32 results for "Sikander Azam"

Theoretical Study Of The Structural, Electronic Structure, Fermi Surface, Electronic Charge Density and Optical Properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)

A.H. Reshak; Sikander Azam

International Journal of Electrochemical Science, Vol. 8 No. 8 · 2013 · English · DOAJ Scopus

We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO4 (Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the…

Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach

Sikander Azam; A.H. Reshak

International Journal of Electrochemical Science, Vol. 8 No. 8 · 2013 · English · DOAJ Scopus

Structural optimization of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid single crystal was performed by minimizing the forces which act on the atoms. The optimized geometry was used to perform the theoretical study of electronic properties, electronic charge density and optical properties…

Deciphering the relational dynamics of AF-2 domain of PAN PPAR through drug repurposing and comparative simulations

Fouzia Gul; Nousheen Parvaiz; Syed Sikander Azam

PLOS ONE, Vol. 18 No. 3 · 2023 · English · PLOS Scopus

Peroxisome proliferator-activated receptors (PPARs) are nuclear receptors, and their activation has been proven to treat mild liver fibrosis, reduce steatosis, inflammation, and the extrahepatic effects of chronic liver disease. Considering the significance of the PPARs, it is targeted for the…

Also available at: DOAJ

Electronic Structure, Electronic Charge Density and Optical Properties Analyses of Rb2Al2B2O7 Compound: DFT Calculation

A.H. Reshak; Z.A. Alahmed; Sikander Azam

International Journal of Electrochemical Science, Vol. 9 No. 2 · 2014 · English · DOAJ Scopus

We have presented an analysis of some important electronic and optical characteristics of the Rb2Al2B2O7 compound, based on the ab initio calculations of its electronic band structure, electronic charge density and dielectric tensor function. The band gap is found to be indirect of about 4.156…

Thermoelectric Properties, Effective Mass, Chemical Bonding, and Optical Properties of 1,3,6-trimetylo-alloxazine: C13H12N4O2

A.H. Reshak; Jan Chyský; Sikander Azam

International Journal of Electrochemical Science, Vol. 9 No. 1 · 2014 · English · DOAJ Scopus

The thermoelectric properties, electronic band structure, density of states, chemical bonding, optical properties, electrons and holes effective mass of 1,3,6-trimetylo-alloxazine are calculated by using the full potential linear augmented plane wave method, based on the density function theory…

Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl- sulfanyl (C13H10O4S)

Sikander Azam; Jiri Bila; H. Kamarudin et al.

International Journal of Electrochemical Science, Vol. 9 No. 1 · 2014 · English · DOAJ Scopus

The atomic positions of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (3MDS) single crystal taken from XRD data were optimized by minimizing the forces. We make use of the optimized geometry as a starting point of the comprehensive theoretical calculations by employing the allelectron…

Senna makki and other active phytochemicals: Myths and realities behind covid19 therapeutic interventions

Naila Zaman; Nousheen Parvaiz; Rabia Farid et al.

PLOS ONE, Vol. 17 No. 6 · 2022 · English · PLOS Scopus

This study aims to investigate the binding potential of chemical compounds of Senna in comparison with the experimentally tested active phytochemicals against SARS-CoV-2 protein targets to assist in prevention of infection by exploring multiple treatment options. The entire set of phytochemicals…

Also available at: DOAJ

Discovery of beta-lactamase CMY-10 inhibitors for combination therapy against multi-drug resistant Enterobacteriaceae

Nousheen Parvaiz; Faisal Ahmad; Wenbo Yu et al.

PLOS ONE, Vol. 16 No. 1 · 2021 · English · PLOS Scopus

β-lactam antibiotics are the most widely used antimicrobial agents since the discovery of benzylpenicillin in the 1920s. Unfortunately, these life-saving antibiotics are vulnerable to inactivation by continuously evolving β-lactamase enzymes that are primary resistance determinants in multi-drug…

Also available at: DOAJ

A first-principles theoretical investigation of the structural, electronic and magnetic properties of cubic thorium carbonitrides ThCxN(1-x)

Muhammad Siddique; Amin Ur Rahman; Azmat Iqbal et al.

Nuclear Engineering and Technology, Vol. 51 No. 5 · 2019 · English · DOAJ Scopus

Besides promising implications as fertile nuclear materials, thorium carbonitrides are of great interest owing to their peculiar physical and chemical properties, such as high density, high melting point, good thermal conductivity. This paper reports first-principles simulation results on the…

Design, Synthesis, and Evaluation of β‑Lactamase Inhibitors as Potential Therapeutics for Antimicrobial Resistance

Sania Batool; Rabia Farid; Syed Sikander Azam et al.

ACS Omega, Vol. 10 No. 49 · 2025 · English · DOAJ Scopus

Molecular insights into pangenome localization and constructs design for Hemophilus influenza vaccine

Naila Zaman; Kainat Gul; Kinza Khurram et al.

Scientific Reports, Vol. 15 No. 1 · 2025 · English · DOAJ Scopus

Abstract Haemophilus influenza, a major contributor to respiratory infections such as pneumonia, meningitis, sinusitis, chronic bronchitis, and acute otitis, poses a significant public health challenge, driven by rising antibiotic resistance particularly among the non-typeable H. influenza (NTHi)…

Engineering multifunctional response in monolayer Fe3O4 via Zr adsorption: from half-metallicity to enhanced piezoelectricity

Sikander Azam; Qaiser Rafiq; Rajwali Khan et al.

Results in Physics, Vol. 80 · 2026 · English · DOAJ Scopus

Two-dimensional (2D) magnetic oxides are increasingly studied for their multifunctional potential in fields like spintronics, optoelectronics, and energy conversion. In this research, we conduct a detailed first-principles study of pure monolayer Fe3O4 and its modification through Zr adsorption at…

Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

Yu Feng; Zhou Cui; Ming-sheng Wei et al.

Applied Sciences, Vol. 8 No. 11 · 2018 · English · DOAJ Scopus

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which…

Zintl germanides for thermoelectric applications: Insights from DFT and Boltzmann transport theory

Souraya Goumri-Said; Sikander Azam; Bakhtiar Ul Haq et al.

Results in Physics, Vol. 69 · 2025 · English · DOAJ Scopus

We present a comprehensive theoretical investigation of the electronic and thermoelectric properties of Zintl germanides AeNiGe (Ae = Mg, Sr, Ba) using density functional theory (DFT) combined with Boltzmann transport theory. Our calculations reveal that all three compounds exhibit metallic…

First-principles investigation of the structural, optoelectronic, and thermoelectric properties of Sr2MgXO6 (X = S, Se) double perovskite materials

Ahmad Ali; Aasim Ullah; Mohamed Karouchi et al.

Scientific Reports, Vol. 16 No. 1 · 2026 · English · DOAJ Scopus

Abstract The physical properties of the chalcogenide-based double perovskites Sr₂MgXO₆ (X = S, Se) were investigated in the cubic phase using first-principles density functional theory. Structural stability was assessed through formation energy analysis and ab initio molecular dynamics simulations…

Mechanical and thermodynamic stability, structural, electronics and magnetic properties of new ternary thorium-phosphide silicides ThSixP1-x: First-principles investigation and prospects for clean nuclear energy applications

Muhammad Siddique; Azmat Iqbal; Amin Ur Rahman et al.

Nuclear Engineering and Technology, Vol. 53 No. 2 · 2021 · English · DOAJ Scopus

Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and…

Dynamics of water-mediated interaction effects on the stability and transmission of Omicron

Naila Zaman; Nousheen Parvaiz; Fouzia Gul et al.

Scientific Reports, Vol. 13 No. 1 · 2023 · English · DOAJ Scopus

Abstract SARS-Cov-2 Omicron variant and its highly transmissible sublineages amidst news of emerging hybrid variants strengthen the evidence of its ability to rapidly spread and evolve giving rise to unprecedented future waves. Owing to the presence of isolated RBD, monomeric and trimeric Cryo-EM…