| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An ab initio study of the conformational preferences of Hoechst 33258 in gas-phase and aqueous solution environments
|
Alemán, Carlos
|
|
1998
|
99 |
5 |
p. 312-319
|
artikel
|
| 2 |
Atomic one- and two-electron subshell moments in position and momentum spaces
|
Koga, Toshikatsu
|
|
1998
|
99 |
5 |
p. 320-328
|
artikel
|
| 3 |
Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations
|
Martin, Marcus G.
|
|
1998
|
99 |
5 |
p. 347-350
|
artikel
|
| 4 |
Complete basis set ab initio computational study of ionization potential, electron affinity and the C-F bond dissociation energy for perfluorinated methane derivatives
|
Jursic, Branko S.
|
|
1998
|
99 |
5 |
p. 289-294
|
artikel
|
| 5 |
Gas phase and water solution conformational analysis of the herbicide diuron (DCMU): an ab initio study
|
Dos Santos, Hélio F.
|
|
1998
|
99 |
5 |
p. 301-311
|
artikel
|
| 6 |
Grid-free DFT implementation of local and gradient-corrected XC functionals
|
Berghold, Gerd
|
|
1998
|
99 |
5 |
p. 344-346
|
artikel
|
| 7 |
One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH2 and C2
|
Schipper, P. R. T.
|
|
1998
|
99 |
5 |
p. 329-343
|
artikel
|
| 8 |
Recent advances in molecular dynamics simulation towards the realistic representation of biomolecules in solution
|
Cheatham III., Thomas E.
|
|
1998
|
99 |
5 |
p. 279-288
|
artikel
|
| 9 |
Stationary points on the H2CO potential energy surface: dependence on theoretical level
|
Jensen, Frank
|
|
1998
|
99 |
5 |
p. 295-300
|
artikel
|
| 10 |
Variational solution of the single-particle Dirac equation in the field of two nuclei using relativistically adapted Slater basis functions
|
LaJohn, L.
|
|
1998
|
99 |
5 |
p. 351-356
|
artikel
|
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