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Ab-initio crystal structure prediction. A case study: NaBH
4
Riccarda Caputo
*
,
Adem Tekin
*
Corresponding author for this work
Informatics Institute
Swiss Federal Institute of Technology Zurich
Research output
:
Contribution to journal
›
Article
›
peer-review
23
Citations (Scopus)
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4
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Keyphrases
NaBH4
100%
Ab Initio Crystal Structure Prediction
100%
High Energy
50%
Global Minimum
50%
Monoclinic
50%
Density Functional Calculations
50%
First-principles
50%
Local Minima
50%
Tetragonal
50%
Simulated Annealing
50%
Orthorhombic Structure
50%
Crystal Structure Prediction
50%
Structure Optimization
50%
Stable Structure
50%
Potential Energy Surface
50%
Ab Initio Methods
50%
Quantum Chemistry
50%
Ground State Structure
50%
Condensed Matter
50%
Cubic Structure
50%
Energy Stable
50%
Chemistry
Ground State
100%
Crystal Structure
100%
Structure Prediction
100%
Potential Energy Surface
50%
First Principle
50%
Pnma
50%
Quantum Chemistry
50%
P42/Nmc
50%
F43m
50%
Density Functional Theory
50%
Material Science
Crystal Structure
100%
Structure Prediction
100%
Density
50%
Simulated Annealing
50%
Surface Energy
50%
Food Science
Structure Prediction
100%