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Density functional theory
3
Electronic structure
Approximation theory
1
Atoms
1
Binding energy
1
Calculations
1
Cluster structures
1
Crystal atomic structure
1
Crystal optimization
1
Crystal structure
1
Crystal structure prediction
1
Density functional
1
Design for testability
1
Dispersion-corrected density functional
1
Dissociation energies
1
Electronic structure theory
1
Electrostatics
1
Energy functions
1
Finite difference method
1
Finite difference pseudopotential
1
Force field methods
1
Fragmentation channels
1
Genetic algorithms
1
High degree of accuracy
1
Highest occupied molecular orbitals
1
Isomers
1
Local density approximation method
1
Lowest un-occupied molecular orbitals
1
Molecular dynamics
1
Molecular modeling
1
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3JOUR