منابع مشابه
The Initial Chemical Events in Cl-20 under Extreme Conditions: an Ab Initio Molecular Dynamics Study
CL-20 (Octahydro-1,3,4,7,8,10-hexanitro-5,2,6(iminomethenimino)-1H-imidazo[4,5-b]-pyrazin, C6H6N12O12), is an emerging energetic chemical that may replace RDX, however its degradation pathways are not well-known. In the present study molecular structure, electrostatic potential, vibrational spectrum and dynamics of thermal decomposition of CL-20 have been investigated by static and dynamic meth...
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In this paper, we present the mathematical and implementation details of an ab initio method for calculating spin-polarized quantum transport properties of atomic scale spintronic devices under external bias potential. The method is based on carrying out density functional theory (DFT) within the Keldysh non-equilibrium Green's function (NEGF) formalism to calculate the self-consistent spin den...
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Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...
متن کاملNotes : Ab Initio Molecular Dynamics Simulation Methods in Chemistry
I Solutions to Problems Problem 1: In order to visualize the output of this program, cut the source code attached below, save it in a file named Problem1.f, compile it by typing f77 Problem1.f -o Problem1 run it by typing ./Problem1 Visualize the output as follows: type gnuplot then type plot ‘‘arch.0000’’ That will show the representation of the Gaussian state, introduced in Eq. (6) in terms o...
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ژورنال
عنوان ژورنال: Materials Today
سال: 2005
ISSN: 1369-7021
DOI: 10.1016/s1369-7021(05)71157-3