| 1 |
Atomic and electronic structure of both perfect and nanostructured Ni(111) surfaces: First-principles calculations
Piskunov S, Zvejnieks G, Zhukovskii YF, Bellucci S
Thin Solid Films, 519(11), 3745, 2011 |
| 2 |
Deduction of a three-phase model for the (root 3 x root 3)R30 degrees-Cu2Si/Cu(111) surface alloy
Shuttleworth IG
Applied Surface Science, 256(3), 636, 2009 |
| 3 |
Theoretical prediction of heats of sublimation of energetic materials using pseudo-atomic orbital density functional theory calculations
Hu A, Larade B, Dudiy S, Abou-Rachid H, Lussier LS, Guo H
Propellants Explosives Pyrotechnics, 32(4), 331, 2007 |
| 4 |
A study of the nitrogen NMR spectra of azoles and their solvent dependence
Jaszunski M, Mikkelsen KV, Rizzo A, Witanowski M
Journal of Physical Chemistry A, 104(7), 1466, 2000 |
| 5 |
Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors
Vaara J, Ruud K, Vahtras O, Agren H, Jokisaari J
Journal of Chemical Physics, 109(4), 1212, 1998 |
| 6 |
Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water : A new O-17 absolute shielding scale
Vaara J, Lounila J, Ruud K, Helgaker T
Journal of Chemical Physics, 109(19), 8388, 1998 |
| 7 |
Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory
van Gisbergen SJA, Snijders JG, Baerends EJ
Journal of Chemical Physics, 109(24), 10644, 1998 |
| 8 |
An experimental and theoretical investigation of the olefinic carbon chemical shift tensors in trans-stilbene and Pt(eta(2)-trans-stilbene)(PPh3)(2)
Bernard GM, Wu G, Wasylishen RE
Journal of Physical Chemistry A, 102(18), 3184, 1998 |
| 9 |
Experimental and theoretical ab initio study of the C-13-C-13 spin-spin coupling and H-1 and C-13 shielding tensors in ethane, ethene, and ethyne
Kaski J, Lantto P, Vaara J, Jokisaari J
Journal of the American Chemical Society, 120(16), 3993, 1998 |
| 10 |
Theoretical and experimental study of the C-13 chemical shift tensors of acetone complexed with Bronsted and Lewis acids
Barich DH, Nicholas JB, Xu T, Haw JF
Journal of the American Chemical Society, 120(47), 12342, 1998 |
