| 1 |
Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT-GIPAW calculations
Fortino M, Berselli A, Stone-Weiss N, Deng L, Goel A, Du JC, Pedone A
Journal of the American Ceramic Society, 102(12), 7225, 2019 |
| 2 |
A DFT investigation of the dependence of C-13 and F-19 CSA parameters on diameter and surface decorated functional groups in F-SWCNTs
Divya S, Kumari A, Elavarasi SB
Materials Chemistry and Physics, 223, 715, 2019 |
| 3 |
The potential for the indirect crystal structure verification of methyl glycosides based on acetates' parent structures: GIPAW and solid-state NMR approaches
Szeleszczuk L, Gubica T, Zimniak A, Pisklak DM, Dabrowska K, Cyranski MK, Kanska M
Chemical Physics Letters, 686, 7, 2017 |
| 4 |
Effects of structural differences on the NMR chemical shifts in cinnamic acid derivatives: Comparison of GIAO and GIPAW calculations
Szeleszczuk L, Pisklak DM, Zielinska-Pisklak M, Wawer I
Chemical Physics Letters, 653, 35, 2016 |
| 5 |
6-Aminopenicillanic acid revisited: A combined solid state NMR and in silico refinement
de Aguiar DLM, Gil RADS, de Alencastro RB, de Souza EF, Borre LB, Vaiss VD, Leitao AA
Chemical Physics Letters, 660, 214, 2016 |
| 6 |
Structure of nanoconfined LiBH4 from first principles B-11 NMR chemical shifts calculations
Lodziana Z, Blonski P
International Journal of Hydrogen Energy, 39(18), 9842, 2014 |
