| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and density functional predictions of the structure, gas-phase acidity and aromaticity of 1,2-dithio-3,4-diselenosquaric acid
|
Zhou, Lixin
|
|
2000
|
317 |
3-5 |
p. 330-337
8 p.
|
artikel
|
| 2 |
Ab initio and semi-empirical studies of the static polarizability and the second hyperpolarizability of diamond: finite Td symmetry models from CH4 to C281H172
|
Bishop, David M.
|
|
2000
|
317 |
3-5 |
p. 322-329
8 p.
|
artikel
|
| 3 |
Ab initio study of the reorganization barrier for bent triatomic species
|
Zhang, Dongju
|
|
2000
|
317 |
3-5 |
p. 430-436
7 p.
|
artikel
|
| 4 |
Absolute 15 N shielding in dinitrogen trioxide: recalculation of the shielding tensors
|
Moore, E.A
|
|
2000
|
317 |
3-5 |
p. 360-364
5 p.
|
artikel
|
| 5 |
A comparison between DFT and other ab initio schemes on the activation energy in the automerization of cyclobutadiene
|
Sancho-Garcı́a, J.C
|
|
2000
|
317 |
3-5 |
p. 245-251
7 p.
|
artikel
|
| 6 |
Adsorbate/substrate bonding in Co{10 1 0}/K-c(2×2) elucidated through first-principles theory
|
Jenkins, S.J.
|
|
2000
|
317 |
3-5 |
p. 372-380
9 p.
|
artikel
|
| 7 |
All-electron ab initio investigations of the three lowest-lying electronic states of the RuC molecule
|
Shim, Irene
|
|
2000
|
317 |
3-5 |
p. 338-345
8 p.
|
artikel
|
| 8 |
A molecular-dynamics study of the equation of state of water using a fluctuating-charge model
|
Yoshii, Noriyuki
|
|
2000
|
317 |
3-5 |
p. 414-420
7 p.
|
artikel
|
| 9 |
A new estimate of the ⋅ OH radical yield at early times in the radiolysis of liquid water
|
Jay-Gerin, Jean-Paul
|
|
2000
|
317 |
3-5 |
p. 388-391
4 p.
|
artikel
|
| 10 |
An optical study of single pentacene molecules in n-tetradecane
|
Durand, Yannig
|
|
2000
|
317 |
3-5 |
p. 232-237
6 p.
|
artikel
|
| 11 |
A simple damping function for the three-atom dispersion energy
|
Sachse, T.I.
|
|
2000
|
317 |
3-5 |
p. 346-350
5 p.
|
artikel
|
| 12 |
A theoretical study on cytosine tautomers in aqueous media by using continuum models
|
Sambrano, J.R.
|
|
2000
|
317 |
3-5 |
p. 437-443
7 p.
|
artikel
|
| 13 |
A theory for nonadiabatic electrochemical electron-transfer reactions involving the breaking of a bond
|
Schmickler, W.
|
|
2000
|
317 |
3-5 |
p. 458-463
6 p.
|
artikel
|
| 14 |
Barrier crossing in a dissipative environment: a reduced density matrix treatment of STM-induced atom transfer dynamics
|
Ma, Guobin
|
|
2000
|
317 |
3-5 |
p. 315-321
7 p.
|
artikel
|
| 15 |
Bias-tuned reduction of self-absorption in polymer blend electroluminescence
|
Ruhstaller, B.
|
|
2000
|
317 |
3-5 |
p. 238-244
7 p.
|
artikel
|
| 16 |
Chemisorption of NH3 on GaN(0001)-(1×1)
|
Bermudez, V.M
|
|
2000
|
317 |
3-5 |
p. 290-295
6 p.
|
artikel
|
| 17 |
Chlorine adsorption on the Cu(111) surface
|
Doll, K
|
|
2000
|
317 |
3-5 |
p. 282-289
8 p.
|
artikel
|
| 18 |
CIDNP in a double switched magnetic field
|
Makarov, T.N.
|
|
2000
|
317 |
3-5 |
p. 252-259
8 p.
|
artikel
|
| 19 |
Coadsorbed state of uracil, water and sulfate species on the gold electrode surface
|
Futamata, M.
|
|
2000
|
317 |
3-5 |
p. 304-309
6 p.
|
artikel
|
| 20 |
Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems
|
Calzado, Carmen J.
|
|
2000
|
317 |
3-5 |
p. 404-413
10 p.
|
artikel
|
| 21 |
Controlled production of single-wall carbon nanotubes by catalytic decomposition of CO on bimetallic Co–Mo catalysts
|
Kitiyanan, B.
|
|
2000
|
317 |
3-5 |
p. 497-503
7 p.
|
artikel
|
| 22 |
Corrigendum to “Acceleration of the canonical molecular dynamics simulation by the particle mesh Ewald method combined with the multiple time-step integrator algorithm”
|
Kawata, Masaaki
|
|
2000
|
317 |
3-5 |
p. 515-
1 p.
|
artikel
|
| 23 |
Definition of a `guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data
|
Lanning, Oliver J
|
|
2000
|
317 |
3-5 |
p. 296-303
8 p.
|
artikel
|
| 24 |
Density functional theory study of the electronic absorption spectrum of Mg-porphyrin and Mg-etioporphyrin-I
|
Sundholm, D.
|
|
2000
|
317 |
3-5 |
p. 392-399
8 p.
|
artikel
|
| 25 |
Determination of mobilities of charge carriers in electrochemically anion-doped polythiophene film
|
Harima, Yutaka
|
|
2000
|
317 |
3-5 |
p. 310-314
5 p.
|
artikel
|
| 26 |
Differential approach to the memory-function reaction kinetics
|
Frantsuzov, P.A.
|
|
2000
|
317 |
3-5 |
p. 481-489
9 p.
|
artikel
|
| 27 |
Do twisting and pyramidalization contribute to the reaction coordinate of charge-transfer formation in DMABN and derivatives?
|
Rettig, Wolfgang
|
|
2000
|
317 |
3-5 |
p. 187-196
10 p.
|
artikel
|
| 28 |
Electronic branching ratios in chemiluminescence from the collisions of Ca∗( 3 P J , 1 D 2 ) atoms with halogenated methanes CX4−nYn (X,Y=F,Cl,Br)
|
Pranszke, B.
|
|
2000
|
317 |
3-5 |
p. 220-226
7 p.
|
artikel
|
| 29 |
Erratum to: “Isotope effects and excitation functions for the reactions of S( 1 D )+H2, D2 and HD [Chem. Phys. Lett. 290 (1998) 323]” 1 PII of the original article: S0009-2614(98)00535-1. 1
|
Lee, Shih-Huang
|
|
2000
|
317 |
3-5 |
p. 516-
1 p.
|
artikel
|
| 30 |
Gas-phase infrared spectroscopy on the lowest triplet state of the pyrazine–argon complex
|
Remmers, Karen
|
|
2000
|
317 |
3-5 |
p. 197-202
6 p.
|
artikel
|
| 31 |
H abstraction dynamics by crossed-beam velocity map imaging: Cl+CH3OH→CH2OH+HCl
|
Ahmed, Musahid
|
|
2000
|
317 |
3-5 |
p. 264-268
5 p.
|
artikel
|
| 32 |
Influence of substrate roughness on orientation measurements by second-harmonic generation
|
Simpson, Garth J.
|
|
2000
|
317 |
3-5 |
p. 276-281
6 p.
|
artikel
|
| 33 |
Large order–disorder transition in polydihexylsilane films as studied by second-harmonic generation spectroscopy
|
Manaka, T.
|
|
2000
|
317 |
3-5 |
p. 260-263
4 p.
|
artikel
|
| 34 |
Near-infrared laser absorption spectroscopy of the CS+ cation
|
Liu, Y.
|
|
2000
|
317 |
3-5 |
p. 181-186
6 p.
|
artikel
|
| 35 |
New fullerenes of a group IV element: Hf metallofullerenes
|
Akiyama, Kazuhiko
|
|
2000
|
317 |
3-5 |
p. 490-496
7 p.
|
artikel
|
| 36 |
Occupied and unoccupied electronic levels in organic π-conjugated molecules: comparison between experiment and theory
|
Hill, I.G.
|
|
2000
|
317 |
3-5 |
p. 444-450
7 p.
|
artikel
|
| 37 |
On a mixed Møller–Plesset Epstein–Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction
|
Angeli, Celestino
|
|
2000
|
317 |
3-5 |
p. 472-480
9 p.
|
artikel
|
| 38 |
Optical limiting in single-walled carbon nanotube suspensions
|
Mishra, S.R.
|
|
2000
|
317 |
3-5 |
p. 510-514
5 p.
|
artikel
|
| 39 |
Pentaprismane and hypostrophene from first-principles, with plane waves
|
Jenkins, S.J.
|
|
2000
|
317 |
3-5 |
p. 381-387
7 p.
|
artikel
|
| 40 |
Photodissociation of benzaldehyde in the 280–308 nm region
|
Zhu, Lei
|
|
2000
|
317 |
3-5 |
p. 227-231
5 p.
|
artikel
|
| 41 |
Potential energy surfaces for the collinear H3 + system
|
Jin, Beiyan
|
|
2000
|
317 |
3-5 |
p. 464-471
8 p.
|
artikel
|
| 42 |
Relativistic core–valence correlation effects on molecular properties of the hydrogen halide molecules
|
Styszyński, Jacek
|
|
2000
|
317 |
3-5 |
p. 351-359
9 p.
|
artikel
|
| 43 |
Structural characterization of the acridine–(H2O) n (n=1–3) clusters by fluorescence-detected infrared spectroscopy
|
Mitsui, Masaaki
|
|
2000
|
317 |
3-5 |
p. 211-219
9 p.
|
artikel
|
| 44 |
Synthesis of GeO2 nanorods by carbon nanotubes template
|
Zhang, Yingjiu
|
|
2000
|
317 |
3-5 |
p. 504-509
6 p.
|
artikel
|
| 45 |
System–bath coupling dynamics by femtosecond pump–probe spectroscopy
|
Nagarajan, V.
|
|
2000
|
317 |
3-5 |
p. 203-210
8 p.
|
artikel
|
| 46 |
The basis set convergence of the density functional energy for H2
|
Christensen, Kim Aa
|
|
2000
|
317 |
3-5 |
p. 400-403
4 p.
|
artikel
|
| 47 |
The ground-state potential energy surface of water: barrier to linearity and its effect on the vibration–rotation levels
|
Kain, J.Sophie
|
|
2000
|
317 |
3-5 |
p. 365-371
7 p.
|
artikel
|
| 48 |
Theoretical studies of the reduction of ethylene carbonate
|
Li, Tao
|
|
2000
|
317 |
3-5 |
p. 421-429
9 p.
|
artikel
|
| 49 |
Transition from order to chaos in a floppy molecule: LiNC/LiCN
|
Arranz, F.J.
|
|
2000
|
317 |
3-5 |
p. 451-457
7 p.
|
artikel
|
| 50 |
X-ray absorption spectroscopy of size-selected, deposited small chromium clusters
|
Lau, J.T
|
|
2000
|
317 |
3-5 |
p. 269-275
7 p.
|
artikel
|
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