| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An improved iterative solution to solve the electrostatic problem in the polarizable continuum model
|
Pomelli, Christian Silvio
|
|
2001
|
105 |
6 |
p. 446-451
|
artikel
|
| 2 |
A theoretical study of the copper–cysteine bond in blue copper proteins
|
Ryde, Ulf
|
|
2001
|
105 |
6 |
p. 452-462
|
artikel
|
| 3 |
Excitation energies, electron affinities and ionization potentials of the transition metals V, Cr and Mn
|
Osanai, You
|
|
2001
|
105 |
6 |
p. 437-445
|
artikel
|
| 4 |
Finding transition states using reduced potential-energy surfaces
|
Bofill, Josep Maria
|
|
2001
|
105 |
6 |
p. 463-472
|
artikel
|
| 5 |
Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set
|
Halls, Mathew D.
|
|
2001
|
105 |
6 |
p. 413-421
|
artikel
|
| 6 |
Möbius strip versus linear and cyclic polyacenes: a Hückel and semiempirical investigation
|
Guillaume, Maxime
|
|
2001
|
105 |
6 |
p. 431-436
|
artikel
|
| 7 |
Near-degeneracy corrections for second-order perturbation theory: comparison of two approaches
|
Szabados, Ágnes
|
|
2001
|
105 |
6 |
p. 408-412
|
artikel
|
| 8 |
Relativistic virial theorem for atoms
|
Matsuoka, Osamu
|
|
2001
|
105 |
6 |
p. 473-476
|
artikel
|
| 9 |
Symmetry-adapted integrals over many-electron basis functions and operators
|
Dahle, P.
|
|
2001
|
105 |
6 |
p. 401-407
|
artikel
|
| 10 |
Theoretical analysis of some substituted imine–enamine tautomerism
|
Pérez, Patricia
|
|
2001
|
105 |
6 |
p. 422-430
|
artikel
|
| 11 |
Transition state for intramolecular C–H bond cleavage in [(LCu)2(μ-O)2]2+ (L = 1,4,7-tribenzyl-1,4,7-triazacyclononane)
|
Cramer, Christopher J.
|
|
2001
|
105 |
6 |
p. 477-480
|
artikel
|
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