Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C3N4): DFT calculation

Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X=S, Se): DFT study

(2013) A.H. Reshak et al.   MATERIALS RESEARCH BULLETIN

Tubular graphitic-C3N4: a prospective material for energy storage and green photocatalysis

(2013) Muhammad Tahir et al.   Journal of Materials Chemistry A

Band gap calculations of the semiconductor BNxP1−x using modified Becke–Johnson approximation

(2012) M. Benkraouda et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Linear and nonlinear optical susceptibilities and hyperpolarizability of borate LiNaB4O7 single crystals: Theory and experiment

(2012) Ali Hussain Reshak et al.   JOURNAL OF APPLIED PHYSICS

Energy gaps and optical properties of ferromagnetic semiconductors and : Improved density-functional-theory study

(2012) San-Dong Guo et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In2GeS6: experiment and theory

(2012) A. H. Reshak et al.   JOURNAL OF MATERIALS SCIENCE

Structural, electronic properties and charge density distribution of the LiNaB4O7: Theory and experiment

(2012) Ali Hussain Reshak et al.   MATERIALS CHEMISTRY AND PHYSICS

First principles calculations of Cd and Zn chalcogenides with modified Becke–Johnson density potential

(2012) H. Hakan Gürel et al.   SUPERLATTICES AND MICROSTRUCTURES

Comparing modern density functionals for conjugated polymer band structures: Screened hybrid, Minnesota, and Rung 3.5 approximations

(2011) Benjamin G. Janesko   JOURNAL OF CHEMICAL PHYSICS

Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations

(2011) Bryan M. Wong et al.   Journal of Physical Chemistry C

Adsorption of gas molecules on transition metal embedded graphene: a search for high-performance graphene-based catalysts and gas sensors

(2011) Miao Zhou et al.   NANOTECHNOLOGY

Corrugated layered heptazine-based carbon nitride: the lowest energy modifications of C3N4 ground state

(2009) J. Gracia et al.   JOURNAL OF MATERIALS CHEMISTRY

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

From Triazines to Heptazines: Deciphering the Local Structure of Amorphous Nitrogen-Rich Carbon Nitride Materials

(2008) James R. Holst et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A metal-free polymeric photocatalyst for hydrogen production from water under visible light

(2008) Xinchen Wang et al.   NATURE MATERIALS