Materias dentro de su búsqueda.
Materias dentro de su búsqueda.
Calculations
Density functional theory
2
First-principles calculation
2
Ab initio methodology
1
Adsorption
1
Adsorption energies
1
Aqueous solutions
1
B3LYP
1
Biased sampling
1
Bins
1
Carbon nanotubes
1
Characteristic length
1
Continuum solvation models
1
Current voltage characteristics
1
Current voltage curve
1
DFT
1
Dissociation
1
Dissociation constant
1
Dynamics
1
Electron transport properties
1
Electronic density of states
1
Electronic structure
1
Energy gap
1
Equations of motion
1
Equilibrium constants
1
Formates
1
Formic acid
1
Free energy
1
Gasphase
1
Gaussian basis functions
1
-
1
-
2
-
3
-
4