| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols
|
Vansteenkiste, P.
|
|
2006
|
328 |
1-3 |
p. 251-258
8 p.
|
artikel
|
| 2 |
Ab initio study of Xe n I− (n =1–6) clusters
|
Li, Xinying
|
|
2006
|
328 |
1-3 |
p. 64-68
5 p.
|
artikel
|
| 3 |
A density functional study on iodine dioxide–water complexes
|
Wang, Weigang
|
|
2006
|
328 |
1-3 |
p. 165-172
8 p.
|
artikel
|
| 4 |
A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations
|
Nakagaki, Masayuki
|
|
2006
|
328 |
1-3 |
p. 190-196
7 p.
|
artikel
|
| 5 |
Amphiphilic aggregation in hydrogen bonding liquids: Dynamic and equilibrium properties
|
Girardi, M.
|
|
2006
|
328 |
1-3 |
p. 139-146
8 p.
|
artikel
|
| 6 |
A new algorithm for rigid body molecular dynamics
|
Neto, Natale
|
|
2006
|
328 |
1-3 |
p. 259-268
10 p.
|
artikel
|
| 7 |
A theoretical study on the dissociation of Cl2 on MgO(001) surface: Prompted by silver atoms supported on surface
|
Li, Yi
|
|
2006
|
328 |
1-3 |
p. 236-242
7 p.
|
artikel
|
| 8 |
A thermodynamic study of the amphiphilic phenothiazine drug thioridazine hydrochloride in water/ethanol solvent
|
Cheema, Mohammad Arif
|
|
2006
|
328 |
1-3 |
p. 243-250
8 p.
|
artikel
|
| 9 |
Calculation of transient CIDEP spectra of spin-correlated radical pairs in nanotubes
|
Lukzen, N.N.
|
|
2006
|
328 |
1-3 |
p. 75-84
10 p.
|
artikel
|
| 10 |
CASPT2 study on electronic states of the C6H5Cl+ ion
|
Yu, Shu-Yuan
|
|
2006
|
328 |
1-3 |
p. 291-298
8 p.
|
artikel
|
| 11 |
CO adsorption on CeO2(110) using hybrid-DFT embedded-cluster calculations
|
Herschend, Björn
|
|
2006
|
328 |
1-3 |
p. 345-353
9 p.
|
artikel
|
| 12 |
Computational studies of one-electron properties of lithium hydride in confinement
|
Lo, J.M.H.
|
|
2006
|
328 |
1-3 |
p. 132-138
7 p.
|
artikel
|
| 13 |
Concerted transfer and transfer direction of three protons in the protonated amino-acid dimers
|
Ai, Hongqi
|
|
2006
|
328 |
1-3 |
p. 197-204
8 p.
|
artikel
|
| 14 |
Configuration interaction oscillator strengths of the H2O molecule: Transitions from the ground to the B ∼ 1 A 1 , C ∼ 1 B 1 , D ∼ 1 A 1 , and 11B2 excited states
|
Borges Jr., Itamar
|
|
2006
|
328 |
1-3 |
p. 284-290
7 p.
|
artikel
|
| 15 |
Conformational equilibria in EE-1,3-di-(3′-thienylethenyl)benzene: One-way adiabatic interconversion of rotamers in S1 and their excited state properties
|
Bartocci, G.
|
|
2006
|
328 |
1-3 |
p. 275-283
9 p.
|
artikel
|
| 16 |
Conformational topology of ribose: A computational study
|
Jalbout, Abraham F.
|
|
2006
|
328 |
1-3 |
p. 1-7
7 p.
|
artikel
|
| 17 |
Density functional study on the ClCO+NO2 reaction
|
Lesar, A.
|
|
2006
|
328 |
1-3 |
p. 363-370
8 p.
|
artikel
|
| 18 |
Dynamics of Rb+–benzene and Rb+–benzene–Ar n (n ⩽3) clusters
|
Albertí, M.
|
|
2006
|
328 |
1-3 |
p. 221-228
8 p.
|
artikel
|
| 19 |
Dynamics of secondary and tertiary structure relaxation of a cyclic penta-peptide: Time-resolved FTIR studies
|
Makarov, Vladimir I.
|
|
2006
|
328 |
1-3 |
p. 111-118
8 p.
|
artikel
|
| 20 |
Electrochemical characteristics of copolymers electrochemically synthesized from N-methylpyrrole and 3,4-ethylenedioxythiophene on steel electrodes: Comparison with homopolymers
|
Oliver, Ramón
|
|
2006
|
328 |
1-3 |
p. 299-306
8 p.
|
artikel
|
| 21 |
Electronic structure of hexafluorobenzene by high-resolution vacuum ultraviolet photo-absorption and He(I) photoelectron spectroscopy
|
Motch, C.
|
|
2006
|
328 |
1-3 |
p. 183-189
7 p.
|
artikel
|
| 22 |
Experimental Q-dependence of the rotational J =0-to-1 transition of molecular hydrogen adsorbed in single-wall carbon nanotube bundles
|
Georgiev, P.A.
|
|
2006
|
328 |
1-3 |
p. 318-323
6 p.
|
artikel
|
| 23 |
Growth kinetics of tin oxide nanocrystals in colloidal suspensions under hydrothermal conditions
|
Lee, Eduardo J.H.
|
|
2006
|
328 |
1-3 |
p. 229-235
7 p.
|
artikel
|
| 24 |
Harmonic vibrational blue shifts in FXeH…Y complexes (Y=N2, CO, BF and HF) predicted by a perturbative model
|
McDowell, Sean A.C.
|
|
2006
|
328 |
1-3 |
p. 69-74
6 p.
|
artikel
|
| 25 |
IFC
|
|
|
2006
|
328 |
1-3 |
p. CO2-
1 p.
|
artikel
|
| 26 |
Interaction of a supersonic NO beam with static and resonant RF fields: Simple theoretical model to account for molecular interferences
|
Ureña, A. González
|
|
2006
|
328 |
1-3 |
p. 156-164
9 p.
|
artikel
|
| 27 |
Kinetic control of the current through a single molecule
|
Petrov, E.G.
|
|
2006
|
328 |
1-3 |
p. 173-182
10 p.
|
artikel
|
| 28 |
Linear and nonlinear electric properties and their dependence on the conformation and intramolecular H-bonding: A model study
|
Avramopoulos, Aggelos
|
|
2006
|
328 |
1-3 |
p. 33-44
12 p.
|
artikel
|
| 29 |
Molecular dynamics study on the vibrational energy relaxation of O–D stretch of HOD in liquid H2O
|
Tian, Guocai
|
|
2006
|
328 |
1-3 |
p. 216-220
5 p.
|
artikel
|
| 30 |
Molecular modeling of the kinetic isotope effect on the intramolecular hydrogen atom transfer in triplet 6,9-dimethylbenzosuberone
|
Casadesús, Ricard
|
|
2006
|
328 |
1-3 |
p. 410-420
11 p.
|
artikel
|
| 31 |
Observation of a persistent infrared absorption following two photon ionization of liquid water
|
Birkedal, Victoria
|
|
2006
|
328 |
1-3 |
p. 119-124
6 p.
|
artikel
|
| 32 |
On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide
|
Seibt, J.
|
|
2006
|
328 |
1-3 |
p. 354-362
9 p.
|
artikel
|
| 33 |
Photochromism and polarization spectroscopy of p-methyl(thiobenzoyl)acetone
|
Gorski, Alexander
|
|
2006
|
328 |
1-3 |
p. 205-215
11 p.
|
artikel
|
| 34 |
Photoemission studies of gold clusters thermally evaporated on multiwall carbon nanotubes
|
Bittencourt, C.
|
|
2006
|
328 |
1-3 |
p. 385-391
7 p.
|
artikel
|
| 35 |
Photoinduced electron and energy transfer in a new porphyrin–phthalocyanine triad
|
Ermilov, Eugeny A.
|
|
2006
|
328 |
1-3 |
p. 428-437
10 p.
|
artikel
|
| 36 |
Platinum (II) dialkynyl bridged binuclear complex and related multinuclear oligomer: Comparison of EXAFS and X-ray crystal structure studies
|
Battocchio, Chiara
|
|
2006
|
328 |
1-3 |
p. 269-274
6 p.
|
artikel
|
| 37 |
Polymorphs of α-sexithiophene probed by lattice phonon Raman microscopy
|
Brillante, Aldo
|
|
2006
|
328 |
1-3 |
p. 125-131
7 p.
|
artikel
|
| 38 |
Prediction of surface tension of HFD-like fluids using the Fowler’s approximation
|
Goharshadi, Elaheh K.
|
|
2006
|
328 |
1-3 |
p. 379-384
6 p.
|
artikel
|
| 39 |
Quantum optimal control of HCN isomerization
|
Artamonov, Maxim
|
|
2006
|
328 |
1-3 |
p. 147-155
9 p.
|
artikel
|
| 40 |
Quasielastic neutron scattering measurements of fast process and methyl group dynamics in glassy poly(vinyl acetate)
|
Zhang, Chuhong
|
|
2006
|
328 |
1-3 |
p. 53-63
11 p.
|
artikel
|
| 41 |
Reaction of N(2D) atoms with bromomethyl radicals: A theoretical study
|
Cimas, A.
|
|
2006
|
328 |
1-3 |
p. 45-52
8 p.
|
artikel
|
| 42 |
Recombination yield of geminate radical pairs in low magnetic fields – A Green’s function method
|
Doktorov, A.B.
|
|
2006
|
328 |
1-3 |
p. 333-337
5 p.
|
artikel
|
| 43 |
Space–time symmetry elements in molecular quantum mechanics: The hydrogen bond
|
Witkowski, Andrzej
|
|
2006
|
328 |
1-3 |
p. 17-25
9 p.
|
artikel
|
| 44 |
Structural features of neutral and protonated galanthamine: A crystallographic database and computational investigation
|
Kone, Soleymane
|
|
2006
|
328 |
1-3 |
p. 307-317
11 p.
|
artikel
|
| 45 |
Studies on the local structures of the substitutional and interstitial Ni3+ centers in rutile
|
Wu, Shao-Yi
|
|
2006
|
328 |
1-3 |
p. 26-32
7 p.
|
artikel
|
| 46 |
Subject Index
|
|
|
2006
|
328 |
1-3 |
p. 438-446
9 p.
|
artikel
|
| 47 |
Synthesis, structure and nonlinear optical properties of two new one and two-branch two-photon polymerization initiators
|
Zhang, Xian
|
|
2006
|
328 |
1-3 |
p. 103-110
8 p.
|
artikel
|
| 48 |
Systematic theoretical investigations on all of the tautomers of guanine: From both dynamics and thermodynamics viewpoint
|
Liang, Wanchun
|
|
2006
|
328 |
1-3 |
p. 93-102
10 p.
|
artikel
|
| 49 |
The effect of cluster environment on a chemical reaction
|
Sarkar, Biplab
|
|
2006
|
328 |
1-3 |
p. 338-344
7 p.
|
artikel
|
| 50 |
The role of oxidation states in F A1 Tl n+ (n =1,3) lasers and CO interactions at the (100) surface of NaCl: An ab initio study
|
Shalabi, A.S.
|
|
2006
|
328 |
1-3 |
p. 8-16
9 p.
|
artikel
|
| 51 |
Time-dependent density functional theory determination of the absorption spectra of naphthoquinones
|
Jacquemin, Denis
|
|
2006
|
328 |
1-3 |
p. 324-332
9 p.
|
artikel
|
| 52 |
Time-dependent quantum study of the kinetics of the O(1D)+HBr reaction
|
Gogtas, Fahrettin
|
|
2006
|
328 |
1-3 |
p. 421-427
7 p.
|
artikel
|
| 53 |
Time resolved studies of dual emission and photoinduced energy transfer in a Tris methoxy coumarin derivative of a cryptand and its complex with Tb(NO3)3
|
Samanta, Subhodip
|
|
2006
|
328 |
1-3 |
p. 392-402
11 p.
|
artikel
|
| 54 |
Towards the characterization of energy-transfer processes in organic donor–acceptor dyads based on triphenyldiamine and perylenebisimides
|
Scharf, Ch.
|
|
2006
|
328 |
1-3 |
p. 403-409
7 p.
|
artikel
|
| 55 |
Verification of theoretical models of chemical exchange reactions on the basis of quasiclassical trajectory calculations
|
Pogosbekian, M.Ju.
|
|
2006
|
328 |
1-3 |
p. 371-378
8 p.
|
artikel
|
| 56 |
Vibrational spectroscopic and theoretical study of 3,5-dimethyl-1-thiocarboxamide pyrazole (L) and the complexes Co2L2Cl4, Cu2L2Cl4 and Cu2L2Br2
|
Nemcsok, Dénes
|
|
2006
|
328 |
1-3 |
p. 85-92
8 p.
|
artikel
|
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