| 1 |
Hirshfeld surface analysis, vibrational spectra, optical, DFT studies and biological activities of (C7H12N2)(2)[SnCl6]Cl-2 center dot 1.5H(2)O compound
Hajji R, Fersi MA, Hajji S, Hlel F, Ben Ahmed A
Chemical Physics Letters, 722, 160, 2019 |
| 2 |
Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)(2), CB9H10- and CB11H12-
Sethio D, Daku LML, Hagemann H
International Journal of Hydrogen Energy, 42(35), 22496, 2017 |
| 3 |
Can two H-2 molecules be inserted into C-60 - an accurate first -principles exploration of structural, energetic and vibrational properties of the 2H(2)@C-60 complex
Dolgonos GA, Peslherbe GH
Chemical Physics Letters, 663, 104, 2016 |
| 4 |
A theoretical study of the spectroscopic properties of B2H6 and of a series of BxHyz- species (x=1-12, y=3-14, z=0-2): From BH3 to B12H122-
Sethio D, Daku LML, Hagemann H
International Journal of Hydrogen Energy, 41(16), 6814, 2016 |
| 5 |
Reduction of chromia-silica catalysts: A molecular picture
Gierada M, Michorczyk P, Tielens F, Handzlik J
Journal of Catalysis, 340, 122, 2016 |
| 6 |
Crystal Structure and Vibrational Spectra of 3-Chloro-4-Phenyl-6-(Morpholine-4-yl)-Pyridazine by Hartree-Fock and Density Functional Methods
Aydin A, Arslan H, Sukuroglu M, Akkurt M, Buyukgungor O
Molecular Crystals and Liquid Crystals, 606(1), 216, 2015 |
| 7 |
The molecular structures and the relationships between the calculated molecular and observed bulk phase properties of phosphonium-based ionic liquids
Morco RP, Musa AY, Wren JC
Solid State Ionics, 258, 74, 2014 |
| 8 |
DFT study of structural, electronic and vibrational properties of pure (Al2O3)(n) (n=9, 10, 12, 15) and Ni-doped (Al2O3)(n) (n=9, 10) clusters
Zheng XZ, Zhang YH, Huang SP, Liu H, Wang P, Tian HP
Applied Surface Science, 257(15), 6410, 2011 |
| 9 |
Theoretical investigation of CO adsorption on TM-doped (MgO)(12) (TM = Ni, Pd, Pt) nanotubes
Yang MX, Zhang YH, Huang SP, Liu H, Wang P, Tian HP
Applied Surface Science, 258(4), 1429, 2011 |
| 10 |
Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: A first-principles study
Prodhomme PY, Raybaud P, Toulhoat H
Journal of Catalysis, 280(2), 178, 2011 |
