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Density functional theory
Electronic structure
Electronic structure calculations
6
Molecular dynamics
6
Molecular orbitals
6
A-density
4
Absorption spectroscopy
4
Acid-base equilibria
4
Atomic coordinate
4
Atoms
4
Car-Parrinello molecular dynamics simulations
4
Car-Parrinello simulation
4
Computational costs
4
Constant of motion
4
Continuum mechanics
4
Continuum model
4
Continuum solvents
4
Covalently bonded
4
Dielectric functions
4
Dielectric medium
4
Dynamics
4
Electronic density
4
Experimental research
4
First-principles
4
Interfacial region
4
Kohn-Sham potential
4
Liquids
4
Molecular dynamics simulations
4
Molecular mechanism
4
Multigrid methods
4
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1por Jiang, Peng, Prendergast, David, Borondics, Ferenc, Porsgaard, Soeren, Giovanetti, Lisandro José, Pach, Elzbieta, Newberg, John, Bluhm, Hendrik, Besenbacher, Flemming, Salmeron, Miquel
Publicado 2013Aportado por: SEDICI (UNLP)Articulo -
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20JOUR