| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio nonadiabatic coupling elements: the conical intersection between the three lower states of the {H2O} system
|
Vibók, Ágnes
|
|
2004
|
399 |
1-3 |
p. 7-14
8 p.
|
artikel
|
| 2 |
A density functional theory study of hexafluoropropene: low-lying singlet excited states and primary photodissociation channel
|
Zazza, Costantino
|
|
2004
|
399 |
1-3 |
p. 184-189
6 p.
|
artikel
|
| 3 |
A gradient-corrected hybrid Hartree–Fock-density functional study of the dihydrogen-bonded phenol–borane-trimethylamine complex
|
Pejov, Ljupčo
|
|
2004
|
399 |
1-3 |
p. 247-254
8 p.
|
artikel
|
| 4 |
A new explicit hydration penalty score for ligand–protein interactions
|
Mancera, Ricardo L.
|
|
2004
|
399 |
1-3 |
p. 271-275
5 p.
|
artikel
|
| 5 |
A regular isomerization path among chaotic vibrational states of CH 2 ( a ˜ 1 A 1 )
|
Farantos, Stavros C.
|
|
2004
|
399 |
1-3 |
p. 260-265
6 p.
|
artikel
|
| 6 |
Calculation of nuclear magnetic resonance shielding constants using potential-based methods
|
Cohen, Aron J.
|
|
2004
|
399 |
1-3 |
p. 84-88
5 p.
|
artikel
|
| 7 |
Cation-π vs anion-π interactions: a complete π-orbital analysis
|
Garau, Carolina
|
|
2004
|
399 |
1-3 |
p. 220-225
6 p.
|
artikel
|
| 8 |
Cavity size effects on charge-transfer-to-solvent precursor excited states of internal halide water clusters X−(H2O)6
|
Sheu, Wen-Shyan
|
|
2004
|
399 |
1-3 |
p. 73-77
5 p.
|
artikel
|
| 9 |
Charge separation and charge transfer to solvent in NaCl–water clusters
|
Godinho, S.S.M.C.
|
|
2004
|
399 |
1-3 |
p. 200-205
6 p.
|
artikel
|
| 10 |
Chemistry on single atoms: key factors for the acetylene trimerization on MgO-supported Rh, Pd, and Ag atoms
|
Wörz, Anke S.
|
|
2004
|
399 |
1-3 |
p. 266-270
5 p.
|
artikel
|
| 11 |
13C NMR shielding tensors of carboxyl carbon in amino acids calculated by ONIOM method
|
Zheng, Anmin
|
|
2004
|
399 |
1-3 |
p. 172-176
5 p.
|
artikel
|
| 12 |
13C NMR study of Ca@C74: the cage structure and the site-hopping motion of a Ca atom inside the cage
|
Kodama, Takeshi
|
|
2004
|
399 |
1-3 |
p. 94-97
4 p.
|
artikel
|
| 13 |
Comment on: ‘A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods’ [Chem. Phys. Lett. 381 (2003) 102]
|
Fillaux, François
|
|
2004
|
399 |
1-3 |
p. 289-291
3 p.
|
artikel
|
| 14 |
DFT and MP2 investigation of the B 2 H 3 - anion potential energy surface
|
Guermoune, Abdeladim
|
|
2004
|
399 |
1-3 |
p. 190-195
6 p.
|
artikel
|
| 15 |
Difference frequency generation in periodically poled lithium niobate and its use in the detection of atmospheric methane
|
Clark, H.Y.
|
|
2004
|
399 |
1-3 |
p. 102-108
7 p.
|
artikel
|
| 16 |
Different ground-state potentials for the same ultracold-collision outcome
|
Ribeiro, E.M.S.
|
|
2004
|
399 |
1-3 |
p. 135-139
5 p.
|
artikel
|
| 17 |
Dixon dip in the highly excited vibrational levels sharing a common approximate quantum number and its destruction under multiple resonances
|
Wang, Huanru
|
|
2004
|
399 |
1-3 |
p. 78-83
6 p.
|
artikel
|
| 18 |
Editorial board
|
|
|
2004
|
399 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 19 |
Effects of electron bombardment on the thermal desorption of cyclic hydrocarbons from zirconium surfaces
|
Stojilovic, N.
|
|
2004
|
399 |
1-3 |
p. 53-56
4 p.
|
artikel
|
| 20 |
Electrical bistability in molecular films: transition from memory to threshold switching
|
Majee, Swarup K.
|
|
2004
|
399 |
1-3 |
p. 284-288
5 p.
|
artikel
|
| 21 |
Electronic spectrum of SiSe+: a MRDCI study
|
Chattopadhyaya, Surya
|
|
2004
|
399 |
1-3 |
p. 140-146
7 p.
|
artikel
|
| 22 |
Electronic structure and spectra of plutonyl complexes and their hydrated forms: PuO2CO3 and PuO2CO3 · nH2O (n =1,2)
|
Chaudhuri, Doyel
|
|
2004
|
399 |
1-3 |
p. 67-72
6 p.
|
artikel
|
| 23 |
Electronic structure of stacked C60 shuttlecocks
|
Okada, S.
|
|
2004
|
399 |
1-3 |
p. 157-161
5 p.
|
artikel
|
| 24 |
Electronic structure of the ferroelectric-layered perovskite bismuth titanate by ab initio calculation within density functional theory
|
Cai, Meng-Qiu
|
|
2004
|
399 |
1-3 |
p. 89-93
5 p.
|
artikel
|
| 25 |
Evidence of a melt like supercooled liquid during a solid to liquid transition of titanium nanowire
|
Hui, Li
|
|
2004
|
399 |
1-3 |
p. 20-25
6 p.
|
artikel
|
| 26 |
Excited state proton transfer from pyranine to acetate in a CTAB micelle
|
Roy, Durba
|
|
2004
|
399 |
1-3 |
p. 147-151
5 p.
|
artikel
|
| 27 |
Femtosecond electron transfer dynamics of 9,9′-bianthryl in acetonitrile as studied by time-resolved near-infrared absorption spectroscopy
|
Takaya, Tomohisa
|
|
2004
|
399 |
1-3 |
p. 210-214
5 p.
|
artikel
|
| 28 |
First hyperpolarizabilities of ionic octupolar molecules: structure–function relationships and solvent effects
|
Ray, Paresh Chandra
|
|
2004
|
399 |
1-3 |
p. 162-166
5 p.
|
artikel
|
| 29 |
Fluorescence depolarization in the presence of excitation energy migration in partly ordered polymer films
|
Synak, A.
|
|
2004
|
399 |
1-3 |
p. 114-119
6 p.
|
artikel
|
| 30 |
Fluorescence excitation and fluorescence spectra of jet-cooled phenanthridine and 7,8-benzoquinoline
|
Prochorow, J.
|
|
2004
|
399 |
1-3 |
p. 239-246
8 p.
|
artikel
|
| 31 |
Fluorination of carbon nanotubes with xenon difluoride
|
Unger, E.
|
|
2004
|
399 |
1-3 |
p. 280-283
4 p.
|
artikel
|
| 32 |
Formation of CuO nanowires on Cu foil
|
Xu, C.H.
|
|
2004
|
399 |
1-3 |
p. 62-66
5 p.
|
artikel
|
| 33 |
Free and pulsed jet rotational spectra and van der Waals motions of ethanol⋯argon
|
Maris, Assimo
|
|
2004
|
399 |
1-3 |
p. 39-46
8 p.
|
artikel
|
| 34 |
Influence of dielectric function properties on the optical response of plasmon resonant metallic nanoparticles
|
Grady, N.K.
|
|
2004
|
399 |
1-3 |
p. 167-171
5 p.
|
artikel
|
| 35 |
Large and ultrafast third-order optical nonlinearity of GeS2–Ga2S3–CdS chalcogenide glass
|
Wang, X.F.
|
|
2004
|
399 |
1-3 |
p. 230-233
4 p.
|
artikel
|
| 36 |
Mesoscopic simulation study on the orientation of surfactants adsorbed at the liquid/liquid interface
|
Dong, Feng-Lan
|
|
2004
|
399 |
1-3 |
p. 215-219
5 p.
|
artikel
|
| 37 |
Multiphoton-induced periodic microstructures inside bulk azodye-doped polymers by multibeam laser interference
|
Si, Jinhai
|
|
2004
|
399 |
1-3 |
p. 276-279
4 p.
|
artikel
|
| 38 |
Multiple phase production on doping Er3+ into α-Al2O3
|
Tanner, P.A.
|
|
2004
|
399 |
1-3 |
p. 15-19
5 p.
|
artikel
|
| 39 |
Multireference configuration interaction treatment of excited-state electron correlation in periodic systems: the band structure of trans-polyacetylene
|
Bezugly, Viktor
|
|
2004
|
399 |
1-3 |
p. 57-61
5 p.
|
artikel
|
| 40 |
On the involvement of the shallow core 5d level in the bonding in HgO
|
Glans, Per-Anders
|
|
2004
|
399 |
1-3 |
p. 98-101
4 p.
|
artikel
|
| 41 |
Opening and closing of single-wall carbon nanotubes
|
Geng, H.Z.
|
|
2004
|
399 |
1-3 |
p. 109-113
5 p.
|
artikel
|
| 42 |
Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation
|
Carbonniere, Philippe
|
|
2004
|
399 |
1-3 |
p. 226-229
4 p.
|
artikel
|
| 43 |
Rate constant measurement for the OH+OH→H2O+O reaction at 220–320 K using discharge flow/mass spectrometer/resonance fluorescence technique
|
Sun, Haolin
|
|
2004
|
399 |
1-3 |
p. 33-38
6 p.
|
artikel
|
| 44 |
Reply to comment on: ‘A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods’ [Chem. Phys. Lett. 381 (2003) 102]
|
Wilson, Chick C.
|
|
2004
|
399 |
1-3 |
p. 292-293
2 p.
|
artikel
|
| 45 |
Sensitised green emission in an electrically active polymer doped with a fluorinated acridine
|
Miozzo, Luciano
|
|
2004
|
399 |
1-3 |
p. 152-156
5 p.
|
artikel
|
| 46 |
Solvation shift of a conical intersection in clusters of excited tetrakis(dimethyl amino)ethylene with ammonia and acetonitrile molecules
|
Sorgues, S.
|
|
2004
|
399 |
1-3 |
p. 234-238
5 p.
|
artikel
|
| 47 |
Study on the reduction of uranium and color centers in U:CaF2 single crystals grown by the temperature gradient technique
|
Su, Liangbi
|
|
2004
|
399 |
1-3 |
p. 47-52
6 p.
|
artikel
|
| 48 |
Template synthesis and characterization of chiral organic nanotubes and nanowires
|
Gan, Haiyang
|
|
2004
|
399 |
1-3 |
p. 130-134
5 p.
|
artikel
|
| 49 |
The change in Gibbs free energy for hydrophobic association
|
Urry, Dan W.
|
|
2004
|
399 |
1-3 |
p. 177-183
7 p.
|
artikel
|
| 50 |
The influence of core correlation on the spectroscopic constants of HAt
|
Pereira Gomes, André Severo
|
|
2004
|
399 |
1-3 |
p. 1-6
6 p.
|
artikel
|
| 51 |
The prospect of beryllium–oxygen group to search for new nonlinear optical crystals
|
Lin, Zheshuai
|
|
2004
|
399 |
1-3 |
p. 125-129
5 p.
|
artikel
|
| 52 |
The structures of c-C4F8 and c - C 4 F 8 - and the adiabatic electron affinity of c-C4F8
|
Gallup, G.A.
|
|
2004
|
399 |
1-3 |
p. 206-209
4 p.
|
artikel
|
| 53 |
Uncoupled oscillator model for interpreting second harmonic generation measurements of oriented chiral systems
|
Simpson, Garth J.
|
|
2004
|
399 |
1-3 |
p. 26-32
7 p.
|
artikel
|
| 54 |
Variable angle spinning (VAS) NMR study of solvent effects in liquid crystalline solutions of 13C–iodomethane
|
Park, Gregory H.J.
|
|
2004
|
399 |
1-3 |
p. 196-199
4 p.
|
artikel
|
| 55 |
Velocity-selective resonance dips in the probe absorption spectra of Rb D2 transitions induced by a pump laser
|
Chakrabarti, S.
|
|
2004
|
399 |
1-3 |
p. 120-124
5 p.
|
artikel
|
| 56 |
X-ray photoelectron spectroscopy studies of double-walled carbon nanotube bundles synthesized using thermal chemical vapor deposition
|
Choi, Hyun Cheol
|
|
2004
|
399 |
1-3 |
p. 255-259
5 p.
|
artikel
|
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