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Basis sets
26
Density functional theory
12
Atoms
10
article
10
Magnetic Resonance Spectroscopy
8
Quantum Theory
8
nuclear magnetic resonance spectroscopy
8
quantum theory
8
Chemical shift
6
Continuum mechanics
6
Experimental data
6
Gaussians
6
Ground state
6
Hydrogen
6
Magnetic shielding
6
Periodic boundary conditions
6
Plane-wave basis set
6
Solvents
6
Wave functions
6
chemistry
6
A-density
4
Acid-base equilibria
4
Atomic coordinate
4
Atomic numbers
4
Bromine
4
Car-Parrinello molecular dynamics simulations
4
Car-Parrinello simulation
4
Chemical compounds
4
Chlorine
4
Computational costs
4
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1Materias: “...P spd basis set...”
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2Materias: “...P spd basis set...”
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3por Fernández, Francisco MarceloMaterias: “...Symmetry-adapted basis set...”
Publicado 2015
Aportado por: SEDICI (UNLP)Articulo -
4The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in waterPublicado 2018Materias: “...pcSseg-2 basis sets...”
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5The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in waterMaterias: “...pcSseg-2 basis sets...”
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6Publicado 2013Materias: “...basis sets...”
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7por San Fabián, J., García De La Vega, J.M., Suardíaz, R., Fernández-Oliva, M., Pérez, C., Crespo-Otero, R., Contreras, R.H.Materias: “...basis sets...”
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8Publicado 2005Materias: “...Gaussian basis sets...”
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9Materias: “...Optimization of molecular orbital basis sets...”
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10Materias: “...Optimization of molecular orbital basis sets...”
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11Materias: “...Gaussian basis sets...”
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12Publicado 2014Materias: “...Basis sets...”
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13Materias: “...Basis sets...”
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14por Lain, Luis, Torre, Alicia, Alcoba, Diego Ricardo, Oña, Ofelia Beatriz, Massaccesi, Gustavo E.Materias: “...Optimization of molecular orbital basis sets...”
Publicado 2015
Aportado por: SEDICI (UNLP)Articulo -
15
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16Materias: “...Basis sets...”
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17
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18Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered ringsPublicado 2002Materias: “...Basis set...”
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19Materias: “...Plane-wave basis set...”
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20Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered ringsMaterias: “...Basis set...”
JOUR