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Density functional theory
article
35
Adsorption
28
chemistry
26
density functional theory
26
chemical structure
22
priority journal
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Atoms
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Electronic structure
19
Probability density function
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Solvents
19
Models, Molecular
16
Molecular dynamics
15
Quantum Theory
15
Calculations
14
Conformations
14
Hydrogen bonds
14
hydrogen bond
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unclassified drug
14
Phase interfaces
13
Wetting
13
Complexation
12
Thermodynamics
12
Positive ions
11
quantum theory
11
Article
10
Crystal structure
10
Diffraction
10
Humans
10
Hydrogen Bonding
10
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10por Oña, Ofelia Beatriz, Bazterra, Víctor Eduardo, Caputo, María Cristina, Ferraro, Marta Beatriz, Facelli, Julio César
Publicado 2005 -
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14por Capece, Luciana, Martí, Marcelo Adrián, Crespo, Alejandro, Doctorovich, Fabio Ariel, Estrin, Dario Ariel
Publicado 2006 -
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