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Density functional theory
Calculations
14
article
14
Solvents
12
Electronic structure
11
Models, Molecular
10
calculation
10
chemistry
10
Conformations
8
Hydrogen bonds
8
Molecular dynamics
8
X ray diffraction
8
chemical structure
8
Adsorption
6
Atoms
6
Continuum mechanics
6
DFT calculation
6
Dynamics
6
Electronic structure calculations
6
Genetic algorithms
6
Liquids
6
Nuclear magnetic resonance spectroscopy
6
Oxygen
6
Periodic boundary conditions
6
Phase interfaces
6
Quantum Theory
6
Solid-liquid interfaces
6
Thermodynamics
6
TiO
6
Titanium dioxide
6
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1Materias: “...Quantum calculation...”
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2Materias: “...Quantum calculation...”
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4
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5Materias: “...Energy calculation...”
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6Materias: “...Energy calculation...”
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7Materias: “...Calculations...”
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8Materias: “...Calculations...”
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9por Di Salvo, Florencia, Crespo, Alejandro, Estrin, Dario Ariel, Doctorovich, Fabio ArielMaterias: “...calculation...”
Publicado 2002
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10Materias: “...calculation...”
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11Publicado 2018Materias: “...Theoretical calculations...”
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12Materias: “...Theoretical calculations...”
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13Materias: “...Energy calculation...”
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14Materias: “...Energy calculation...”
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15Publicado 2015Materias: “...DFT calculation...”
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16por Ebrahimipour, S.Y., Sheikhshoaie, I., Mohamadi, M., Suarez, S., Baggio, R., Khaleghi, M., Torkzadeh-Mahani, M., Mostafavi, A.Materias: “...DFT calculation...”
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17por Jiang, Peng, Prendergast, David, Borondics, Ferenc, Porsgaard, Soeren, Giovanetti, Lisandro José, Pach, Elzbieta, Newberg, John, Bluhm, Hendrik, Besenbacher, Flemming, Salmeron, MiquelMaterias: “...Ab initio calculations...”
Publicado 2013
Aportado por: SEDICI (UNLP)Articulo -
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20Publicado 2014Materias: “...DFT calculations...”