| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio theoretical study of luminescence properties of Pr3+-doped Lu2O3
|
Pascual, José Luis
|
|
2011
|
|
3-5 |
p. 545-554
|
artikel
|
| 2 |
Accurate potential energy curves for the group 12 dimers Zn2, Cd2, and Hg2
|
Pahl, Elke
|
|
2011
|
|
3-5 |
p. 651-656
|
artikel
|
| 3 |
Are MCDF calculations 101% correct in the super-heavy elements range?
|
Indelicato, Paul
|
|
2011
|
|
3-5 |
p. 495-505
|
artikel
|
| 4 |
Assessment of higher-order spin–orbit effects on electronic g-tensors of d1 transition-metal complexes by relativistic two- and four-component methods
|
Hrobárik, Peter
|
|
2011
|
|
3-5 |
p. 715-725
|
artikel
|
| 5 |
Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study
|
Krasheninnikov, A. V.
|
|
2011
|
|
3-5 |
p. 625-630
|
artikel
|
| 6 |
Basicity of bisperhalophenyl aurates toward closed-shell metal ions: metallophilicity and additional interactions
|
López-de-Luzuriaga, José M.
|
|
2011
|
|
3-5 |
p. 593-602
|
artikel
|
| 7 |
Bonding in cationic MOHn+ (M = K − La, Hf − Rn; n = 0–2): DFT performances and periodic trends
|
Zhang, Xinhao
|
|
2010
|
|
3-5 |
p. 389-399
|
artikel
|
| 8 |
Calculated tautomeric equilibria and X-ray structures of 2-substituted N-methoxy-9-methyl-9H-purin-6-amines
|
Gundersen, Lise-Lotte
|
|
2010
|
|
3-5 |
p. 349-358
|
artikel
|
| 9 |
Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches
|
Autschbach, Jochen
|
|
2011
|
|
3-5 |
p. 453-466
|
artikel
|
| 10 |
Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations
|
Sun, Qiming
|
|
2011
|
|
3-5 |
p. 423-436
|
artikel
|
| 11 |
Computational characterization of organic photovoltaic devices
|
Shang, Yuan
|
|
2011
|
|
3-5 |
p. 291-301
|
artikel
|
| 12 |
Cyclic dimers of tetrafluorobutatriene
|
Ehm, Christian
|
|
2011
|
|
3-5 |
p. 507-515
|
artikel
|
| 13 |
DFT studies of reductive elimination, C–H activation and β-hydride elimination in alkyl and aryl palladium amine complexes
|
Ryan, Christopher
|
|
2010
|
|
3-5 |
p. 303-312
|
artikel
|
| 14 |
Divalent Pb(0) compounds
|
Takagi, Nozomi
|
|
2011
|
|
3-5 |
p. 615-623
|
artikel
|
| 15 |
Editorial
|
|
|
2011
|
|
3-5 |
p. 271-289
|
artikel
|
| 16 |
Effect of electron correlation on the Pa atom energy levels and electron coupling
|
Mrozik, Michael K.
|
|
2011
|
|
3-5 |
p. 555-559
|
artikel
|
| 17 |
Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy
|
Pagola, Gabriel I.
|
|
2010
|
|
3-5 |
p. 359-366
|
artikel
|
| 18 |
Electric multipole moments, polarizability, and hyperpolarizability of xenon dihydride (HXeH)
|
Maroulis, George
|
|
2010
|
|
3-5 |
p. 437-445
|
artikel
|
| 19 |
Geometries, electronic structures, and excited states of UN2, NUO+, and UO22+: a combined CCSD(T), RAS/CASPT2 and TDDFT study
|
Wei, Fan
|
|
2011
|
|
3-5 |
p. 467-481
|
artikel
|
| 20 |
How accurate are electronic structure methods for actinoid chemistry?
|
Averkiev, Boris B.
|
|
2011
|
|
3-5 |
p. 657-666
|
artikel
|
| 21 |
Hydration of gas-phase ytterbium ion complexes studied by experiment and theory
|
Rutkowski, Philip X.
|
|
2011
|
|
3-5 |
p. 575-592
|
artikel
|
| 22 |
Improved valence basis sets for divalent lanthanide 4f-in-core pseudopotentials
|
Hülsen, Michael
|
|
2010
|
|
3-5 |
p. 367-379
|
artikel
|
| 23 |
Is rhodium tetroxide in the formal oxidation state VIII stable? a quantum chemical and matrix isolation investigation of rhodium oxides
|
Gong, Yu
|
|
2011
|
|
3-5 |
p. 667-676
|
artikel
|
| 24 |
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury
|
Knecht, Stefan
|
|
2011
|
|
3-5 |
p. 631-650
|
artikel
|
| 25 |
NMR shielding constants in hydrogen molecule isotopomers
|
Jaszuński, Michał
|
|
2010
|
|
3-5 |
p. 325-330
|
artikel
|
| 26 |
Nuclear magnetic resonance parameters in water dimer
|
Pennanen, Teemu S.
|
|
2010
|
|
3-5 |
p. 313-324
|
artikel
|
| 27 |
On the stability and lifetime of GaO2+ in the gas phase
|
Corral, Inés
|
|
2010
|
|
3-5 |
p. 401-407
|
artikel
|
| 28 |
Quantitative vibronic coupling calculations: the formyloxyl radical
|
Klein, Kerstin
|
|
2011
|
|
3-5 |
p. 527-543
|
artikel
|
| 29 |
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf–Cn
|
Dyall, Kenneth G.
|
|
2011
|
|
3-5 |
p. 603-613
|
artikel
|
| 30 |
Relativistic effects in low-lying electronic states of iron
|
Demovič, Lukáš
|
|
2011
|
|
3-5 |
p. 561-566
|
artikel
|
| 31 |
Relativistic effects on the shielding of SnH2XY and PbH2XY (X, Y = F, Cl, Br and I) heavy atom–containing molecules
|
Melo, Juan I.
|
|
2011
|
|
3-5 |
p. 483-494
|
artikel
|
| 32 |
Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals
|
Bast, Radovan
|
|
2011
|
|
3-5 |
p. 685-699
|
artikel
|
| 33 |
Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms
|
Nakashima, Hiroyuki
|
|
2011
|
|
3-5 |
p. 567-574
|
artikel
|
| 34 |
Simulations of 129Xe NMR chemical shift of atomic xenon dissolved in liquid benzene
|
Standara, Stanislav
|
|
2011
|
|
3-5 |
p. 677-684
|
artikel
|
| 35 |
Spin–orbit ab initio study of two low-lying states of chloroiodomethane cation
|
Kim, Joonghan
|
|
2010
|
|
3-5 |
p. 343-347
|
artikel
|
| 36 |
Structural and electronic trends among group 15 polyhedral fullerenes
|
Karttunen, Antti J.
|
|
2010
|
|
3-5 |
p. 413-422
|
artikel
|
| 37 |
The nuclear quadrupole moments of 191,193,195,197Pb and 139La
|
Itkin, Igor
|
|
2011
|
|
3-5 |
p. 409-412
|
artikel
|
| 38 |
Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides
|
Fliegl, Heike
|
|
2011
|
|
3-5 |
p. 701-713
|
artikel
|
| 39 |
Theoretical study of the bent U(η8-C8H8)2(CN)− complex
|
Clavaguéra, Carine
|
|
2011
|
|
3-5 |
p. 447-452
|
artikel
|
| 40 |
Theoretical study of the interaction between Pt(0) and MPH3+ fragments in complexes of the [Pt3 (μ-CO)3(PH3)3]–MPH3+ (M = Cu+, Au+, Ag+) type
|
Donoso, Daniela
|
|
2010
|
|
3-5 |
p. 381-387
|
artikel
|
| 41 |
The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions
|
Peng, Daoling
|
|
2011
|
|
3-5 |
p. 517-525
|
artikel
|
| 42 |
Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations
|
Seth, Michael
|
|
2010
|
|
3-5 |
p. 331-342
|
artikel
|
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