| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A molecular dynamics study on sI hydrogen hydrate
|
Mondal, S.
|
|
2012
|
19 |
7 |
p. 2785-2790
|
artikel
|
| 2 |
An intermediate level of approximation for computing the dual descriptor
|
Martínez-Araya, Jorge Ignacio
|
|
2012
|
19 |
7 |
p. 2811-2820
|
artikel
|
| 3 |
Assessing modern GGA functionals for solids
|
Labat, Frédéric
|
|
2012
|
19 |
7 |
p. 2791-2796
|
artikel
|
| 4 |
Assessment of the photosensitization properties of cationic porphyrins in interaction with DNA nucleotide pairs
|
Cárdenas-Jirón, Gloria I.
|
|
2013
|
19 |
7 |
p. 2913-2924
|
artikel
|
| 5 |
Bis(heptalene) “submarine” metal dimer sandwich compounds (C12H10)2M2 (M = Ti, V, Cr, Mn, Fe, Co, Ni)
|
Li, Huidong
|
|
2012
|
19 |
7 |
p. 2723-2737
|
artikel
|
| 6 |
Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers
|
Riley, Kevin E.
|
|
2013
|
19 |
7 |
p. 2879-2883
|
artikel
|
| 7 |
Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs
|
Salazar-Salinas, Karim
|
|
2012
|
19 |
7 |
p. 2797-2810
|
artikel
|
| 8 |
Computational study on C−H…π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene
|
Dinadayalane, Tandabany C.
|
|
2012
|
19 |
7 |
p. 2855-2864
|
artikel
|
| 9 |
Description of local and global shape properties of protein helices
|
Guo, Zhanyong
|
|
2013
|
19 |
7 |
p. 2901-2911
|
artikel
|
| 10 |
ETS-NOCV description of σ-hole bonding
|
Dyduch, Karol
|
|
2012
|
19 |
7 |
p. 2747-2758
|
artikel
|
| 11 |
Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential
|
Martínez-Araya, Jorge Ignacio
|
|
2012
|
19 |
7 |
p. 2715-2722
|
artikel
|
| 12 |
Fine structure in the transition region: reaction force analyses of water-assisted proton transfers
|
Yepes, Diana
|
|
2012
|
19 |
7 |
p. 2689-2697
|
artikel
|
| 13 |
Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?
|
Deleuze, Michael S.
|
|
2012
|
19 |
7 |
p. 2699-2714
|
artikel
|
| 14 |
Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study
|
Cerón, María Luisa
|
|
2013
|
19 |
7 |
p. 2885-2891
|
artikel
|
| 15 |
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
|
Echegaray, Eleonora
|
|
2012
|
19 |
7 |
p. 2779-2783
|
artikel
|
| 16 |
Is hyper-hardness more chemically relevant than expected?
|
Morell, Christophe
|
|
2013
|
19 |
7 |
p. 2893-2900
|
artikel
|
| 17 |
Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH2
|
Montero-Campillo, M. Merced
|
|
2012
|
19 |
7 |
p. 2759-2766
|
artikel
|
| 18 |
On the exponential model for energy with respect to number of electrons
|
Fuentealba, Patricio
|
|
2012
|
19 |
7 |
p. 2849-2853
|
artikel
|
| 19 |
Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies
|
Molt, Robert W.
|
|
2012
|
19 |
7 |
p. 2821-2824
|
artikel
|
| 20 |
Relating normal vibrational modes to local vibrational modes: benzene and naphthalene
|
Zou, Wenli
|
|
2012
|
19 |
7 |
p. 2865-2877
|
artikel
|
| 21 |
Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons
|
Méndez-Hernández, Dalvin D.
|
|
2012
|
19 |
7 |
p. 2845-2848
|
artikel
|
| 22 |
Summer talks in Santiago III - the Politzer Conference
|
Toro-Labbé, Alejandro
|
|
2013
|
19 |
7 |
p. 2687
|
artikel
|
| 23 |
The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems
|
Murray, Jane S.
|
|
2012
|
19 |
7 |
p. 2825-2833
|
artikel
|
| 24 |
The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials
|
Ayers, Paul W.
|
|
2012
|
19 |
7 |
p. 2767-2771
|
artikel
|
| 25 |
Theoretical description of the magnetic properties of μ3-hydroxo bridged trinuclear copper(II) complexes
|
Cañon-Mancisidor, Walter
|
|
2012
|
19 |
7 |
p. 2835-2844
|
artikel
|
| 26 |
Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I)
|
Bundhun, Ashwini
|
|
2012
|
19 |
7 |
p. 2739-2746
|
artikel
|
| 27 |
Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory
|
Martínez de la Hoz, Julibeth M.
|
|
2012
|
19 |
7 |
p. 2773-2778
|
artikel
|
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