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Molecular dynamics
9
Dynamical characteristics
4
Hydrogen bonds
4
Pore wall
4
Silica
4
Acetonitrile
3
DFT
3
DINAMICA MOLECULAR
3
Equimolar mixtures
3
Hydrogen
3
Hydrophobicity
3
MOLECULAR DYNAMICS
3
Molecular dynamics simulations
3
Nanopores
3
PROTON TRANSFER
3
QM-MM
3
REACTIVE SYSTEMS
3
SISTEMAS REACTIVOS
3
SOLVATACION
3
SOLVATION
3
Silanol groups
3
Silica pores
3
TRANSFERENCIA DE PROTON
3
Trimethylsilyl groups
3
Bulk-like
2
Carbon nanotubes
2
Dispersive forces
2
Dynamics
2
Functionalized silica
2
Hydrophilicity
2
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