Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response by Atazaz Ahsin, Iqra Ejaz, Sehrish Sarfaraz, Khurshid Ayub, Haitao Ma

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Stacked dimer (C6H6F6)2 Janus based alkalides with ultraviolet transparency and remarkable NLO response by Muhammad Sohaib, Sehrish Sarfaraz, Kaynat Akhtar, Imene Bayach, Nadeem S. Sheikh, Khurshid Ayub

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Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C₂N Surface for Hydrogen Dissociation Reaction by Ahmed Bilal Shah, Sehrish Sarfaraz, Muhammad Yar, Nadeem S. Sheikh, Hassan H. Hammud, Khurshid Ayub

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Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response by Areeg Sajjad, Sehrish Sarfaraz, Annum Ahsan, Imene Bayach, Malai Haniti S. A. Hamid, Nadeem S. Sheikh, Khurshid Ayub

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Structures, Characterization and DFT Studies of Four Novel Nickel Phenanthroline Complexes by Safiah A. Alramadhan, Hassan H. Hammud, Basem F. Ali, Hazem A. Ghabbour, Sehrish Sarfaraz, Khurshid Ayub

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Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach by Yasair S. S. Al-Faiyz, Sehrish Sarfaraz, Muhammad Yar, Sajida Munsif, Adnan Ali Khan, Bin Amin, Nadeem S. Sheikh, Khurshid Ayub

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A three orders of magnitude increase in nonlinear optical response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides by Annum Ahsan, Faiza Fayyaz, Sehrish Sarfaraz, Malai Haniti S.A. Hamid, Natasha A. Keasberry, Khurshid Ayub, Nadeem S. Sheikh

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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 Rabia Perveen, Fiza Latif, Minahil Abbas, Khurshid Ayub, Sehrish Sarfaraz, Muhammad Saeed, Sobia Rana, Mariya Al-Rashida, Muhammad Asif Nawaz, Abdul Hameed

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Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study by Sehrish Sarfaraz, Muhammad Yar, Ajaz Hussain, Ahmed Lakhani, Adnan Gulzar, Muhammad Ans, Umer Rashid, Masroor Hussain, Shabbir Muhammad, Imene Bayach, Nadeem S. Sheikh, Khurshid Ayub

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Synthesis, characterization, enzyme inhibition, antioxidant, anticancer and antimicrobial potential of organotin(IV) derivatives of 4-fluorophenoxyacetic acid by Shahnaz Rahim, Abdul Sadiq, Aneela Javed, Awal Noor, Niaz Muhammad, Mohammad Ibrahim, Sadaf Qayyum, Khurshid Ayub, Nighat Fatima, Sehrish Sarfaraz, Mohammad Assad, Maciej Kubicki

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Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane by Muhammad Sohaib, Hasnain Sajid, Sehrish Sarfaraz, Malai Haniti Sheikh Abdul Hamid, Mazhar Amjad Gilani, Muhammad Ans, Tariq Mahmood, Shabbir Muhammad, Mohammed A. Alkhalifah, Nadeem S. Sheikh, Khurshid Ayub

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Density functional theory, molecular docking, In vitro and In vivo anti-inflammatory investigation of lapachol isolated from Fernandoa adenophylla by Abdur Rauf, Taghrid S. AlOmar, Sehrish Sarfaraz, Khurshid Ayub, Fahad Hussain, Umer Rashid, Najla Almasoud, Abdulaziz S. AlOmar, Gauhar Rehman, Zubair Ahmad, Naveed Muhammad, Zafar Ali Shah, Dorota Formanowicz

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