| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculation of the NMR shielding and indirect spin-spin coupling constants of fluoroethylene
|
HELGAKER, TRYGVE
|
|
1997
|
91 |
5 |
p. 881-889
|
artikel
|
| 2 |
Ab initio calculations on the interconversion of homocub-1(9)-ene and homocub-9-ylidene
|
HROVAT, DAVID A.
|
|
1997
|
91 |
5 |
p. 891-895
|
artikel
|
| 3 |
Ab initio molecular dynamics simulation of H5O+2 and H7O+3 gas phase clusters based on density functional theory
|
TERMATH, VOLKER
|
|
1997
|
91 |
5 |
p. 963-975
|
artikel
|
| 4 |
A full configuration interaction study of the low-lying states of the BH molecule
|
GAGLIARDI, LAURA
|
|
1997
|
91 |
5 |
p. 861-871
|
artikel
|
| 5 |
A new gradient-corrected exchange—correlation density functional
|
FILATOV, MICHAEL
|
|
1997
|
91 |
5 |
p. 847-859
|
artikel
|
| 6 |
Azoxy rearrangement reactions
|
BASCH, HAROLD
|
|
1997
|
91 |
5 |
p. 789-803
|
artikel
|
| 7 |
Calculation of heats of sublimation and solid phase heats of formation
|
POLITZER, PETER
|
|
1997
|
91 |
5 |
p. 923-928
|
artikel
|
| 8 |
Electronic structure and molecular dynamics of Na2Li
|
MALCOLM, NATHANIEL O. J.
|
|
1997
|
91 |
5 |
p. 917-922
|
artikel
|
| 9 |
Evaluation of the performance of non-local and hybrid density functional theory methods for π-radical hyperfine structures
|
ERIKSSON, LEIF A.
|
|
1997
|
91 |
5 |
p. 827-833
|
artikel
|
| 10 |
Explicitly correlated Gaussian functions in variational calculations: the ground state of helium dimer
|
KOMASA, JACEK
|
|
1997
|
91 |
5 |
p. 909-915
|
artikel
|
| 11 |
Hybrid quantum mechanical/molecular mechanical fluctuating charge models for condensed phase simulations
|
FIELD, MARTIN J.
|
|
1997
|
91 |
5 |
p. 835-845
|
artikel
|
| 12 |
John A. Pople Special Issue
|
|
|
1997
|
91 |
5 |
p. 775
|
artikel
|
| 13 |
Local temperature in molecules
|
GAL, T.
|
|
1997
|
91 |
5 |
p. 873-880
|
artikel
|
| 14 |
Long-lived diatomic dications: potential curves and radiative lifetimes for CaBr2+ and CaI2+ including relativistic effects
|
ALEKSEYEV, ALEKSEY B.
|
|
1997
|
91 |
5 |
p. 777-787
|
artikel
|
| 15 |
Principles of direct 4-component relativistic SCF: application to caesium auride
|
SAUE, T.
|
|
1997
|
91 |
5 |
p. 937-950
|
artikel
|
| 16 |
Size dependent properties of Hgn clusters
|
DOLG, MICHAEL
|
|
1997
|
91 |
5 |
p. 815-825
|
artikel
|
| 17 |
Structure and gas phase stability of complexes L···M, where M = Li+, Na+, Mg2+and L is formaldehyde, formic acid, formate anion, formamide and their sila derivatives
|
REMKO, MILAN
|
|
1997
|
91 |
5 |
p. 929-936
|
artikel
|
| 18 |
Structures and stabilities of some neutral and anionic (NO)nHm based compounds (n = 2-8, m = 0-2)
|
SNIS, ANDERS
|
|
1997
|
91 |
5 |
p. 951-962
|
artikel
|
| 19 |
The effect of circularly polarized light on NMR spectra
|
BUCKINGHAM, A.D.
|
|
1997
|
91 |
5 |
p. 805-813
|
artikel
|
| 20 |
Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4
|
KIRPEKAR, SHEELA
|
|
1997
|
91 |
5 |
p. 897-907
|
artikel
|
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