Molecular Dynamics Simulations and XAFS (MD-XAFS)
Authors:
- 20 October 2016
- book chapter
- Published by Springer Nature
- p. 251-270
Abstract
No abstract availableKeywords
This publication has 38 references indexed in Scilit:
- Parameter-free calculations of X-ray spectra with FEFF9Physical Chemistry Chemical Physics, 2010
- Ab initio theory and calculations of X-ray spectraComptes Rendus. Physique, 2008
- Copper(I) and Copper(II) Coordination Structure under Hydrothermal Conditions at 325 °C: An X-ray Absorption Fine Structure and Molecular Dynamics StudyThe Journal of Physical Chemistry A, 2000
- Theoretical approaches to x-ray absorption fine structureReviews of Modern Physics, 2000
- A Transition in the Ni2+Complex Structure from Six- to Four-Coordinate upon Formation of Ion Pair Species in Supercritical Water: An X-ray Absorption Fine Structure, Near-Infrared, and Molecular Dynamics StudyThe Journal of Physical Chemistry A, 1999
- XAFS Debye–Waller factors in aqueous Cr+3 from molecular dynamicsJournal of Synchrotron Radiation, 1999
- The ion pairing and hydration structure of Ni2+ in supercritical water at 425 °C determined by x-ray absorption fine structure and molecular dynamics studiesThe Journal of Chemical Physics, 1998
- Hydration of Bromide Ion in Supercritical Water: An X-ray Absorption Fine Structure and Molecular Dynamics StudyThe Journal of Physical Chemistry A, 1997
- Prediction of extended x-ray-absorption fine-structure spectra from molecular interaction models:(100) interfacePhysical Review B, 1997
- Direct Modeling of EXAFS Spectra from Molecular Dynamics SimulationsThe Journal of Physical Chemistry, 1996