Now showing items 1-5 of 5
SYNTHESIS, CRYSTAL STRUCTURES, HYDROGEN BONDING GRAPH-SETS AND THEORETICAL STUDIES OF NICKEL ( plus II) CO-ORDINATIONS WITH PYRIDINE-2,6-DICARBOXAMIDE OXIME
(UNIV EL OUED, FAC SCIENCE & TECHNOLOGY, 2017)
The pyridine-2,6-dicarboxamide oxime, C7H9N5O2, was Synthesis and characterises with H-1 NMR and FTIR spectroscopy. The reaction of this ligand with nickel (II) perchlorate yielded green crystals of formula [Ni(C7H9N5O2) ...
DFT study on metal-mediated uracil base pair complexes
(ELSEVIER SCIENCE BV, 2017)
The most stable of metal-mediated uracil base pair complexes were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by 6-311++G(d,p) and cc-PVTZ ...
Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation
(ACADEMIC PRESS INC ELSEVIER SCIENCE, 2017)
The mutually corroborated density functional theory (DFT) and molecular dynamics (MD) simulation methodology were employed to evaluate the inhibition performance of three thiourea derivatives (Inhl, Inh2, and Inh3) on ...
The solvent (water) and metal effects on HOMO-LUMO gaps of guanine base pair: A computational study
(ELSEVIER SCIENCE INC, 2017)
The most stable structures of guanine dimer and metal-mediated guanine base pair complexes were determined both in vacuum and solvent (water). Density functional theory (DFT) method is generally used in the calculations. ...
Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine
(SPRINGER/PLENUM PUBLISHERS, 2017)
This research deals with some antiepileptic agents that are used to treat antiepileptic seizures. Stable conformational structures corresponding to potential energy minima for each molecule are determined in the gas phase ...