| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular optical rotations and absolute configurations
|
POLAVARAPU, PRASAD L.
|
|
1997
|
91 |
3 |
p. 551-554
|
artikel
|
| 2 |
Accurate density functional thermochemistry for larger molecules
|
RAGHAVACHARI, KRISHNAN
|
|
1997
|
91 |
3 |
p. 555-559
|
artikel
|
| 3 |
A correlation-energy density functional for multideterminantal wavefunctions
|
MIEHLICH, BURKHARD
|
|
1997
|
91 |
3 |
p. 527-536
|
artikel
|
| 4 |
A parallel second-order MØller-Plesset gradient
|
FLETCHER, GRAHAM D.
|
|
1997
|
91 |
3 |
p. 431-438
|
artikel
|
| 5 |
Application of Gaussian-2 theory for the energetics of XO/XO+/XO- and XOH/XOH+ (X = F, Cl, Br, I)
|
MA, N.L.
|
|
1997
|
91 |
3 |
p. 495-501
|
artikel
|
| 6 |
A quantum chemical study of the isomers of bis(methano)fullerene, C60(CH2)2
|
ROHLFING, CELESTE M.
|
|
1997
|
91 |
3 |
p. 561-565
|
artikel
|
| 7 |
Are rare-gas Cl2 van der Waals molecules linear or T-shaped?
|
WILLIAMS, JASON
|
|
1997
|
91 |
3 |
p. 573-588
|
artikel
|
| 8 |
Calculation of the hyperfine constants of phosphorus-containing radicals
|
NGUYEN, MINH THO
|
|
1997
|
91 |
3 |
p. 537-550
|
artikel
|
| 9 |
Catastrophes, bifurcations and hysteretic loops in torsional potentials of internal rotations in molecules
|
CIOSLOWSKI, JERZY
|
|
1997
|
91 |
3 |
p. 413-420
|
artikel
|
| 10 |
Competition between H-bonded and stacked dimers of pyrimidine: IR and theoretical ab-initio study
|
McCARTHY, W.
|
|
1997
|
91 |
3 |
p. 513-525
|
artikel
|
| 11 |
Conformational studies of propenoyl fluoride in liquid xenon from temperature dependent FTIR spectra
|
DURIG, J.R.
|
|
1997
|
91 |
3 |
p. 421-430
|
artikel
|
| 12 |
Constrained minimizations for the calculation of Kohn—Sham and natural orbitals
|
TOZER, DAVID J.
|
|
1997
|
91 |
3 |
p. 567-571
|
artikel
|
| 13 |
Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol
|
FLORIAN, JAN
|
|
1997
|
91 |
3 |
p. 439-447
|
artikel
|
| 14 |
Coupled-cluster calculations of spin-rotation constants
|
GAUSS, JURGEN
|
|
1997
|
91 |
3 |
p. 449-458
|
artikel
|
| 15 |
Electronic structure of triatomic copper(II) chloride
|
LORENZ, MARTIN
|
|
1997
|
91 |
3 |
p. 483-493
|
artikel
|
| 16 |
High resolution Fourier transform infrared emission spectra of lithium iodide
|
GUO, B.
|
|
1997
|
91 |
3 |
p. 459-469
|
artikel
|
| 17 |
Nuclear magnetic resonance and rotational isomerism in substituted ethanes
|
POPLE, J.A.
|
|
1997
|
91 |
3 |
p. 385-390
|
artikel
|
| 18 |
Nuclear quadrupole coupling constants in alkali halide molecules: an ab initio quantum chemical study
|
BACSKAY, G.B.
|
|
1997
|
91 |
3 |
p. 391-400
|
artikel
|
| 19 |
Ring currents and magnetic properties of the cyclopropenyl cation and isoelectronic triangular 2π electron systems
|
CERNUSaK, IVAN
|
|
1997
|
91 |
3 |
p. 401-412
|
artikel
|
| 20 |
The energetics and structures of some highly unsaturated alicyclic hydrocarbons and their derivatives: a comparison of experiment, quantum chemistry and estimation
|
LIEBMAN, JOEL F.
|
|
1997
|
91 |
3 |
p. 471-482
|
artikel
|
| 21 |
Thermochemistry of the reactions of F+(3P) and F+(1D) with hydrogen sulphide: a molecular orbital study
|
MANUEL, MERCEDES
|
|
1997
|
91 |
3 |
p. 503-512
|
artikel
|
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