Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism
نویسندگان
چکیده
منابع مشابه
Density functional tight binding.
This paper reviews the basic principles of the density-functional tight-binding (DFTB) method, which is based on density-functional theory as formulated by Hohenberg, Kohn and Sham (KS-DFT). DFTB consists of a series of models that are derived from a Taylor series expansion of the KS-DFT total energy. In the lowest order (DFTB1), densities and potentials are written as superpositions of atomic ...
متن کاملEffect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach
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...
متن کاملVibrational circular dichroism and IR absorption spectra of amino acids: a density functional study.
With density functional theory, vibrational circular dichroism (VCD) and infrared absorption (IR) spectra are obtained at the B3LYP/CC-pVTZ level of theory for 20 alpha-amino acids. The contribution of different vibration modes to the IR and VCD spectra is analyzed. Overall agreement between calculated results for amino acids in gas phase with the available experimental VCD data for matrix-assi...
متن کاملDensity-Functional Based Tight-Binding: an Approximate DFT Method
O método DFTB, bem como a sua extensão com carga corrigida auto-consistente SCC-DFTB, tem ampliado a faixa de aplicações das ferramentas teóricas com fundamentos bem estabelecidos. Como uma aproximação do método do funcional de densidade, o método DFTB mantém aproximadamente a mesma precisão, mas com custo computacional menor, permitindo a investigação da estrutura eletrônica de sistemas grande...
متن کاملShape-conserving enhancement of vibrational circular dichroism in lanthanide complexes.
The VCD spectra of lanthanide chelates with two chiral ligands display conserved sequences of bands throughout the Ln series. Some compounds (Tm, Yb) feature increased bands and strongly improved signal-to-noise ratios, an effect we dub Lanthanide Induced VCD Enhancement (LIVE).
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2018
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.8b08218