Ededet A. Eno

TL;DR: In this article , the structural and molecular properties of higher seven-membered and nonaromatic heterocyclic derivatives are analyzed using the ab initio (MP2) method, meta-hybrid (M06-2X) functional, and long-range-separated functionals.

TL;DR: In this paper , the P@MoS2-QD surface was investigated using density functional theory (DFT) computation to understand their mechanistic sensing ability, such as conductivity, selectivity, and sensitivity toward NH3 gas.

TL;DR: In this paper , the authors investigated the structural stability, reactivity, topological analysis, and thermodynamics of 4-methylpridine (4-picoline) based ILs using an advanced computational electronic structure theory technique based on first principle density functional theory.

TL;DR: In this article , the authors used density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory to investigate the frontier molecular orbitals, Fukui reactivity functions, excitation energies, and the natural bond orbital (NBO) analysis for the investigation of the studied compounds.

TL;DR: In this article , first principle density functional theory (DFT) along with molecular docking approach were utilized for the investigation of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone-5 (HTcP) to address some factors that are linked to this phenomenon.