| 1 |
DFT study of the application of polymers cellulose and cellulose acetate for adsorption of metal ions (Cd2+, Cu(2+)and Cr3+) potentially toxic
Reis DT, Ribeiro IHS, Pereira DH
Polymer Bulletin, 77(7), 3443, 2020 |
| 2 |
Stimulation intramolecular F center dot center dot center dot H hydrogen bond by intramolecular N -> Si interaction in Si-fluoro derivatives of 8-mercaptoquinoline: DFT and MP2 calculations
Belyaeva VV, Bolgova YI, Trofimova OM, Albanov AI
Chemical Physics Letters, 715, 293, 2019 |
| 3 |
Influence of substituents on the reduction potential and pK(a) values of beta-diketones tautomers: A theoretical study
Adeniyi AA, Conradie J
Electrochimica Acta, 297, 947, 2019 |
| 4 |
( )Elastic, electronic properties and QTAIM of new H-enriched hydrogen storage material Mg(BH4)(2)center dot(NE3)(2) (NH3BH3)
Li XH, Cui HL, Yong YL, Zhang RZ
International Journal of Hydrogen Energy, 44(14), 7414, 2019 |
| 5 |
Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD
Kamel M, Raissi H, Morsali A, Shahabi M
Applied Surface Science, 434, 492, 2018 |
| 6 |
Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn)
de Oliveira A, de Lima GF, De Abreu HA
Chemical Physics Letters, 691, 283, 2018 |
| 7 |
A computational study on the strength and nature of bifurcated aerogen bonds
Esrafili MD, Sadr-Mousavi A
Chemical Physics Letters, 698, 1, 2018 |
| 8 |
The first theoretical proof of the existence of a hydride-carbene bond
Jablonski M
Chemical Physics Letters, 710, 78, 2018 |
| 9 |
Adsorption of various types of amino acids on the graphene and boron-nitride nano-sheet, a DFT-D3 study
Zhiani R
Applied Surface Science, 409, 35, 2017 |
| 10 |
van der Waals DFT ONIOM study of the adsorption of DNA bases on the Cu(111) nanosurface
Farrokhpour H, Hadadzadeh H, Eskandari K, Movahedi M, Jouypazadeh H
Applied Surface Science, 422, 372, 2017 |
