| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics study of aqueous formaldehyde and methanediol
|
Mugnai, M.
|
|
2007
|
|
17-18 |
p. 2203-2210
|
artikel
|
| 2 |
A BSSE-corrected CASSCF/NEVPT2 procedure. An application to weakly bonded OH..π heterodimer complexes
|
Kalatzis, F. G.
|
|
2007
|
|
17-18 |
p. 2335-2343
|
artikel
|
| 3 |
An isotopic error compensation method for rovibrational spectra of isotopic diatomic molecules
|
Hou, Shilin
|
|
2007
|
|
17-18 |
p. 2289-2303
|
artikel
|
| 4 |
A theoretical study of the biselective double pulsed field gradient spin-echo NMR experiment
|
Nuzillard, Jean-Marc
|
|
2007
|
|
17-18 |
p. 2243-2250
|
artikel
|
| 5 |
A variationally stable compact Hartree-Fock-style wavefunction for a non-degenerate first excited state
|
Richings, Gareth W.
|
|
2007
|
|
17-18 |
p. 2363-2373
|
artikel
|
| 6 |
CASPT2 study of the electronic states of chlorodifluoromethane and chlorofluoromethane ions
|
Liu, T.
|
|
2007
|
|
17-18 |
p. 2279-2288
|
artikel
|
| 7 |
Chiral discrimination in dispersion interactions and sum frequency generation
|
Harris, Robert A.
|
|
2007
|
|
17-18 |
p. 2433-2435
|
artikel
|
| 8 |
Comparison between standard and counterpoise-corrected optimization using some hydrogen and halogen bonded systems
|
Ebrahimi, Ali
|
|
2007
|
|
17-18 |
p. 2259-2268
|
artikel
|
| 9 |
Conformational and dielectric analysis of hydrogen bonded polar binary mixtures of propan-1-ol with propionaldehyde
|
Vishwam, T.
|
|
2007
|
|
17-18 |
p. 2411-2417
|
artikel
|
| 10 |
Dependence of thermodynamic properties of model systems on some dissipative particle dynamics parameters
|
Goicochea, A. Gama
|
|
2007
|
|
17-18 |
p. 2375-2381
|
artikel
|
| 11 |
High-resolution infrared spectroscopy of H12C13CD and H13C12CD in the 470-5200 cm-1 spectral region
|
Fusina, Luciano
|
|
2007
|
|
17-18 |
p. 2321-2325
|
artikel
|
| 12 |
Interfacial properties of Morse fluids
|
Singh, J. K.
|
|
2007
|
|
17-18 |
p. 2327
|
artikel
|
| 13 |
Isotopic effect in the solid-liquid phase diagram of quantum clusters
|
Ramirez, E.
|
|
2007
|
|
17-18 |
p. 2399-2404
|
artikel
|
| 14 |
Molecular dynamics simulation of ice nanocluster in supercooled water
|
Brodskaya, E. N.
|
|
2007
|
|
17-18 |
p. 2211-2216
|
artikel
|
| 15 |
Oscillatory structure of confined fluids
|
Henderson, JR
|
|
2007
|
|
17-18 |
p. 2345-2352
|
artikel
|
| 16 |
Selective-pivot sampling of radial distribution functions in asymmetric liquid mixtures
|
Malherbe, J. G.
|
|
2007
|
|
17-18 |
p. 2393-2398
|
artikel
|
| 17 |
Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws
|
Ruberto, R.
|
|
2007
|
|
17-18 |
p. 2383-2392
|
artikel
|
| 18 |
Structure of polymer solutions at interfaces: a Monte Carlo simulation study
|
Patra, Chandra N.
|
|
2007
|
|
17-18 |
p. 2419-2422
|
artikel
|
| 19 |
TDDFT study on electronic excitations and first hyperpolarizabilities of mixed-metal carbonyl clusters MonIr4-n(μ-CO)3(β5-Cp)n (n = 1,2,3)
|
Li, Fujun
|
|
2007
|
|
17-18 |
p. 2251-2257
|
artikel
|
| 20 |
The acetylene ground state saga
|
Herman, M.
|
|
2007
|
|
17-18 |
p. 2217-2241
|
artikel
|
| 21 |
The compressive mechanical properties of Cn (n=20, 60, 80, 180) and endohedral M@C60 (M=Na, Al, Fe) fullerene molecules
|
Shen, Haijun
|
|
2007
|
|
17-18 |
p. 2405-2409
|
artikel
|
| 22 |
The noble gas dimers as a probe of the energetic contributions of dispersion and short-range electron correlation in weakly bound systems
|
Housden, M. P.
|
|
2007
|
|
17-18 |
p. 2353-2361
|
artikel
|
| 23 |
Theoretical calculation of the integral cross-sections of the reaction H- + H2 → H2 + H - and its isotopic variants
|
Li, W. L.
|
|
2007
|
|
17-18 |
p. 2329-2333
|
artikel
|
| 24 |
Theoretical study of the [Si, C, P, O] potential energy surface
|
Li, Fei
|
|
2007
|
|
17-18 |
p. 2423-2432
|
artikel
|
| 25 |
The strong OHO hydrogen bond. How much covalency?
|
Majerz, Irena
|
|
2007
|
|
17-18 |
p. 2305-2314
|
artikel
|
| 26 |
The vibration-rotation kinetic energy operator for sequentially bonded tetra-atomic molecules in internal coordinates
|
Ebrahimi, H.
|
|
2007
|
|
17-18 |
p. 2269-2278
|
artikel
|
| 27 |
Vibrational motion in the [image omitted] state of LiSH and LiSD
|
Khadri, F.
|
|
2007
|
|
17-18 |
p. 2315-2320
|
artikel
|
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