Mapping molecular electrostatic potential (MESP) for fulleropyrrolidine and its derivatives

First principles study of the adsorption of hydrated heavy metals on graphene quantum dots

(2019) H. Abdelsalam et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Investigation of the structural and electronic properties of pristine and Au-embedded MoS2/C60 and WSe2/C60 van der Waals heterostructures: A first-principles study

(2019) Xiaohui Lu et al.   APPLIED SURFACE SCIENCE

A first-principles DFT dispersion-corrected C60/Au(111) Raman study

(2019) Carlos J. Villagómez et al.   COMPUTATIONAL MATERIALS SCIENCE

Comparative study on electronic and optical properties for composition-tunable GaAlAs and InGaAs nanowires from first-principles calculation

(2019) Yu Diao et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

(2018) Hazem Abdelsalam et al.   CHEMICAL PHYSICS LETTERS

DFT results against experimental data for electronic properties of C 60 and C 70 fullerene derivatives

(2018) Zahra Rostami et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Conformational and electronic properties of hydroquinone adsorption on C60 fullerenes: Doping atom, solvent and basis set effects

(2018) Orkun Ergürhan et al.   JOURNAL OF MOLECULAR STRUCTURE

First principles study of edge carboxylated graphene quantum dots

(2018) Hazem Abdelsalam et al.   PHYSICA B-CONDENSED MATTER

Stability and electronic properties of edge functionalized silicene quantum dots: A first principles study

(2018) Hazem Abdelsalam et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

DFT and TD-DFT theoretical studies on photo-induced electron transfer process on [Cefamandole].C60 nano-complex

(2017) Avat Arman Taherpour et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Molecular Spectroscopic Study of Fulleropyrrolidine Carbodithioic Acid

(2014) Hanan Elhaes et al.   Journal of Computational and Theoretical Nanoscience

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

(2010) Felipe A. Bulat et al.   JOURNAL OF MOLECULAR MODELING