Molecular Electrostatic Potential Mapping for PANI Emeraldine Salts and Ag@PANI core-shell

Molecular Modeling Applied For Carbon Nano Materials

Molecular Surface Description of Halomethanes and its Relation to Their Physicochemical Properties: A Quantum Chemical Investigation

A QUANTUM CHEMICAL STUDY ON THE INFLUENCE OF THE FRONTIER ORBITAL ENERGIES OF BIO- MOLECULES

Synthesis and Characterization of Poly (vinyl alcohol) / Fullerene C60 Membrane via Chemical and Radiation Crosslinking

The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization

Molecular Engineering of D-π-A Based on 1,3-Dimethoxybenzene π Spacer for Dye-Sensitized Solar Cells

Energy Spectrum of Relativistic Positrons Channeled Through Single-wall Carbon Nanotubes

Density Functional Theory for Exploring the Structural Characteristics and Their Effects on the Antioxidant Properties

Spectroscopic and computational investigation of a novel charge transfer complex via hydrogen bonding between β-cyclodextrin with DDQ and TCNE: NBO, AIM, NLO and DFT analysis