XAFS Debye-Waller factors for Zn metalloproteins
نویسندگان
چکیده
منابع مشابه
Single and multiple scattering XAFS Debye-Waller factors for crystalline materials using periodic Density Functional Theory
We present an accurate and efficient technique for calculating thermal X-ray absorption fine structure (XAFS) Debye-Waller factors (DWFs) applicable to crystalline materials. Using Density Functional Theory on a 3 3 3 × × supercell pattern of MnO structure, under the nonlocal hybrid B3LYP functional paired with Gaussian local basis sets, we obtain the normal mode eigenfrequencies and eigenvecto...
متن کاملAb Initio Calculation of XAFS Debye-Waller Factors for Crystalline Materials
A direct an accurate technique for calculating the thermal X-ray absorption fine structure (XAFS) DebyeWaller factors (DWF) for materials of crystalline structure is presented. Using the Density Functional Theory (DFT) under the hybrid X3LYP functional, a library of MnO spin–optimized clusters are built and their phonon spectrum properties are calculated; these properties in the form of normal ...
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We present an efficient and accurate method for directly calculating single and multiple scattering X-ray absorption fine structure (XAFS) thermal Debye-Waller factors for Fe –porphiryn complexes. The number of multiple scattering Debye-Waller factors on metal porphyrin centers exceeds the number of available parameters that XAFS experimental data can support during fitting with simulated spect...
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We consider atom-surface scattering at low surface temperature, fixed incident energy and fixed interaction potential. We examine the limit as the mass m of the incident particle -oc, and thus its de Broglie wavelength --* 0. We show that in this "classical" limit, the Debye-Waller factor (a quantum effect) for the strictly elastic scattering amplitude tends to a finite limit. We propose scatte...
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The paper reviews the applicability of Debye-Waller factors and of Lamb factors to the non-resonant and resonant elastic scattering of X-rays, gamma-rays and thermal neutrons, emphasizing temporal aspects in the interactions. The influence of static disorder upon elastic scattering, in particular upon resonance scattering, is likewise treated. The scattering of X-rays, y-rays and thermal neutro...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2004
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.70.195114