| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of O2 adsorption on periodic GaN (0001) and ( 0 0 0 1 ¯ ) surfaces
|
Hu, Chun-Li
|
|
2006
|
424 |
4-6 |
p. 273-278
6 p.
|
artikel
|
| 2 |
27Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of β-Ba3AlF9
|
Body, M.
|
|
2006
|
424 |
4-6 |
p. 321-326
6 p.
|
artikel
|
| 3 |
An experimental study on electronic excited states of O 2 -
|
Aravind, G.
|
|
2006
|
424 |
4-6 |
p. 252-256
5 p.
|
artikel
|
| 4 |
A unified formalism for many-body polarization and dispersion: The quantum Drude model applied to fluid xenon
|
Whitfield, Troy W.
|
|
2006
|
424 |
4-6 |
p. 409-413
5 p.
|
artikel
|
| 5 |
Author Index
|
|
|
2006
|
424 |
4-6 |
p. 458-465
8 p.
|
artikel
|
| 6 |
Blue and red shifts in F3C–H⋯B (B=FH, ClH, OH2, SH2 and Cl−) complexes predicted by a perturbative model
|
McDowell, Sean A.C.
|
|
2006
|
424 |
4-6 |
p. 239-242
4 p.
|
artikel
|
| 7 |
Clusters of the hydronium ion (H3O+) with H2, N2 and CO molecules
|
Mabourki, Ridha
|
|
2006
|
424 |
4-6 |
p. 257-263
7 p.
|
artikel
|
| 8 |
Comment on ‘Analysis of similarity/dissimilarity of DNA sequences based on a 3-D graphical representation’ [Chem. Phys. Lett., 411 (2005) 248]
|
Hu, Ji
|
|
2006
|
424 |
4-6 |
p. 453-455
3 p.
|
artikel
|
| 9 |
Contents
|
|
|
2006
|
424 |
4-6 |
p. iii-xiv
nvt p.
|
artikel
|
| 10 |
Diagonalization-free initial guess to SCF calculations for large molecules
|
Szekeres, Zsolt
|
|
2006
|
424 |
4-6 |
p. 420-424
5 p.
|
artikel
|
| 11 |
Direct fit of extended Hartree–Fock approximate correlation energy model to spectroscopic data
|
Varandas, A.J.C.
|
|
2006
|
424 |
4-6 |
p. 425-431
7 p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
2006
|
424 |
4-6 |
p. CO2-
1 p.
|
artikel
|
| 13 |
Encapsulation of 3-hydroxyflavone and fisetin in β-cyclodextrins: Excited state proton transfer fluorescence and molecular mechanics studies
|
Banerjee, Anwesha
|
|
2006
|
424 |
4-6 |
p. 379-386
8 p.
|
artikel
|
| 14 |
First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 →HF+CH3
|
Chu, Tianshu
|
|
2006
|
424 |
4-6 |
p. 243-246
4 p.
|
artikel
|
| 15 |
Fragmentation of hydrated thymine clusters in the gas phase by the interaction with UV photons
|
Kagawa, Takeshi
|
|
2006
|
424 |
4-6 |
p. 364-368
5 p.
|
artikel
|
| 16 |
Global optimization of proteins using a dynamical lattice model: Ground states and energy landscapes
|
Dressel, F.
|
|
2006
|
424 |
4-6 |
p. 369-373
5 p.
|
artikel
|
| 17 |
Homofugality: A new reactivity index describing the leaving group ability in homolytic substitution reactions
|
Guerra, Doris
|
|
2006
|
424 |
4-6 |
p. 437-442
6 p.
|
artikel
|
| 18 |
Impedance experimentation for an electrode interface in human fetal tissue: Novel pathological régime of anomalous diffusion
|
Ovadia, Marc
|
|
2006
|
424 |
4-6 |
p. 285-288
4 p.
|
artikel
|
| 19 |
Interaction of ICT receptor with serum albumins in aqueous buffer
|
Wu, Fang-Ying
|
|
2006
|
424 |
4-6 |
p. 387-393
7 p.
|
artikel
|
| 20 |
Kinetics of J-aggregation of a thiacarbocyanine dye in aqueous solution: Novel aggregate mediated by alcohols and metal ions
|
Chibisov, Alexander K.
|
|
2006
|
424 |
4-6 |
p. 307-311
5 p.
|
artikel
|
| 21 |
Luminescence properties of sol–gel derived spherical SiO2@Gd2(WO4)3:Eu3+ particles with core–shell structure
|
Jia, P.Y.
|
|
2006
|
424 |
4-6 |
p. 358-363
6 p.
|
artikel
|
| 22 |
Magnetic field effect on pyrene–DMA exciplex luminescence in non-aqueous AOT reverse micelle
|
Das, Doyel
|
|
2006
|
424 |
4-6 |
p. 300-306
7 p.
|
artikel
|
| 23 |
Molecular electronic properties and vibrational characteristics of PCCN…HX/DX (X=F, Cl, Br) inter-molecular complexes
|
Varadwaj, Pradeep R.
|
|
2006
|
424 |
4-6 |
p. 227-232
6 p.
|
artikel
|
| 24 |
Novel compounds with cobalt, copper, and nickel dimers sandwiched between benzene molecules: A DFT study
|
Zhou, Jia
|
|
2006
|
424 |
4-6 |
p. 247-251
5 p.
|
artikel
|
| 25 |
On the importance of configurational sampling in theoretical calculation of electronic properties of complex molecular systems: Acetone in water
|
D’Abramo, M.
|
|
2006
|
424 |
4-6 |
p. 289-294
6 p.
|
artikel
|
| 26 |
Ordered inclusion of endohedral fullerenes N@C60 and P@C60 in a crystalline matrix
|
Naydenov, B.
|
|
2006
|
424 |
4-6 |
p. 327-332
6 p.
|
artikel
|
| 27 |
Positron annihilation in the dense plasma-embedded Ps−
|
Kar, Sabyasachi
|
|
2006
|
424 |
4-6 |
p. 403-408
6 p.
|
artikel
|
| 28 |
Radiative and nonradiative processes of meridional and facial isomers of heteroleptic iridium-trischelete complexes
|
Karatsu, Takashi
|
|
2006
|
424 |
4-6 |
p. 353-357
5 p.
|
artikel
|
| 29 |
Rate constants of the gas-phase reactions of CH3OOH with O3 and NO x at 293K
|
Chen, Zhongming
|
|
2006
|
424 |
4-6 |
p. 233-238
6 p.
|
artikel
|
| 30 |
Re-entrant of normal dielectric permittivity–voltage hysteresis due to molecular relaxation in SmC∗ phase
|
Rahman, Muklesur
|
|
2006
|
424 |
4-6 |
p. 312-315
4 p.
|
artikel
|
| 31 |
Relaxation of silver ions in superionic borate glasses
|
Bhattacharya, S.
|
|
2006
|
424 |
4-6 |
p. 295-299
5 p.
|
artikel
|
| 32 |
Reply to comment on Chem. Phys. Lett. 411 (2005) 248
|
Yao, Yu-hua
|
|
2006
|
424 |
4-6 |
p. 456-457
2 p.
|
artikel
|
| 33 |
Solvation effect on resonance structure: Extracting valence bond-like character from molecular orbitals
|
Ikeda, Atsushi
|
|
2006
|
424 |
4-6 |
p. 449-452
4 p.
|
artikel
|
| 34 |
Solvent-enabled photodissociation of CO 2 - in water clusters
|
Habteyes, Terefe
|
|
2006
|
424 |
4-6 |
p. 268-272
5 p.
|
artikel
|
| 35 |
Structural and photoluminescent properties of ZnO hexagonal nanoprisms synthesized by microemulsion with polyvinyl pyrrolidone served as surfactant and passivant
|
Sui, Xiaomeng
|
|
2006
|
424 |
4-6 |
p. 340-344
5 p.
|
artikel
|
| 36 |
Synthesis and characterization of long strands of nitrogen-doped single-walled carbon nanotubes
|
Villalpando-Paez, F.
|
|
2006
|
424 |
4-6 |
p. 345-352
8 p.
|
artikel
|
| 37 |
The effect of breathing vibration on the charge carrier mobility of a guanine–cytosine base pair stack
|
Beleznay, F.B.
|
|
2006
|
424 |
4-6 |
p. 399-402
4 p.
|
artikel
|
| 38 |
The nature of singular coexistence-curve diameters of liquid–liquid phase equilibria
|
Cerdeiriña, Claudio A.
|
|
2006
|
424 |
4-6 |
p. 414-419
6 p.
|
artikel
|
| 39 |
Theoretical study on hula-twist motion of penta-2,4-dieniminium on the S1 surface under isolated condition by the complete active space self-consistent field theory
|
Sumita, Masato
|
|
2006
|
424 |
4-6 |
p. 374-378
5 p.
|
artikel
|
| 40 |
The relationship between the energy of activation for the proton-movement and the difference in proton affinities of bonded partners in double well hydrogen bonds
|
Lankau, Timm
|
|
2006
|
424 |
4-6 |
p. 264-267
4 p.
|
artikel
|
| 41 |
Transient stochastic bistable kinetics of gene transcription during the cellular growth
|
Zhdanov, Vladimir P.
|
|
2006
|
424 |
4-6 |
p. 394-398
5 p.
|
artikel
|
| 42 |
Turing pattern formation in coupled reaction-diffusion systems: Effects of sub-environment and external influence
|
Ji, Lin
|
|
2006
|
424 |
4-6 |
p. 432-436
5 p.
|
artikel
|
| 43 |
Two photoisomerization mechanisms of 4-amino-3-penten-2-one: Hydrogen-atom migration and internal rotation
|
Yaehata, Hiroshi
|
|
2006
|
424 |
4-6 |
p. 279-284
6 p.
|
artikel
|
| 44 |
Two-photon absorption of new multibranched chromophore with dibenzothiophene core
|
Wang, Xiaomei
|
|
2006
|
424 |
4-6 |
p. 333-339
7 p.
|
artikel
|
| 45 |
Ultralong single-crystal TiO2-B nanowires: Synthesis and electrochemical measurements
|
Wei, Mingdeng
|
|
2006
|
424 |
4-6 |
p. 316-320
5 p.
|
artikel
|
| 46 |
Wave packet dynamics with adaptive grids: The moving boundary truncation method
|
Pettey, Lucas R.
|
|
2006
|
424 |
4-6 |
p. 443-448
6 p.
|
artikel
|
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