| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and density functional theory study of the mechanism of synthesis of the N5 + cation
|
Xu, Wen-Guo
|
|
1999
|
314 |
3-4 |
p. 300-306
7 p.
|
artikel
|
| 2 |
Ab initio molecular dynamics study on the thermal dissociation of acetic acid
|
Liu, Z.F.
|
|
1999
|
314 |
3-4 |
p. 317-325
9 p.
|
artikel
|
| 3 |
Ab initio studies of the conformations of water hexamer: modelling the penta-coordinated hydrogen-bonded pattern in liquid water
|
Kryachko, Eugene S.
|
|
1999
|
314 |
3-4 |
p. 353-363
11 p.
|
artikel
|
| 4 |
Ab initio study on the electronic structures of stilbene at the conical intersection
|
Amatatsu, Yoshiaki
|
|
1999
|
314 |
3-4 |
p. 364-368
5 p.
|
artikel
|
| 5 |
Adsorption of water on FeO(111) and Fe3O4(111): identification of active sites for dissociation
|
Joseph, Y
|
|
1999
|
314 |
3-4 |
p. 195-202
8 p.
|
artikel
|
| 6 |
A local interpolation scheme using no derivatives in quantum-chemical calculations
|
Ishida, Toshimasa
|
|
1999
|
314 |
3-4 |
p. 369-375
7 p.
|
artikel
|
| 7 |
A solvothermal synthetic route to prepare polycrystalline carbon nitride
|
Fu, Qiang
|
|
1999
|
314 |
3-4 |
p. 223-226
4 p.
|
artikel
|
| 8 |
A 3 Π 0+ – X 1 Σ + 0+ and B 3 Π 1 – X 1 Σ + 0+ transitions of GaI: an MRDCI study
|
Dutta, Antara
|
|
1999
|
314 |
3-4 |
p. 347-352
6 p.
|
artikel
|
| 9 |
Binding energies of nitrile-containing proton-bound clusters: the performance of HF, MP2 and B3-LYP vs. G2
|
Mayer, Paul M.
|
|
1999
|
314 |
3-4 |
p. 311-316
6 p.
|
artikel
|
| 10 |
Coupled-cluster calculations of Raman intensities and their application to N4 and N5 −
|
Perera, S.Ajith
|
|
1999
|
314 |
3-4 |
p. 381-387
7 p.
|
artikel
|
| 11 |
Cw cavity ring-down infrared absorption spectroscopy in pulsed supersonic jets: nitrous oxide and methane
|
Hippler, Michael
|
|
1999
|
314 |
3-4 |
p. 273-281
9 p.
|
artikel
|
| 12 |
Diffusion equation coefficients for gas-phase energy transfer
|
Green, N.J.B.
|
|
1999
|
314 |
3-4 |
p. 376-380
5 p.
|
artikel
|
| 13 |
Dirac–Fock finite element method (FEM) calculations for some diatomic molecules
|
Kullie, O.
|
|
1999
|
314 |
3-4 |
p. 307-310
4 p.
|
artikel
|
| 14 |
Effects of a sulfur substituent on the behavior and generation mode of aroyloxyl radicals in the photolysis of diaroyl peroxides
|
Hashimoto, Ji-ichiro
|
|
1999
|
314 |
3-4 |
p. 261-266
6 p.
|
artikel
|
| 15 |
Energetics and structural stability of lanthanum microclusters
|
Erkoç, Şakir
|
|
1999
|
314 |
3-4 |
p. 203-209
7 p.
|
artikel
|
| 16 |
Excited state intramolecular proton transfer in 2-acetylindan-1,3-dione
|
Enchev, Venelin
|
|
1999
|
314 |
3-4 |
p. 234-238
5 p.
|
artikel
|
| 17 |
Ferromagnetism of cobalt-chromium polycyanides
|
Ohkoshi, Shin-ichi
|
|
1999
|
314 |
3-4 |
p. 210-214
5 p.
|
artikel
|
| 18 |
Fluorescence quantum yield and lifetime of `red' polydiacetylene chains isolated in their crystalline monomer matrix
|
Lécuiller, R.
|
|
1999
|
314 |
3-4 |
p. 255-260
6 p.
|
artikel
|
| 19 |
Magnitude and absolute orientation of 1H chemical shielding tensors in polycrystalline powders: a 1H CRAMPS NMR study of KH2PO4
|
Rasmussen, J.T
|
|
1999
|
314 |
3-4 |
p. 239-245
7 p.
|
artikel
|
| 20 |
14 N/15 N isotope effect in the UV photodissociation of N2O
|
Umemoto, Hironobu
|
|
1999
|
314 |
3-4 |
p. 267-272
6 p.
|
artikel
|
| 21 |
On the mechanism of the BrO+HBr reaction
|
Hansen, Jaron C
|
|
1999
|
314 |
3-4 |
p. 341-346
6 p.
|
artikel
|
| 22 |
Spectroscopic and ab initio studies of ionic hydrogen bonds: the O–H stretch vibration of SiOH+–X dimers (X=He, Ne, Ar, N2)
|
Olkhov, Rouslan V.
|
|
1999
|
314 |
3-4 |
p. 215-222
8 p.
|
artikel
|
| 23 |
Stability effects of Au n X m + (X=Cu, Al, Y, In) clusters
|
Bouwen, Wim
|
|
1999
|
314 |
3-4 |
p. 227-233
7 p.
|
artikel
|
| 24 |
The importance of high-order correlation effects for the CO–CO interaction potential
|
Rode, Michał
|
|
1999
|
314 |
3-4 |
p. 326-332
7 p.
|
artikel
|
| 25 |
Theoretical studies on the nonlinear optical properties of zwitterionic organic molecules: effect of π–σ–π through-bond coupling on the first hyperpolarizability 1 IICT Communication No. 4123. 1
|
Bhanuprakash, K
|
|
1999
|
314 |
3-4 |
p. 282-290
9 p.
|
artikel
|
| 26 |
The solvent-dependent isomerization dynamics of 4-(dimethylamino)azobenzene (DMAAB) studied by subpicosecond pump–probe spectroscopy
|
Mayer, Steven G.
|
|
1999
|
314 |
3-4 |
p. 246-254
9 p.
|
artikel
|
| 27 |
The structures, thermodynamics, and nature of interactions of silanium cations shellvated by molecular hydrogen, SiH3 +(H2) n (n=1–11)
|
Roszak, Szczepan
|
|
1999
|
314 |
3-4 |
p. 333-340
8 p.
|
artikel
|
| 28 |
Time-dependent density functional theory within the Tamm–Dancoff approximation
|
Hirata, So
|
|
1999
|
314 |
3-4 |
p. 291-299
9 p.
|
artikel
|
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