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Hydration of copper(II) amino acids complexes, lysine, and aspartic acid was studied by DFT and MD simulation methods. The distances between copper
Hydration of copper(II) amino acids complexes, lysine, and aspartic acid was studied by DFT and MD simulation methods. The distances between copper
Electronic properties of graphene-based heterostructuresHeterostructures based on graphene were investigated by using density function theory (DFT
Polarity and Structure of Se-Esters of Diselenophosphinic Acids: Experimental and Theoretical Conformational Analysis in Solution and quantum chemistry (DFT [B3PW91/6-311++G(df,p)]+CPCM). In solution, the studied compounds exist
Unexpected synthesis of novel 2-pyrone derivatives: crystal structures, Hirshfeld surface analysis and computational studies calculated through density functional theory (DFT) by using the hybrid functional B3LYP and basis set 6
Spin splitting in band structures of BiTeX (X=Cl, Br, I) monolayers increases the charge carrier mobility and reliability of the device. Ab initio simulations of BiTeX (X
Synthesis, spectroscopic characterizations, DFT, molecular docking and molecular dynamics simulations of a novel 2-methyl-3H-benzimidazolo[1,2-b][1,2,4]triazepin-4(5H)-one shifts of the title molecule have been performed at DFT/B3LYP method with 6-31 + G(d,p) basis set
Modeling K+ and Ag+ complexation by thiacalix[4]arene amides using DFT: The role of intramolecular hydrogen bonding studied using density functional theory (DFT) in the gas phase. To account for the conformational
Electrochemical, DFT and MD simulation of newly synthesized triazolotriazepine derivatives as corrosion inhibitors for carbon steel in 1 M HCl chemical calculations and molecular dynamics simulations. In agreement with the experimental data
Modeling K+ and Ag+ complexation by thiacalix[4]arene amides using DFT: The role of intramolecular hydrogen bonding studied using density functional theory (DFT) in the gas phase. To account for the conformational
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