Ab Initio Modeling of Transport and Structure of Solid State Proton Conductors

2012 ◽  
pp. 241-294 ◽  
Author(s):  
Jeffrey K. Clark ◽  
Stephen J. Paddison
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Proton Conductors ◽  
Ab Initio Modeling

scholarly journals Applications of Ab Initio Modeling to Materials Science: Grain Boundary Cohesion and Solid State Diffusion

2004 ◽  
Author(s):  
GA Young ◽  
R Najafabadi ◽  
W Strohmayer ◽  
J Vollmer ◽  
C Thompson ◽  
...  
Keyword(s):  
Solid State ◽  
Grain Boundary ◽  
Ab Initio ◽  
Materials Science ◽  
Solid State Diffusion ◽  
Ab Initio Modeling ◽  
State Diffusion

Ab initio modeling of boron clustering in silicon

2000 ◽  
Vol 77 (13) ◽  
pp. 2018-2020 ◽  
Author(s):  
Xiang-Yang Liu ◽  
Wolfgang Windl ◽  
Michael P. Masquelier
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling

Measurement and ab initio modeling of the inelastic neutron scattering of solid N-methylformamide

1998 ◽  
Vol 108 (1) ◽  
pp. 351-358 ◽  
Author(s):  
Petr Bouř ◽  
Cheok N. Tam ◽  
Jana Sopková ◽  
Frans R. Trouw
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Ab Initio Modeling

Ab initio modeling of electrochemical interfaces and determination of electrode potentials

2021 ◽  
pp. 173-200
Author(s):  
Jia‐Bo Le ◽  
Xiao‐Hui Yang ◽  
Yong‐Bing Zhuang ◽  
Feng Wang ◽  
Jun Cheng
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling ◽  
Electrode Potentials ◽  
Electrochemical Interfaces

Ab Initio Modeling of Near-Edge EELS Spectra for Chemisorbed Molecules

2021 ◽  
Author(s):  
Haili Jia ◽  
Canhui Wang ◽  
Chao Wang ◽  
Paulette Clancy
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling
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