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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 ...
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. ...