Molecular electrostatic potential (MEP) maps of the title compounds

Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2,2′-diamino-4,4′-(propane-2,2′-diyl)-Diphenol

MEP (molecular electrostatic potential) surfaces of some representative

Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation, BMC Chemistry

4_one

01.05 Electrostatic Potential Maps, Dipole Moments, and Partial Charges

Molecular Structure, Vibrational Studies and Reactivity Descriptors Analysis of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)Phenol

IUCr) Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2H)-one

σ-Hole and Lone-Pair Hole Interactions in Chalcogen-Containing Complexes: A Comparative Study

Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone

In silico DFT study, molecular docking, and ADMET predictions of cytidine analogs with antimicrobial and anticancer properties. - Abstract - Europe PMC

4_one

Molecular electrostatic potential map (MEP) of compound 1.

Synthesis, structural characterizations, in vitro biological evaluation and computational investigations of pyrazole derivatives as potential antidiabetic and antioxidant agents