Molecular Dynamics Simulations and XAFS (MD-XAFS)
MD-XAFS (Molecular Dynamics X-ray Adsorption Fine Structure) makes the connection between simulation techniques that generate an ensemble of molecular configurations and the direct signal observed from X-ray measurement.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1349170
- Report Number(s):
- PNNL-SA-112385; KC0301050; KC0301050
- Resource Relation:
- Related Information: XAFS Techniques for Catalysts, Nanomaterials, and Surfaces, 251-270
- Country of Publication:
- United States
- Language:
- English
Similar Records
Probing the hydration structure of polarizable halides: a multi-edge XAFS and molecular dynamics study of the iodide anion.
Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-edge XAFS Multiple Scattering and Molecular Dynamics Simulations
Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation
Journal Article
·
Thu Oct 14 00:00:00 EDT 2010
· Journal of Physical Chemistry B, 114(40):12926-12937
·
OSTI ID:1349170
+3 more
Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-edge XAFS Multiple Scattering and Molecular Dynamics Simulations
Journal Article
·
Thu Dec 17 00:00:00 EST 2009
· Journal of Physical Chemistry A, 113(50):13976-13984
·
OSTI ID:1349170
+1 more
Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation
Journal Article
·
Mon Sep 23 00:00:00 EDT 2019
· Proceedings of the National Academy of Sciences of the United States of America
·
OSTI ID:1349170
+8 more