Search Results - "UrRehman, Shafiq"

Metal doped fullerene complexes as promising drug delivery materials against COVID-19 by Bibi, Shamsa, Urrehman, Shafiq, Khalid, Laryeb, Yaseen, Muhammad, Khan, Abdul Quyyam, Jia, Ran

“…An outbreak of respiratory disorder caused by coronavirus has been named as coronavirus infection 2019 (COVID-19). To find a specific treatment against this…”
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Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties by Bibi, Amna, Muhammad, Shabbir, UrRehman, Shafiq, Bibi, Shamsa, Bashir, Shahid, Ayub, Khurshid, Adnan, Muhammad, Khalid, Muhammad

“…In the present investigation, quantum chemical calculations have been performed in a systematic way to explore the optoelectronic, charge transfer, and…”
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Structural and computational analysis, spectroscopic and electrochemical elucidation of a Schiff base by Munawar, Khurram Shahzad, Ali, Saqib, Rauf, Abdur, Bibi, Shamsa, Ashfaq, Muhammad, Tahir, Muhammad Nawaz, urRehman, Shafiq, Rasool, Lubna

“…Schiff base 4-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (TPP) was successfully synthesized and characterized by FT-IR, NMR and SC-XRD. Crystal analysis…”
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Insighting the systematic impact of shape, size and substitution of heteroatoms in quinoidal oligomers to tune their optoelectronic properties by Sarwar, Fatima, Muhammad, Shabbir, Shafiq‐urRehman, Bibi, Shamsa, Al-Sehemi, Abdullah G., Algarni, H., Kumar, Santosh

“…In the present investigation, a variety of quinoidal oligomers with different arrangements and distinctive fused shapes of thiophene rings are studied. These…”
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The effect of different aromatic conjugated bridges on optoelectronic properties of diketopyrrolopyrrole-based donor materials for organic photovoltaics by Shafiq UrRehman, Alam, Asma, Bibi, Shamsa, Sadaf, Sana, Khan, Shanza Rauf, Shoaib, Muhammad, Khan, Abdul Qayyum, Khan, Mehwish, UrRehman, Waheed

“…A series of twelve Acceptor-π-Donor-π-Acceptor (A-π-D-π-A) topology-based donor molecules, where diketopyrrolopyrrole (DPP) as donor core unit is connected…”
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Tuning of end-groups in diketopyrrolopyrrole-based acceptors molecules for organic photovoltaics by UrRehman, Shafiq, Aslam, Hammad, Bibi, Shamsa, Jahan, Nazish, Majeed, Muhammad Irfan, Nawaz, Haq, Khan, Samreen Gul, Zhang, Hong-Xing

“…In this computational approach, four small novel acceptor molecules of A2-D-A1-D-A2 type have been designed (S1-S4) by the replacement of terminal acceptor…”
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Designation of efficient diketopyrrolopyrrole based non-fullerene acceptors for OPVs: DFT study by UrRehman, Shafiq, Laraib, Mubashra, Shahzadi, Tania, Bibi, Shamsa, Khan, Samreen Gul, Jia, Ran

“…In this theoretical research, four distinct acceptor molecules (M-M3) having structural configuration A2-D-π-A1-π-D-A2 have been designed through terminal…”
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Engineering of cobalt sulfide (Co5S2) microcubes for selective catalytic hydrogenation of nitroarenes and enhanced calorific value of fuel by Mukhtar, Iqra, Ali, Sarmed, Jamil, Saba, urRehman, Shafiq, Rauf Khan, Shanza

“…[Display omitted] •Effect of temperature on reverse-emulsion synthesis of Co5S2 is studied.•Co5S2 particles are excellent for catalytic reduction of…”
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Exploring the potential of novel phenolic compounds as potential therapeutic candidates against SARS-CoV-2, using quantum chemistry, molecular docking and dynamic studies by Zia, Maimoona, Muhammad, Shabbir, Shafiq-urRehman, Bibi, Shamsa, Abbasi, Sumra Wajid, Al-Sehemi, Abdullah G., Chaudhary, Aijaz Rasool, Bai, Fu Quan

“…[Display omitted] In the current study, the interaction of SARS-CoV-2 protein (A and B chains of nsp13) with different recently synthesized phenolic compounds…”
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Designing the electron push-pull chromophores through the joining of triphenylamine and triphenylborane for efficient nonlinear optical and photovoltaic properties by Muhammad, Shabbir, Khalid, Alishba, urRehman, Shafiq, Bibi, Shamsa, Riaz, Sadia, Alarfaji, Saleh S., Al-Sehemi, Abdullah G., Chaudhry, Aijaz Rasool

“…The benzoxadiazole class of organic compounds demonstrates exceptional versatility, particularly in the realm of nonlinear optical (NLO) materials, where their…”
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Use of hybrid molecular simulation techniques for systematic analysis of polyphenols as promising therapeutic agent against SARS-CoV-2 by Muhammad, Shabbir, UrRehman, Shafiq, Zia, Maimoona, Bibi, Shamsa, Tousif, Muhammad Imran, Hussain, Aftab, Belali, Tareg M., Chaudhry, Aijaz Rasool

“…•Four phenol classes were investigated by focusing on the SARS-CoV-2 proteins Mpro and Nsp9.•A triple hybrid method that combines quantum chemistry, molecular…”
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Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes by Naz, Saman, Bibi, Guria, Jamil, Saba, UrRehman, Shafiq, Bibi, Shamsa, Ali, Sarmed, Khan, Tahreem, Rauf Khan, Shanza, Janjua, Muhammad Ramzan Saeed Ashraf

“…[Display omitted] •Mn-Sn bimetallic nanoparticles are synthesized by sol-gel method.•Spherical shaped bimetallic nanoparticles are formed after…”
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Piperine analogues as dual inhibitors for antibacterial and antiarthritic properties through impact of ligands optimization, docking and water solvation by Muhammad, Shabbir, Zaid, Ariha, Bibi, Shamsa, urRehman, Shafiq, Alshahrani, Mohammad Y., Kumar, Santosh, Tousif, Muhammad Imran, Al-Sehemi, Abdullah G.

“…[Display omitted] •A dual in-silico approach was performed for drug designing of antiarthritic and antibacterial.•Virtual screening of 100 similar compounds…”
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Understanding the role of symmetric/asymmetric curcuminoids in designing efficient optical, nonlinear optical and photovoltaic materials by Muhammad, Shabbir, Riaz, Sadia, urRehman, Shafiq, Bibi, Shamsa, Al-Sehemi, Abdullah G., Algarni, H., Chaudhry, Aijaz Rasool

“…The curcuminoid class of organic compounds is very versatile which possesses applications over vast fields of science and technology. In the present…”
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Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models by Muhammad, Shabbir, Ahmad, Adan, Bibi, Shamsa, urRehman, Shafiq, Al-Sehemi, Abdullah G., Alarfaji, Saleh S., Rasool Chaudhry, Aijaz

“…[Display omitted] •Quantum chemical study is performed to design triphenylamine based compounds.•Compound 1PhDTDZ has the highest third-order NLO…”
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Insighting the functionally modified C60 fullerenes as an efficient nonlinear optical materials: A quantum chemical study by Muhammad, Shabbir, urRehman, Shafiq, Sarwar, Fatima, Bibi, Shamsa, Nadeem, Raziya, Mushtaq, Muhammad Waheed, Al-Sehemi, Abdullah G., Alarfaji, Saleh S., Hussain, Sajjad

“…It is well-known that π-conjugation plays an important role to tune the nonlinear optical (NLO) response of donor-π-conjugated-acceptor compounds. Fullerenes…”
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Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials by urRehman, Shafiq, Fatima, Saliha, Muhammad, Shabbir, Bibi, Shamsa, Munawar, Khurram Shahzad, Al-Sehemi, Abdullah G., Chaudhry, Aijaz Rasool, Adnan, Muhammad

“…Nonlinear optical (NLO) response materials are among the smartest materials of the era and are employed to modulate the phase and frequency of the laser. The…”
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Quantum chemical framework for designing high-performance ladder-shape NLO molecules and study of implicit vs explicit solvent effects on their NLO properties by Bibi, Shamsa, Kaifi, Iqra, Muhammad, Shabbir, urRehman, Shafiq, Al-Sehemi, Abdullah G., Alarfaji, Saleh S., Rasool Chaudhry, Aijaz

“…[Display omitted] •Ladder-shape 7[helicene] derivatives were designed for efficient NLO response.•A larger NLO for [7]HC-5 is attributed to its lowest…”
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Computational prediction for designing novel ketonic derivatives as potential inhibitors for breast cancer: A trade-off between drug likeness and inhibition potency by Muhammad, Shabbir, Zahir, Nimra, Bibi, Shamsa, Alshahrani, Mohammad Y., Shafiq-urRehman, Chaudhry, Aijaz Rasool, Sarwar, Fatima, Tousif, Muhammad Imran

“…Unlike simple molecular screening, a combined hybrid computational methodology has been applied which includes quantum chemical methods, molecular docking, and…”
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DFT analysis of different substitutions on optoelectronic properties of carbazole-based small acceptor materials for Organic Photovoltaics by UrRehman, Shafiq, Anwer, Makhvela, BiBi, Shamsa, Jamil, Saba, Yasin, Muhammad, Rauf Khan, Shanza, Nadeem, Raziya, Ali, Sarmed, Jia, Ran

“…In this present study, we have investigated a series of six new novels A-π-D-π-A type small non-fullerene acceptor molecules to enhance the efficiency of…”
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