Search Results - "Ayub, Khurshid"

High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight by Ullah, Faizan, Ayub, Khurshid, Mahmood, Tariq

“…For ever-growing demand of clean and renewable energy resources, finding a low-cost, earth abundant, and an efficient electrocatalyst to replace platinum-based…”
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Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study by Sajid, Hasnain, Khan, Sidra, Ayub, Khurshid, Mahmood, Tariq

“…Chemical warfare agents (CWAs) are highly poisonous and their presence may cause diverse effects not only on living organisms but also on environment…”
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Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells by Ans, Muhammad, Manzoor, Farah, Ayub, Khurshid, Nawaz, Faisal, Iqbal, Javed

“…Three acceptor-donor-acceptor (A-D-A)-type small donor molecules ( M1 , M2 and M3 ) were evaluated for optoelectronic properties through density functional…”
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Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer's Inhibitors by Khan, Shoaib, Ullah, Hayat, Taha, Muhammad, Rahim, Fazal, Sarfraz, Maliha, Iqbal, Rashid, Iqbal, Naveed, Hussain, Rafaqat, Ali Shah, Syed Adnan, Ayub, Khurshid, Albalawi, Marzough Aziz, Abdelaziz, Mahmoud A, Alatawi, Fatema Suliman, Khan, Khalid Mohammed

“…Alzheimer's disease is a major public brain condition that has resulted in many deaths, as revealed by the World Health Organization (WHO). Conventional…”
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DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties by Ishaq, Muhammad, Shehzad, Rao Aqil, Yaseen, Muhammad, Iqbal, Saleem, Ayub, Khurshid, Iqbal, Javed

“…The concern of the present study is to investigate the nonlinear optical properties of superhalogen-doped borophene owing to its broad applications. The first…”
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Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells by Rasool, Alvina, Zahid, Saba, Ans, Muhammad, Muhammad, Shabbir, Ayub, Khurshid, Iqbal, Javed

“…This quantum mechanical study focuses on the designing of twelve (MPAM1–MPAM12) bithieno thiophene (BTTI) central core-based small molecules to explore…”
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Mechanochemical Transformation of CF3 Group: Synthesis of Amides and Schiff Bases by Mkrtchyan, Satenik, Jakubczyk, Michał, Lanka, Suneel, Yar, Muhammad, Ayub, Khurshid, Shkoor, Mohanad, Pittelkow, Michael, Iaroshenko, Viktor O.

“…We communicate two mild, solvent‐free mechanochemical coupling transformations of CF3 group with nitro compounds into amides or Schiff bases employing Ytterbia…”
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Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials: A DFT Study by Arshad, Yasir, Asghar, Maria, Yar, Muhammad, Bibi, Tamseela, Ayub, Khurshid

“…In the current study, the exohedral doping of transition metals (TMs) in B 12 N 12 nanocages is explored as a new approach to enhance the NLO response and…”
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Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 by Ayub, Khurshid, Muhammad, Shabbir, Mehboob, Muhammad Yasir, Hussain, Riaz, Hussain, Abdullah Ijaz, Chatha, Shahzad Ali Shahid, Hussain, Shahid, Ahmad, Zaheer

“…Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized…”
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Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study by Hussain, Shahid, Hussain, Riaz, Mehboob, Muhammad Yasir, Chatha, Shahzad Ali Shahid, Hussain, Abdullah Ijaz, Umar, Ali, Khan, Muhammad Usman, Ahmed, Mahmood, Adnan, Muhammad, Ayub, Khurshid

“…Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl2) on pure and…”
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A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability by Baloach, Rimsha, Ayub, Khurshid, Mahmood, Tariq, Asif, Anila, Tabassum, Sobia, Gilani, Mazhar Amjad

“…Nonlinear optical materials have gained immense scientific interest in the recent times owing to their vast applications in various fields. Continuous strides…”
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Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications by Kosar, Naveen, Ayub, Khurshid, Gilani, Mazhar Amjad, Arshad, Muhammad, Mahmood, Tariq

“…Herein, we examined the nonlinear optical properties of thia[7&8]circulenes ( 1 – 18 ). Circulenes are the building blocks of various nanomaterials such as…”
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Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study by Alkhalifah, Mohammed A, Yar, Muhammad, Bayach, Imene, Sheikh, Nadeem S, Ayub, Khurshid

“…Continuous studies are being carried out to explore new methods and carrier surfaces for target drug delivery. Herein, we report the covalent triazine…”
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Electronic structure of polythiophene gas sensors for chlorinated analytes by Ashraf, Ayesha, Farooq, Umar, Farooqi, Bilal Ahmad, Ayub, Khurshid

“…Density functional theory studies are performed to investigate the response of polythiophene as a sensor for chlorinated gaseous analytes. Interaction of…”
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Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study by Arshad, Muhammad Nadeem, Bibi, Aisha, Mahmood, Tariq, Asiri, Abdullah M, Ayub, Khurshid

“…We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step…”
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Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study by Bayach, Imene, Ahsin, Atazaz, Majid, Safi Ullah, Rashid, Umer, Sheikh, Nadeem S., Ayub, Khurshid

“…Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the…”
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Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation by Sohail, Uroosa, Ullah, Faizan, Binti Zainal Arfan, Nur Hazimah, Abdul Hamid, Malai Haniti Sheikh, Mahmood, Tariq, Sheikh, Nadeem S, Ayub, Khurshid

“…The toxicity of transition metals, including copper(II), manganese(II), iron(II), zinc(II), hexavalent chromium, and cobalt(II), at elevated concentrations…”
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Sensing Behavior of Pristine and TM-decorated Zn12O12 Nanocage Towards Toxic Formaldehyde, Phosgene and Thiophosgene Gases by Munsif, Sajida, Ayub, Khurshid, Nur-e-Alam, Mohammad, Ahmed, Sarfaraz, Ahmad, Aftab, Ul-Haq, Zaheer

“…The theoretical examination of the interaction among formaldehyde, phosgene, and thiophosgene molecules on both pristine Zn 12 O 12 nanocage and TM-decorated…”
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Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts by Bayach, Imene, Sarfaraz, Sehrish, Sheikh, Nadeem S, Alamer, Kawther, Almutlaq, Nadiah, Ayub, Khurshid

“…Zigzag molecular nanobelts have recently captured the interest of scientists because of their appealing aesthetic structures, intriguing chemical reactivities,…”
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Optimization study and application of box-behnken model for probing eggshell supported transition metals based catalysts to synthesize hydrazone & dihydropyrimidinones by Perveen, Rabia, Latif, Fiza, Abbas, Minahil, Ayub, Khurshid, Sarfaraz, Sehrish, Saeed, Muhammad, Rana, Sobia, Al-Rashida, Mariya, Nawaz, Muhammad Asif, Hameed, Abdul

“…Solid supported catalysts have several synthetic applications. Herein, finely ground eggshells were used as a solid support for the preparation of transition…”
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