1. A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+). (April 2017) Authors: Kaviani, Sadegh; Izadyar, Mohammad; Housaindokht, Mohammad Reza Journal: Computational biology and chemistry Issue: Volume 67(2017) Page Start: 114 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. A DFT study on the metal ion selectivity of deferiprone complexes. (June 2020) Authors: Kaviani, Sadegh; Izadyar, Mohammad; Housaindokht, Mohammad Reza Journal: Computational biology and chemistry Issue: Volume 86(2020) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n = 5, 7, 10) clusters: A DFT benchmark study. (December 2022) Authors: Kaviani, Sadegh; Piyanzina, Irina I.; Nedopekin, Oleg V.; Tayurskii, Dmitrii A. Journal: Materials today communications Issue: Volume 33(2022) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications. (November 2022) Authors: Kaviani, Sadegh; Tayurskii, Dmitrii A.; Nedopekin, Oleg V.; Piyanzina, Irina Journal: Journal of physics and chemistry of solids Issue: Volume 170(2022) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study. (15th October 2016) Authors: Kaviani, Sadegh; Izadyar, Mohammad; Housaindokht, Mohammad Reza Journal: Polyhedron Issue: Volume 117(2016) Page Start: 623 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study. (15th October 2016) Authors: Kaviani, Sadegh; Izadyar, Mohammad; Housaindokht, Mohammad Reza Journal: Polyhedron Issue: Volume 117(2016) Page Start: 623 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations. (15th September 2021) Authors: Sheikhi, Masoome; Shahab, Siyamak; Balali, Ebrahim; Alnajjar, Radwan; Kaviani, Sadegh; Khancheuski, Maksim; Al Saud, Sultan Journal: Bulletin of the Korean Chemical Society Issue: Volume 42:Number 11(2021) Page Start: 1446 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes. (21st April 2021) Authors: Sheikhi, Masoome; Azarakhshi, Fatemeh; Tafreshi, Elnaz Sarabadani; Kaviani, Sadegh; Shahab, Siyamak; Ahmadianarog, Mahin Journal: Bulletin of the Korean Chemical Society Issue: Volume 42:Number 6(2021) Page Start: 878 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗