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Density functional theory
2
Electronic structure
Binding energy
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
Energy functions
1
Force field methods
1
Fragmentation channels
1
High degree of accuracy
1
Highest occupied molecular orbitals
1
Lowest un-occupied molecular orbitals
1
Molecular modeling
1
Molecular orbitals
1
Oxide clusters
1
Pharmaceutical compounds
1
Polarizabilities
1
Running parameters
1
Semi-empirical
1
Stable structures
1
Structural motifs
1
Structural optimization
1
Theoretical predictions
1
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2