| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio study of anisotropic and chemical surface modifications of β-SiC nanowires
|
Trejo, Alejandro
|
|
2012
|
19 |
5 |
p. 2043-2048
|
artikel
|
| 2 |
Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic molecules
|
Paschoal, Diego
|
|
2012
|
19 |
5 |
p. 2079-2090
|
artikel
|
| 3 |
CO2 adsorption on polar surfaces of ZnO
|
Farias, Sergio A. S.
|
|
2012
|
19 |
5 |
p. 2069-2078
|
artikel
|
| 4 |
Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations
|
Castro, Maria Eugenia
|
|
2012
|
19 |
5 |
p. 2015-2026
|
artikel
|
| 5 |
Computational study of Be2 using Piris natural orbital functionals
|
Matxain, Jon M.
|
|
2012
|
19 |
5 |
p. 1967-1972
|
artikel
|
| 6 |
Conformational analysis of lignin models: a chemometric approach
|
Castilho-Almeida, Eduardo W.
|
|
2012
|
19 |
5 |
p. 2149-2163
|
artikel
|
| 7 |
DFT and MP2 study of the interaction between corannulene and alkali cations
|
Rellán-Piñeiro, Marcos
|
|
2012
|
19 |
5 |
p. 2049-2055
|
artikel
|
| 8 |
Dissociation quenching using exceptional points
|
Lefebvre, R.
|
|
2012
|
19 |
5 |
p. 1959-1965
|
artikel
|
| 9 |
Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction
|
Rodríguez-Sanz, Ana A.
|
|
2012
|
19 |
5 |
p. 1985-1994
|
artikel
|
| 10 |
Ethylene dimerization catalyzed by mixed phosphine–iminophosphorane nickel(II) complexes: a DFT investigation
|
Tognetti, Vincent
|
|
2012
|
19 |
5 |
p. 2107-2118
|
artikel
|
| 11 |
Heavy periodane
|
Azpiroz, Jon M.
|
|
2012
|
19 |
5 |
p. 1953-1958
|
artikel
|
| 12 |
Investigation of the antioxidant properties of hyperjovinol A through its Cu(II) coordination ability
|
Mammino, Liliana
|
|
2012
|
19 |
5 |
p. 2127-2142
|
artikel
|
| 13 |
Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
|
Angelina, Emilio L.
|
|
2012
|
19 |
5 |
p. 2097-2106
|
artikel
|
| 14 |
Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis
|
Duarte, Darío J. R.
|
|
2012
|
19 |
5 |
p. 2035-2041
|
artikel
|
| 15 |
Role of gold in a complex cascade reaction involving two electrocyclization steps
|
Harrison, Jason G.
|
|
2012
|
19 |
5 |
p. 1981-1984
|
artikel
|
| 16 |
Simulation of laser radiation effects on low dimensionality structures
|
Ramírez, Iliana María
|
|
2012
|
19 |
5 |
p. 2091-2095
|
artikel
|
| 17 |
Stability and electronic properties of 3D covalent organic frameworks
|
Lukose, Binit
|
|
2012
|
19 |
5 |
p. 2143-2148
|
artikel
|
| 18 |
Structural characterization of the (MeSH)4 potential energy surface
|
Gómez, Sara
|
|
2013
|
19 |
5 |
p. 2173-2181
|
artikel
|
| 19 |
Structural elucidation of supramolecular alpha-cyclodextrin dimer/aliphatic monofunctional molecules complexes
|
Barrientos, L.
|
|
2012
|
19 |
5 |
p. 2119-2126
|
artikel
|
| 20 |
Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach
|
Silva, Maurício Chagas da
|
|
2012
|
19 |
5 |
p. 1995-2005
|
artikel
|
| 21 |
Theoretical study of the pH-dependent antioxidant properties of vitamin C
|
Mujika, Jon I.
|
|
2012
|
19 |
5 |
p. 1945-1952
|
artikel
|
| 22 |
Theoretical study on electronic spectra and interaction in [Au3]-L-[Au3] (L = C6F6,Ag+) complexes
|
Mendizabal, Fernando
|
|
2012
|
19 |
5 |
p. 1973-1979
|
artikel
|
| 23 |
Three–dimensional effective mass Schrödinger equation: harmonic and Morse-type potential solutions
|
Ovando, G.
|
|
2012
|
19 |
5 |
p. 2007-2014
|
artikel
|
| 24 |
Topological analysis of tetraphosphorus oxides (P4O6+n (n = 0–4))
|
Acelas, Nancy Y.
|
|
2012
|
19 |
5 |
p. 2057-2067
|
artikel
|
| 25 |
Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N2 calculated by several inner-shell multiconfigurational approaches
|
Moura, Carlos E. V. de
|
|
2012
|
19 |
5 |
p. 2027-2033
|
artikel
|
| 26 |
Why is quercetin a better antioxidant than taxifolin? Theoretical study of mechanisms involving activated forms
|
Osorio, Edison
|
|
2012
|
19 |
5 |
p. 2165-2172
|
artikel
|
| 27 |
XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011
|
Merino, Gabriel
|
|
2013
|
19 |
5 |
p. 1943
|
artikel
|
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