with conformation; and (2) a rule for estimating th...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

The photodissociation of CH3SH in the first absorption band is studied via ab initio computation of the relevant potential energy surfaces and exact quantum scattering calculations. The effective valence shell Hamiltonian (H! ab initio many-body perturbation technique is used to calculate the global ground X A8 and 1 A9 surfaces as functions of the C–S and S–H internuclear distances. The finite...