scholarly journals Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

2010 ◽  
Vol 20 (2) ◽  
pp. 266-270 ◽  
Author(s):  
Alexander Chroneos ◽  
David Parfitt ◽  
John A. Kilner ◽  
Robin W. Grimes
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Diffusion ◽  
Molecular Dynamics Calculations

Oxygen diffusion in yttria stabilised zirconia—experimental results and molecular dynamics calculations

2003 ◽  
Vol 5 (11) ◽  
pp. 2219-2224 ◽  
Author(s):  
Martin Kilo ◽  
Christos Argirusis ◽  
Günter Borchardt ◽  
Robert A. Jackson
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Diffusion ◽  
Experimental Results ◽  
Molecular Dynamics Calculations

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Conformation of deltorphin-II in membrane environment studied by two-dimensional NMR spectroscopy and molecular dynamics calculations

1993 ◽  
Vol 212 (1) ◽  
pp. 185-191 ◽  
Author(s):  
Yasunori OHNO ◽  
Motozumi SEGAWA ◽  
Hirofumi OHISHI ◽  
Mitsunobu DOI ◽  
Kunihiro KITAMURA ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Two Dimensional ◽  
Molecular Dynamics Calculations ◽  
Deltorphin Ii
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