| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A CASPT2//CASSCF study of the quartet excited state $$\tilde{a}^{4}A^{\prime\prime}$$ of the HCNN radical
|
Liu, Yang
|
|
2007
|
118 |
5-6 |
p. 915-922
|
artikel
|
| 2 |
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr
|
Fleig, Timo
|
|
2007
|
118 |
5-6 |
p. 979
|
artikel
|
| 3 |
Autocatalytic reaction on low-dimensional substrates
|
Agliari, E.
|
|
2007
|
118 |
5-6 |
p. 855-862
|
artikel
|
| 4 |
Comparison of algorithms for conical intersection optimisation using semiempirical methods
|
Keal, Thomas W.
|
|
2007
|
118 |
5-6 |
p. 837-844
|
artikel
|
| 5 |
Description of functional groups by means of domain-restricted reduced density matrices
|
Alcoba, Diego R.
|
|
2007
|
118 |
5-6 |
p. 827-835
|
artikel
|
| 6 |
Direct and exchange contributions to inner and outer radii in many-electron atoms
|
Koga, Toshikatsu
|
|
2007
|
118 |
5-6 |
p. 931-935
|
artikel
|
| 7 |
Fragment interaction analysis based on local MP2
|
Ishikawa, Takeshi
|
|
2007
|
118 |
5-6 |
p. 937-945
|
artikel
|
| 8 |
Geometry prediction of hafnocenes by quantum chemical methods
|
Karttunen, Virve A.
|
|
2007
|
118 |
5-6 |
p. 899-913
|
artikel
|
| 9 |
Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current density
|
Lazzeretti, P.
|
|
2007
|
118 |
5-6 |
p. 863-868
|
artikel
|
| 10 |
Local hardness: a critical account
|
Chattaraj, Pratim K.
|
|
2007
|
118 |
5-6 |
p. 923-930
|
artikel
|
| 11 |
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements
|
Moritz, Anna
|
|
2007
|
118 |
5-6 |
p. 845-854
|
artikel
|
| 12 |
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements
|
Moritz, Anna
|
|
|
118 |
5-6 |
p. 845-854
|
artikel
|
| 13 |
Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals
|
Baranowska, Angelika
|
|
2007
|
118 |
5-6 |
p. 959-972
|
artikel
|
| 14 |
Study of hydrogen-bonded clusters of 2-methoxyphenol–water
|
Jalili, Seifollah
|
|
2007
|
118 |
5-6 |
p. 947-957
|
artikel
|
| 15 |
The 1-D hindered rotor approximation
|
Pfaendtner, Jim
|
|
2007
|
118 |
5-6 |
p. 881-898
|
artikel
|
| 16 |
Theoretical investigation of the decomposition mechanisms of N-(2-chloroethyl)-N-nitrosourea
|
Lv, Chun-Lin
|
|
2007
|
118 |
5-6 |
p. 973-978
|
artikel
|
| 17 |
Theoretical studies on the reaction of pentafulvenone with water in gas phase and aqueous solvent
|
Liu, Y.
|
|
2007
|
118 |
5-6 |
p. 869-879
|
artikel
|
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