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Density functional theory
201
density functional theory
77
article
76
chemical structure
34
chemistry
32
Adsorption
31
priority journal
30
unclassified drug
30
Probability density function
26
Electronic structure
24
Atoms
20
Models, Molecular
20
Solvents
20
calculation
20
Molecular dynamics
19
Quantum Theory
18
controlled study
18
hydrogen bond
18
nitric oxide
18
Phase interfaces
16
Química
16
Thermodynamics
16
oxygen
16
quantum mechanics
16
Article
14
Calculations
14
Computer Simulation
14
Conformations
14
Heme
14
Hydrogen bonds
14
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1Publicado 2014Materias: “...Density functional theory...”
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2Materias: “...Density functional theory...”
JOUR -
3por Robledo, C.B., Otero, Manuel, Luque, Guillermina L., Cámara, Osvaldo R., Barraco, Daniel Eugenio, Rojas, Mariana I., Leiva, Ezequiel Pedro MarcosMaterias: “...Density functional theory...”
Publicado 2022
Aportado por: Repositorio Digital Universitario (UNC)article -
4por Polcowñuk Iriarte, Iván AitorMaterias: “...Density Functional Theory...”
Publicado 2023
Aportado por: SEDICI (UNLP)Tesis Tesis de grado -
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6por Bozzolo, G., Vary, James P., Canosa, Norma Beatriz, Nuñez, J., Plastino, Ángel LuisMaterias: “...Nuclear Density Functional Theory and extensions...”
Publicado 1985
Aportado por: SEDICI (UNLP)Articulo -
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9Materias: “...Density-functional theory calculations...”
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10Materias: “...Density-functional theory calculations...”
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11por Álvarez, Rosa M. S., Della Védova, Carlos Omar, Mack, Hans-Georg, Farías, Ricardo N., Hildebrandt, PeterMaterias: “...Density functional theory...”
Publicado 2002
Aportado por: SEDICI (UNLP)Articulo -
12por Franca, Carlos Alberto, Etcheverry, Susana Beatriz, Pis Diez, Reinaldo, Williams, Patricia Ana MaríaMaterias: “...density functional theory...”
Publicado 2009
Aportado por: SEDICI (UNLP)Articulo -
13por Ranea, Víctor AlejandroMaterias: “...Density functional theory...”
Publicado 2012
Aportado por: SEDICI (UNLP)Articulo -
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16Publicado 2015Materias: “...Density functional theory...”
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17Materias: “...Density functional theory...”
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18por Illicachi, Luis Alberto, Montalvo-Acosta, Joel José, Insuasty, Alberto, Quiroga, Jairo, Abonia, Rodrigo, Sortino, Maximiliano, Zacchino, Susana, Insuasty, BraulioMaterias: “...Density Functional Theory Calculations...”
Publicado 2020
article artículo publishedVersion -
19Materias: “...Density Functional Theory Calculations...”
article artículo publishedVersion -
20por Cobos, Carlos JorgeMaterias: “...Density Functional Theory...”
Publicado 2008
Aportado por: SEDICI (UNLP)Articulo