| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio quantum chemical study of electron transfer in carboranes
|
Pati, Ranjit
|
|
2005
|
406 |
4-6 |
p. 483-488
6 p.
|
artikel
|
| 2 |
Ab initio study of the water adsorption on hydroxylated graphite surfaces
|
Collignon, B.
|
|
2005
|
406 |
4-6 |
p. 430-435
6 p.
|
artikel
|
| 3 |
Accuracy and sensitivity of determining molecular orientation at interfaces using sum frequency generation vibrational spectroscopy
|
Gan, Wei
|
|
2005
|
406 |
4-6 |
p. 467-473
7 p.
|
artikel
|
| 4 |
Adiabatic corrections to the energies of 50 typical medium size molecules containing H atoms
|
Mohallem, José R.
|
|
2005
|
406 |
4-6 |
p. 371-374
4 p.
|
artikel
|
| 5 |
Air–liquid interface of ionic liquid+H2O binary system studied by surface tension measurement and sum-frequency generation spectroscopy
|
Sung, Jaeho
|
|
2005
|
406 |
4-6 |
p. 495-500
6 p.
|
artikel
|
| 6 |
An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity
|
Santos, Juan C.
|
|
2005
|
406 |
4-6 |
p. 393-397
5 p.
|
artikel
|
| 7 |
A new perspective on the mechanism of asymmetric amplification
|
Asakura, Kouichi
|
|
2005
|
406 |
4-6 |
p. 312-317
6 p.
|
artikel
|
| 8 |
Author Index
|
|
|
2005
|
406 |
4-6 |
p. 519-526
8 p.
|
artikel
|
| 9 |
Configuration interaction singles method with multilayer fragment molecular orbital scheme
|
Mochizuki, Yuji
|
|
2005
|
406 |
4-6 |
p. 283-288
6 p.
|
artikel
|
| 10 |
Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations
|
Zhang, Zhi-Jie
|
|
2005
|
406 |
4-6 |
p. 504-508
5 p.
|
artikel
|
| 11 |
Density functional study of the TiO2–dopamine complex
|
Vega-Arroyo, Manuel
|
|
2005
|
406 |
4-6 |
p. 306-311
6 p.
|
artikel
|
| 12 |
Dipolar field effects described by boson operators techniques: The case of intermolecular multiple-quantum coherences in liquids
|
Nosel, W.
|
|
2005
|
406 |
4-6 |
p. 452-456
5 p.
|
artikel
|
| 13 |
Editorial board
|
|
|
2005
|
406 |
4-6 |
p. CO2-
1 p.
|
artikel
|
| 14 |
π-electronic charge-transfer interactions in supramolecular complex formation between fullerenes and 5,10,15,20-tetrahexylporphyrin
|
Bhattacharya, Sumanta
|
|
2005
|
406 |
4-6 |
p. 509-518
10 p.
|
artikel
|
| 15 |
Electronic spectroscopy of anthracene molecules trapped in helium nanodroplets
|
Krasnokutski, Serge
|
|
2005
|
406 |
4-6 |
p. 386-392
7 p.
|
artikel
|
| 16 |
Electronic structure calculations of radical reactions for poly(methyl methacrylate) degradation
|
Conforti, Patrick F.
|
|
2005
|
406 |
4-6 |
p. 294-299
6 p.
|
artikel
|
| 17 |
Encapsulation of halide anions in perhydrogenated silicon fullerene: X−@Si20H20 (X=F, Cl, Br, I)
|
Pichierri, Fabio
|
|
2005
|
406 |
4-6 |
p. 341-344
4 p.
|
artikel
|
| 18 |
Entrance channel complexes of cationic aromatic SN2 reactions: IR spectra of fluorobenzene+–(H2O) n clusters
|
Lorenz, Ulrich
|
|
2005
|
406 |
4-6 |
p. 321-326
6 p.
|
artikel
|
| 19 |
Evidence for blueshift by weak exciton confinement and tuning of bandgap in superparamagnetic nanocomposites
|
Nair, Swapna S.
|
|
2005
|
406 |
4-6 |
p. 398-403
6 p.
|
artikel
|
| 20 |
Fate of several hydroxyalkyl isoprene radicals: Formation of hydroxycarbonyl compounds
|
Ramírez-Ramírez, Víctor M.
|
|
2005
|
406 |
4-6 |
p. 404-408
5 p.
|
artikel
|
| 21 |
Fractal dimension and photoluminescence of ZnO tetrapod nanowhiskers
|
Wu, Run
|
|
2005
|
406 |
4-6 |
p. 457-461
5 p.
|
artikel
|
| 22 |
Free energy and entropy calculations in the conformational equilibrium of 1,2-dichloroethane in water
|
Madurga, Sergio
|
|
2005
|
406 |
4-6 |
p. 409-414
6 p.
|
artikel
|
| 23 |
Hydrogen bond stabilization in Diels–Alder transition states: The cycloaddition of hydroxy-ortho-quinodimethane with fumaric acid and dimethylfumarate
|
Tamilmani, V.
|
|
2005
|
406 |
4-6 |
p. 355-359
5 p.
|
artikel
|
| 24 |
Hydroperoxy radical as hydrogen bond donor: NH3–HOO complex – ab initio and topological study
|
Bil, Andrzej
|
|
2005
|
406 |
4-6 |
p. 366-370
5 p.
|
artikel
|
| 25 |
Influence of extra-framework cations on the diffusion of alkanes in silicalite: Comparison between quasi-elastic neutron scattering and molecular simulations
|
Leroy, Frédéric
|
|
2005
|
406 |
4-6 |
p. 375-380
6 p.
|
artikel
|
| 26 |
Investigation of the CO+NO reaction over the Cu(001) surface
|
Godowski, P.J.
|
|
2005
|
406 |
4-6 |
p. 441-445
5 p.
|
artikel
|
| 27 |
Laser-based synthesis of core Ag-shell AgI nanoparticles
|
Tan, Hua
|
|
2005
|
406 |
4-6 |
p. 289-293
5 p.
|
artikel
|
| 28 |
Molecular dynamics study of the ionic conductivity of 1-n-butyl-3-methylimidazolium salts as ionic liquids
|
Lee, Sang Uck
|
|
2005
|
406 |
4-6 |
p. 332-340
9 p.
|
artikel
|
| 29 |
NH3(ν 2) inversion doubling and two-mode interaction of PH3(ν 4,ν 2) in V–V energy transfer with PH 2 ( X ˜ 2 B 1 ; v 2 ″ = 1 )
|
Nguyen Xuan, Chieu
|
|
2005
|
406 |
4-6 |
p. 415-419
5 p.
|
artikel
|
| 30 |
Optical spectra of quantum dots: A non-adiabatic approach
|
Cheche, T.O.
|
|
2005
|
406 |
4-6 |
p. 479-482
4 p.
|
artikel
|
| 31 |
Orientation of nitrous oxide on palladium(110) by STM
|
Watanabe, Kazuo
|
|
2005
|
406 |
4-6 |
p. 474-478
5 p.
|
artikel
|
| 32 |
Oriented silicon nanowires on silicon substrates from oxide-assisted growth and gold catalysts
|
Yao, Yuan
|
|
2005
|
406 |
4-6 |
p. 381-385
5 p.
|
artikel
|
| 33 |
Preferential formation of mixed dimers in aluminium containing porphyrin–phthalocyanine systems: A photophysical study
|
Pereira, Mário Rui
|
|
2005
|
406 |
4-6 |
p. 360-365
6 p.
|
artikel
|
| 34 |
Preparation and photophysical properties of nanostructured 9-cyanoanthracene
|
Pal, S.K.
|
|
2005
|
406 |
4-6 |
p. 420-424
5 p.
|
artikel
|
| 35 |
Self-assembled methanofullerene vesicles and their encapsulation of pyrene
|
Li, Junxin
|
|
2005
|
406 |
4-6 |
p. 425-429
5 p.
|
artikel
|
| 36 |
Spectroscopic properties of Pr3+: 1D2 → 1G4 transition in SiO2-based glasses
|
Choi, Yong Gyu
|
|
2005
|
406 |
4-6 |
p. 436-440
5 p.
|
artikel
|
| 37 |
The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations
|
Cabral, B.J. Costa
|
|
2005
|
406 |
4-6 |
p. 300-305
6 p.
|
artikel
|
| 38 |
The importance of tunneling effect to the decomposition of 2,2-dimethoxypropane and 2,2-diethoxypropane
|
Jiang, Hui
|
|
2005
|
406 |
4-6 |
p. 489-494
6 p.
|
artikel
|
| 39 |
The influence of the structure of the radical cation dimer pair of aromatic molecules on the principal values of a g-tensor: DFT predictions
|
Petrenko, Alexander
|
|
2005
|
406 |
4-6 |
p. 327-331
5 p.
|
artikel
|
| 40 |
The magnitude of pseudo-potential errors for density functional calculations
|
Janfelt, Christian
|
|
2005
|
406 |
4-6 |
p. 501-503
3 p.
|
artikel
|
| 41 |
The MP2 energy as a functional of the Hartree–Fock density matrix
|
Surján, Péter R.
|
|
2005
|
406 |
4-6 |
p. 318-320
3 p.
|
artikel
|
| 42 |
Theoretical study of the dehydrogenation reaction of ethane catalyzed by zeolites containing non-framework gallium species: The 3-step mechanism×the 1-step concerted mechanism
|
Pereira, Marcio Soares
|
|
2005
|
406 |
4-6 |
p. 446-451
6 p.
|
artikel
|
| 43 |
Theoretical study of the HCN–CH3 and HNC–CH3 radicals: Hydrogen and covalent bonding
|
Solimannejad, M.
|
|
2005
|
406 |
4-6 |
p. 351-354
4 p.
|
artikel
|
| 44 |
Three-photon absorption enhancement in symmetrical charge transfer pull–pull fluorene derivatives
|
Cohanoschi, Ion
|
|
2005
|
406 |
4-6 |
p. 462-466
5 p.
|
artikel
|
| 45 |
Time-resolved kinetic studies on quenching of HCCl ( A ˜ 1 A ″ ( 040 ) ) by alkane and alcohol molecules
|
Yang, Xueliang
|
|
2005
|
406 |
4-6 |
p. 345-350
6 p.
|
artikel
|
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