| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Additive intermolecular potentials from ab initio calculations: trends in Rg2–dihalogen van der Waals trimers
|
Diez-Pardos, Carmen
|
|
2007
|
118 |
3 |
p. 511-517
|
artikel
|
| 2 |
Application of the Colle–Salvetti model to the uniform electron gas
|
Moscardó, Federico
|
|
2007
|
118 |
3 |
p. 631-635
|
artikel
|
| 3 |
A re-statement of the Hohenberg–Kohn theorem and its extension to finite subspaces
|
Pino, Ramiro
|
|
2007
|
118 |
3 |
p. 557-561
|
artikel
|
| 4 |
Atomic many-body effects in the 4f XPS of the U5+ and U4+ cations: part II: consequences of orbital relaxation
|
Bagus, Paul S.
|
|
2007
|
118 |
3 |
p. 495-502
|
artikel
|
| 5 |
Average inner and outer radii in singly-excited 1snl states of the He atom
|
Matsuyama, Hisashi
|
|
2007
|
118 |
3 |
p. 643-647
|
artikel
|
| 6 |
Charge-charge and cation-π interactions in ligand binding to G protein-coupled receptors
|
Dölker, N.
|
|
2007
|
118 |
3 |
p. 579-588
|
artikel
|
| 7 |
Chemical forces in terms of the electron density
|
Fernández Rico, J.
|
|
2007
|
118 |
3 |
p. 709-721
|
artikel
|
| 8 |
Dedication
|
Rico, Jaime Fernández
|
|
2007
|
118 |
3 |
p. 449
|
artikel
|
| 9 |
Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: the role of entropy of association
|
Crespo-Otero, Rachel
|
|
2007
|
118 |
3 |
p. 649-663
|
artikel
|
| 10 |
Externally steered relaxation of tight polyethylene tangles with different initial knot topologies
|
Arteca, Gustavo A.
|
|
2007
|
118 |
3 |
p. 549-556
|
artikel
|
| 11 |
Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain
|
Gil, Adrià
|
|
2007
|
118 |
3 |
p. 589-595
|
artikel
|
| 12 |
Harmonic oscillators in relativistic quantum mechanics
|
Karwowski, Jacek
|
|
2007
|
118 |
3 |
p. 519-525
|
artikel
|
| 13 |
He photoionization: βN and σN below N = 5 and 6 thresholds
|
Argenti, Luca
|
|
2007
|
118 |
3 |
p. 485-493
|
artikel
|
| 14 |
Homage
|
Huzinaga, Sigeru
|
|
2007
|
118 |
3 |
p. 451-452
|
artikel
|
| 15 |
Influence of electronic correlation in monoelectronic density in p-space
|
Miguel, Beatriz
|
|
2007
|
118 |
3 |
p. 723-732
|
artikel
|
| 16 |
Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections
|
Clementi, Enrico
|
|
2007
|
118 |
3 |
p. 453-471
|
artikel
|
| 17 |
Modeling the reaction mechanisms for redox regulation of protein tyrosine phosphatase 1B activity
|
Liu, Ning
|
|
2007
|
118 |
3 |
p. 573-578
|
artikel
|
| 18 |
Multiresolution potential energy surfaces for vibrational state calculations
|
Yagi, Kiyoshi
|
|
2007
|
118 |
3 |
p. 681-691
|
artikel
|
| 19 |
Non-alkane behavior of cyclopropane and its derivatives: characterization of unconventional hydrogen bond interactions
|
Galano, Annia
|
|
2007
|
118 |
3 |
p. 597-606
|
artikel
|
| 20 |
On the application of the counterpoise correction for the basis set superposition error in geometry optimization calculations of molecular systems: some inconsistent results
|
Barrientos, C.
|
|
2007
|
118 |
3 |
p. 733-738
|
artikel
|
| 21 |
Order-N and embedded-cluster first-principles DFT calculations using SIESTA/Mosaico
|
Seijo, Luis
|
|
2007
|
118 |
3 |
p. 541-547
|
artikel
|
| 22 |
4p2 resonances in photoionization from 4s4p levels in neutral zinc
|
Froese Fischer, Charlotte
|
|
2007
|
118 |
3 |
p. 623-630
|
artikel
|
| 23 |
Relativistic calculations on the ground and excited states of AgH and AuH in cylindrical harmonic confinement
|
Lo, John M. H.
|
|
2007
|
118 |
3 |
p. 607-622
|
artikel
|
| 24 |
Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation
|
Zhang, Yue
|
|
2007
|
118 |
3 |
p. 693-707
|
artikel
|
| 25 |
Solutions to the Quantum QSPR problem in molecular spaces
|
Carbó-Dorca, Ramon
|
|
2007
|
118 |
3 |
p. 673-679
|
artikel
|
| 26 |
The contracted Schrödinger equation methodology: study of the third-order correlation effects
|
Valdemoro, C.
|
|
2007
|
118 |
3 |
p. 503-509
|
artikel
|
| 27 |
Theoretical investigation of excited states of molecules. An application on the nitrogen molecule
|
San Fabián, E.
|
|
2007
|
118 |
3 |
p. 637-642
|
artikel
|
| 28 |
Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al
|
Alkorta, Ibon
|
|
2007
|
118 |
3 |
p. 533-539
|
artikel
|
| 29 |
The separation of electronic and nuclear motion in the diatomic molecule
|
Sutcliffe, Brian T
|
|
2007
|
118 |
3 |
p. 563-571
|
artikel
|
| 30 |
Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration
|
Malli, Gulzari L.
|
|
2007
|
118 |
3 |
p. 473-482
|
artikel
|
| 31 |
Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration
|
Malli, Gulzari L.
|
|
2007
|
118 |
3 |
p. 483
|
artikel
|
| 32 |
Transition metal impurities in wide gap materials: are the electronic properties well described through the ligand field theory?
|
Moreno, M.
|
|
2007
|
118 |
3 |
p. 665-671
|
artikel
|
| 33 |
Vertical excitation energies to valence states of DMS and DMSO
|
Mondéjar, V. Pérez
|
|
2007
|
118 |
3 |
p. 527-531
|
artikel
|
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