Publications by authors named "Sikander Azam"

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Correction: Unveiling the enhanced structural, elastic, mechanical, and optoelectronic properties of BaWO oxygen vacancies and europium doping: a DFT + insight into tailored energy applications.
Shah Hussain, Rajwali Khan, Sikander Azam, Qaiser Rafiq, Mehmoona Nisar

RSC Adv· July 2025

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Unveiling the enhanced structural, elastic, mechanical, and optoelectronic properties of BaWO oxygen vacancies and europium doping: a DFT + insight into tailored energy applications.
Shah Hussain, Raj Wali, Sikander Azam, Qaiser Rafiq, Mehmoona Nisar

RSC Adv· May 2025

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Band structure engineering, optical, transport, and photocatalytic properties of pristine and doped NbO(OH): a systematic DFT study.
Wilayat Khan, Alishba Tariq, Sawera Durrani, Abdul Raziq, Sikander Azam

RSC Adv· January 2025

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Adsorption and solar light activity of noble metal adatoms (Au and Zn) on Fe(111) surface: a first-principles study.
Qaiser Rafiq, Muhammad Tahir Khan, Sardar Sikandar Hayat, Sikander Azam, Amin Ur Rahman

Phys Chem Chem Phys· June 2024

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From Molecules to Devices: Insights into Electronic and Optical Properties of Pyridine-Derived Compounds Using Density Functional Theory Calculations.
Ayyaz Mahmood, Tayyaba Akram, Shenggui Chen, Sikander Azam

J Phys Chem A· February 2024

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Trends in energy and charge transfer in 2D and integrated perovskite heterostructures.
Sikandar Aftab, Muhammad Zahir Iqbal, Hosameldin Helmy Hegazy, Sikander Azam, Fahmid Kabir

Nanoscale· February 2023

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Spin-Dependent First-Principles Study on Optoelectronic Properties of Neodymium Zirconates Pyrochlores NdZrO in Fd-3m and Pmma Phases.
Azhar Qayyum, Sikander Azam, Ali H Reshak, Jehan Akbar, Zeesham Abbas

Molecules· September 2022

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The effect of substitutional doping of Ybon structural, electronic, and optical properties of CsCa(: Cl, Br, I) phosphors: a first-principles study.
Rashid Khan, Kaleem Ur Rahman, Qingmin Zhang, Altaf Ur Rahman, Sikander Azam

J Phys Condens Matter· November 2021

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Proposal of new spinel oxides semiconductors ZnGaO, [ZnGaO]:Mn and Rh: ab-initio calculations and prospects for thermophysical and optoelectronic applications.
Muhammad Irfan, Sikander Azam, Thamraa Alshahrani, Bakhtiar Ul Haq, Tuan V Vu

J Mol Graph Model· December 2020

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Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory.
Sikander Azam, Muhammad Arshad Kamran, Muhammad Waqas Iqbal, Muhammad Irfan, Saman Abdullah

J Mol Model· May 2020

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DFT modeling of thermoelectric and optical features of novel MgSnSe (x = 6%, 12% & 18%).
Sikander Azam, Muhammad Umer, Umer Saeed, Wilayat Khan, Muhammad Irfan

J Mol Graph Model· January 2020

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Electronic structure and optical properties of TaNO: An ab initio study.
Muhammad Irfan, Muhammad Arshad Kamran, Sikander Azam, Muhammad Waqas Iqbal, Thamer Alharbi

J Mol Graph Model· November 2019

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Antileishmanial, DNA Interaction, and Docking Studies of Some Ferrocene-Based Heteroleptic Pentavalent Antimonials.
Muhammad Khawar Rauf, Ummara Shaheen, Faiza Asghar, Amin Badshah, Akhtar Nadhman, Sikander Azam

Arch Pharm (Weinheim)· January 2016

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Distribution of biological databases over lowbandwidth networks.
S Sikander Azam, Shamshad Zarina

Bioinformation· August 2012

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Docking and molecular dynamics simulation studies on glycation-induced conformational changes of human paraoxonase 1.
Ammara Saleem, S Sikander Azam, Shamshad Zarina

Eur Biophys J· February 2012

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Hydrated germanium (II): irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study.
S Sikander Azam, Len Herald V Lim, Thomas S Hofer, Bernhard R Randolf, Bernd M Rode

J Comput Chem· January 2010

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Beryllium(II): the strongest structure-forming ion in water? A QMCF MD simulation study.
S Sikander Azam, Thomas S Hofer, Anirban Bhattacharjee, Len Herald V Lim, Andreas B Pribil

J Phys Chem B· July 2009

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Hydration of sodium(I) and potassium(I) revisited: a comparative QM/MM and QMCF MD simulation study of weakly hydrated ions.
S Sikander Azam, Thomas S Hofer, Bernhard R Randolf, Bernd M Rode

J Phys Chem A· March 2009

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