| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A 3D-analysis of the Cl−–benzene dimer solvation by Ar atoms
|
Huarte-Larrañaga, F.
|
|
2010
|
128 |
4-6 |
p. 757-767
|
artikel
|
| 2 |
A density functional theory study of the manganese-phthalocyanine
|
Stradi, Daniele
|
|
2010
|
128 |
4-6 |
p. 497-503
|
artikel
|
| 3 |
A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst
|
García-Mota, M.
|
|
2010
|
128 |
4-6 |
p. 663-673
|
artikel
|
| 4 |
A molecular mechanism for direct generation of nitric oxide, peroxynitrite and superoxide in the reaction of nitroglycerin with a cysteil-cysteine derivative
|
Soto, Juan
|
|
2010
|
128 |
4-6 |
p. 593-599
|
artikel
|
| 5 |
An ab initio study of the proton transfer and tautomerization processes in hydroxycarbene
|
Alkorta, Ibon
|
|
2010
|
128 |
4-6 |
p. 563-567
|
artikel
|
| 6 |
Analysis of the magnetic coupling in nitroxide organic biradicals
|
Calzado, Carmen J.
|
|
2010
|
128 |
4-6 |
p. 505-519
|
artikel
|
| 7 |
An efficient implementation of a QM–MM method in SIESTA
|
Sanz-Navarro, Carlos F.
|
|
2010
|
128 |
4-6 |
p. 825-833
|
artikel
|
| 8 |
Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character
|
Feixas, Ferran
|
|
2010
|
128 |
4-6 |
p. 419-431
|
artikel
|
| 9 |
Assisted intramolecular proton transfer in (uracil)2Ca2+ complexes
|
Eizaguirre, Ane
|
|
2010
|
128 |
4-6 |
p. 457-464
|
artikel
|
| 10 |
A study of the relationships between unpaired electron density, spin-density and cumulant matrices
|
Lain, Luis
|
|
2010
|
128 |
4-6 |
p. 405-410
|
artikel
|
| 11 |
A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene
|
Ramírez-Anguita, Juan Manuel
|
|
2010
|
128 |
4-6 |
p. 569-577
|
artikel
|
| 12 |
Causes of energy destabilization in carbon nanotubes with topological defects
|
Martín-Martínez, Francisco J.
|
|
2010
|
128 |
4-6 |
p. 445-456
|
artikel
|
| 13 |
Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexes
|
Melchior, Andrea
|
|
2010
|
128 |
4-6 |
p. 627-638
|
artikel
|
| 14 |
Computational evaluation of pKa for oxygenated side chain containing amino acids interacting with Aluminum
|
Mujika, J. I.
|
|
2010
|
128 |
4-6 |
p. 477-484
|
artikel
|
| 15 |
Current trends in the computational modelling of polyoxometalates
|
López, Xavier
|
|
2010
|
128 |
4-6 |
p. 393-404
|
artikel
|
| 16 |
DFT and kinetics study of O/O2 mixtures reacting over a graphite (0001) basal surface
|
Morón, Víctor
|
|
2010
|
128 |
4-6 |
p. 683-694
|
artikel
|
| 17 |
Diffusion in macromolecular crowded media: Monte Carlo simulation of obstructed diffusion vs. FRAP experiments
|
Vilaseca, Eudald
|
|
2010
|
128 |
4-6 |
p. 795-805
|
artikel
|
| 18 |
Electron delocalization and bond formation under the ELF framework
|
Contreras-García, J.
|
|
2010
|
128 |
4-6 |
p. 411-418
|
artikel
|
| 19 |
Functionalized pentacenes: a combined theoretical, Raman and UV–Vis spectroscopic study
|
Aragó, Juan
|
|
2010
|
128 |
4-6 |
p. 521-530
|
artikel
|
| 20 |
Generalized electron number distribution functions: real space versus orbital space descriptions
|
Francisco, E.
|
|
2010
|
128 |
4-6 |
p. 433-444
|
artikel
|
| 21 |
Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study
|
Baranowska, Angelika
|
|
2010
|
128 |
4-6 |
p. 555-561
|
artikel
|
| 22 |
Influence of the sodium and calcium non-framework cations on the adsorption of hexane isomers in zeolite BEA
|
García-Pérez, Elena
|
|
2010
|
128 |
4-6 |
p. 695-703
|
artikel
|
| 23 |
Kinetics and dynamics study of the H + CCl4 → HCl(v′, j′) + CCl3 reaction
|
Espinosa-García, J.
|
|
2010
|
128 |
4-6 |
p. 743-755
|
artikel
|
| 24 |
Molecular mechanism of chorismate mutase activity of promiscuos MbtI
|
Ferrer, Silvia
|
|
2010
|
128 |
4-6 |
p. 601-607
|
artikel
|
| 25 |
Molecular structure of cyanidin metal complexes: Al(III) versus Mg(II)
|
Estévez, Laura
|
|
2010
|
128 |
4-6 |
p. 485-495
|
artikel
|
| 26 |
On the anomaly of the quasiclassical product distributions of the $$\hbox{OH} +\hbox{CO} \rightarrow\hbox{H} +\hbox{CO}_2$$ reaction
|
Garcia, E.
|
|
2010
|
128 |
4-6 |
p. 727-734
|
artikel
|
| 27 |
On the mechanism of the N-glycosydic bond hydrolysis of 2′-deoxyguanosine: insights from first principles calculations
|
Rios-Font, R.
|
|
2010
|
128 |
4-6 |
p. 619-626
|
artikel
|
| 28 |
On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers
|
González-Ramírez, Israel
|
|
2010
|
128 |
4-6 |
p. 705-711
|
artikel
|
| 29 |
Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation
|
Roldán, Alberto
|
|
2010
|
128 |
4-6 |
p. 675-681
|
artikel
|
| 30 |
Performance of density functional theory on homogeneous gold catalysis
|
Faza, Olalla Nieto
|
|
2010
|
128 |
4-6 |
p. 647-661
|
artikel
|
| 31 |
Predicting binding energies of CDK6 inhibitors in the hit-to-lead process
|
Delgado-Soler, Laura
|
|
2010
|
128 |
4-6 |
p. 807-823
|
artikel
|
| 32 |
Probing vibrational wave packets in molecular excited states
|
González-Castrillo, Alberto
|
|
2010
|
128 |
4-6 |
p. 735-742
|
artikel
|
| 33 |
Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)–peptide complexes
|
Tílvez, Elkin
|
|
2010
|
128 |
4-6 |
p. 465-475
|
artikel
|
| 34 |
Study of the interaction between aniline and CH3CN, CH3Cl and CH3F
|
Cabaleiro-Lago, Enrique M.
|
|
2010
|
128 |
4-6 |
p. 531-539
|
artikel
|
| 35 |
The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
|
Besora, Maria
|
|
2010
|
128 |
4-6 |
p. 639-646
|
artikel
|
| 36 |
Theoretical and computational chemistry in Spain
|
Sodupe, Mariona
|
|
2011
|
128 |
4-6 |
p. 389-391
|
artikel
|
| 37 |
Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons
|
Osuna, Reyes Malavé
|
|
2010
|
128 |
4-6 |
p. 541-553
|
artikel
|
| 38 |
Theoretical study of the C–F bond activation in methyl fluoride by alkaline-earth metal monocations
|
Varela-Álvarez, Adrián
|
|
2010
|
128 |
4-6 |
p. 609-618
|
artikel
|
| 39 |
Theoretical study of the role of solvent Stark effect in electron transitions
|
Martín, M. Elena
|
|
2010
|
128 |
4-6 |
p. 783-793
|
artikel
|
| 40 |
The reaction between HO and (H2O)n (n = 1, 3) clusters: reaction mechanisms and tunneling effects
|
Gonzalez, Javier
|
|
2010
|
128 |
4-6 |
p. 579-592
|
artikel
|
| 41 |
Understanding the differences in photochemical properties of substituted aminopyrimidines
|
Segado, Mireia
|
|
2010
|
128 |
4-6 |
p. 713-725
|
artikel
|
| 42 |
Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes
|
Kalstein, Adrián
|
|
2010
|
128 |
4-6 |
p. 769-782
|
artikel
|
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