Literature DB >> 21817423

Core-level spectroscopy calculation and the plane wave pseudopotential method.

Shang-Peng Gao1, Chris J Pickard, Alexander Perlov, Victor Milman.   

Abstract

A plane wave based method for the calculation of core-level spectra is presented. We provide details of the implementation of the method in the pseudopotential density functional code CASTEP, including technical issues concerning the calculations, and discuss the applicability and accuracy of the method. A number of examples are provided for comparing the results to both experiment and other density functional theory techniques.

Year:  2009        PMID： 21817423     DOI： 10.1088/0953-8984/21/10/104203

Source DB:  PubMed          Journal:  J Phys Condens Matter        ISSN： 0953-8984            Impact factor:   2.333


  4 in total

1.  Simulated carbon K edge spectral database of organic molecules.

Authors:  Kiyou Shibata; Kakeru Kikumasa; Shin Kiyohara; Teruyasu Mizoguchi
Journal:  Sci Data       Date:  2022-05-16       Impact factor: 8.501

2.  Citrate bridges between mineral platelets in bone.

Authors:  Erika Davies; Karin H Müller; Wai Ching Wong; Chris J Pickard; David G Reid; Jeremy N Skepper; Melinda J Duer
Journal:  Proc Natl Acad Sci U S A       Date:  2014-03-24       Impact factor: 11.205

3.  Enantiotropy of Simvastatin as a Result of Weakened Interactions in the Crystal Lattice: Entropy-Driven Double Transitions and the Transient Modulated Phase as Seen by Solid-State NMR Spectroscopy.

Authors:  Jiri Brus; Jiri Czernek; Martina Urbanova; Ctirad Červinka
Journal:  Molecules       Date:  2022-01-20       Impact factor: 4.411

4.  Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments.

Authors:  Jiří Czernek; Jiří Brus
Journal:  Int J Mol Sci       Date:  2020-10-24       Impact factor: 5.923
  4 in total

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