DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
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چکیده
منابع مشابه
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis
Parameters for the zinc ion have been developed in the self-consistent charge density functional tight-binding (SCC-DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of zinc in biological systems (cysteine, histidine, glutamic/aspartic acids, and water) and active site models fo...
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A detailed treatment of a confined relativistic atom, needed as an initial step for the parametrization of the self-consistent-charge density-functional tight-binding method, is presented and discussed. The required one-component quantities, i.e., orbital energies, orbital wave functions, and Hubbard parameters, are obtained by weighted averaging of the corresponding numbers determined for the ...
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Proton transfers are involved in many chemical processes in solution and in biological systems. Although water molecules have been known to transiently facilitate proton transfers, the possibility that water molecules may serve as the "storage site" for proton in biological systems has only been raised in recent years. To characterize the structural and possibly the dynamic nature of these prot...
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Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvat...
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Geometric and electronic properties of 3,4-ethylenedioxythiophene (EDOT), styrene sulfonate (SS), and EDOT: SS oligomers up to 10 repeating units were studied by the self-consistent charge density functional tight-binding (SCC-DFTB) method. An application of PEDOT:PSS for ammonia (NH3) detection was highlighted and investigated both experimentally and theoretically. The results showed an import...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2011
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct100684s