@article{Maqbool2024,

title = {Finely tuned energy gaps in host-guest complexes: Insights from belt[14]pyridine and fullerene-based nano-Saturn systems},

author = {Maria Maqbool and Annum Ahsan and Faizan Ullah and Ahmed Lakhani and Nadeem S. Sheikh and Tariq Mahmood and Mazhar Amjad Gilani and Khurshid Ayub},

doi = {10.1016/j.diamond.2024.111686},

issn = {0925-9635},

year  = {2024},

date = {2024-12-00},

journal = {Diamond and Related Materials},

volume = {150},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2023,

title = {Potential of first row transition metal decorated graphtriyne quantum dots as single atom catalysts towards hydrogen evolution reaction (HER)},

author = {Faizan Ullah and Mazhar Amjad Gilani and Muhammad Imran and Khurshid Ayub and Tariq Mahmood},

url = {https://ctcrl.com/wp-content/uploads/2023/12/Potential-of-first-row-transition-metal-decorated-graphtriyne-quantum-dots-as-single-atom-catalysts-towards-hydrogen-evolution.pdf, PDF},

doi = {10.1088/1402-4896/ad01f6},

issn = {1402-4896},

year  = {2023},

date = {2023-11-01},

urldate = {2023-11-01},

journal = {Phys. Scr.},

volume = {98},

number = {11},

publisher = {IOP Publishing},

abstract = {To advance the clean energy systems based on hydrogen, highly efficient and low-cost electrocatalysts for the hydrogen evolution reaction (HER) are of paramount importance. In recent years, single atoms embedded within 2-dimensional (2D) material substrates have emerged as exceptional catalysts for HER. Graphtriyne, a 2D material due to its novel electronic properties is a promising substrate for development of single atom catalysts. In this study, we employed density functional theory (DFT) simulations to investigate the potential of transition metals (Fe, Co, Ni, Cu, and Zn) anchored on graphtriyne quantum dot as single atom catalysts (SACs) for HER. Our results revealed that Zn and Ni SACs anchored on graphtriyne quantum dot exhibit excellent HER performance. Additionally, we calculated total density of states (TDOS), partial density of states (PDOS), HOMO, LUMO energies and HOMO–LUMO energy gap for the proposed SACs. Our work presents a promising approach for the development of HER catalysts, utilizing graphtriyne quantum dot as support material and transition metal atoms (Fe, Co, Ni, Cu, and Zn) as the single atom centers.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahsin2022remarkable,

title = {Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study},

author = {Atazaz Ahsin and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Journal of Nanostructure in Chemistry},

volume = {12},

number = {4},

pages = {529--545},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{asif2022first,

title = {A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake},

author = {Misbah Asif and Hasnain Sajid and Khurshid Ayub and Muhammad Ans and Tariq Mahmood},

url = {https://ctcrl.com/wp-content/uploads/2023/12/1-s2.0-S002236972100411X-main.pdf, PDF},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Journal of Physics and Chemistry of Solids},

volume = {160},

pages = {110345},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bano2022face,

title = {Face specific doping of Janus all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses},

author = {Rehana Bano and Muhammad Arshad and Tariq Mahmood and Khurshid Ayub and Ahsan Sharif and Shagufta Perveen and Sobia Tabassum and Jucai Yang and Mazhar Amjad Gilani},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Physics and Chemistry of Solids},

volume = {160},

pages = {110361},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hussnain2022shedding,

title = {Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene},

author = {Muhammad Hussnain and Rao Aqil Shehzad and Shabbir Muhammad and Javed Iqbal and Abdullah G Al-Sehemi and Saleh S Alarfaji and Khurshid Ayub and Muhammad Yaseen},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Modeling},

volume = {28},

number = {2},

pages = {1--10},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kosar2022remarkable,

title = {Remarkable nonlinear optical response of Mn@ C20 (M= Na & K and n= 1--6); a DFT outcome},

author = {Naveen Kosar and Hira Tahir and Khurshid Ayub and Mazhar Amjad Gilani and Muhammad Imran and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {138},

pages = {106269},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahsin2022superalkali,

title = {Superalkali-based alkalides Li3O@[12-crown-4] M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study},

author = {Atazaz Ahsin and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {138},

pages = {106254},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{asif2022nano,

title = {Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach},

author = {Misbah Asif and Hasnain Sajid and Khurshid Ayub and Adnan Ali Khan and Rashid Ahmad and Muhammad Ans and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Graphics and Modelling},

volume = {111},

pages = {108078},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{shafiq2022dft,

title = {DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior},

author = {Saqib Shafiq and Rao Aqil Shehzad and Muhammad Yaseen and Khurshid Ayub and Ali Raza Ayub and Javed Iqbal and Khaled H Mahmoud and Zeinhom M El-Bahy},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Structure},

volume = {1251},

pages = {131934},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sarfaraz2022covalent,

title = {Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants},

author = {Sehrish Sarfaraz and Muhammad Yar and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {139},

pages = {106334},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{rasool2022experimental,

title = {Experimental and Theoretical investigations on (E)-3-(4-ethoxyphenyl)-1-(2-(trifluoromethyl) phenyl) prop-2-en-1-one and (E)-3-(naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl) prop-2-en-1-one: DNA binding, Urease inhibition and Promising NLO response},

author = {Faiz Rasool and Ajaz Hussain and Khurshid Ayub and Muhammad Tariq and Khalid Mahmood and Sammer Yousuf and Muhammad Yar and Muhammad Khalid and Hafiza Saba Samreen and Mehreen Lateef and others},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Structure},

volume = {1253},

pages = {132194},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahsin2022germanium,

title = {Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study},

author = {Atazaz Ahsin and Ahmed Bilal Shah and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {RSC advances},

volume = {12},

number = {1},

pages = {365--377},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ashraf2022theoretical,

title = {Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites},

author = {Ayesha Ashraf and John M Herbert and Shabbir Muhammad and Bilal Ahmad Farooqi and Umar Farooq and Muhammad Salman and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {ACS omega},

volume = {7},

number = {2},

pages = {2260--2274},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{rafiq2022novel,

title = {Novel Star-Shaped Benzotriindole-Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High-Performance Organic Solar Cells},

author = {Arooza Rafiq and Riaz Hussain and Muhammad Usman Khan and Muhammad Yasir Mehboob and Muhammad Khalid and Mohammed Mujahid Alam and Muhammad Imran and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Energy Technology},

volume = {10},

number = {3},

pages = {2100751},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahsan2022enhanced,

title = {Enhanced non-linear optical response of calix [4] pyrrole complexant based earthides in the presence of oriented external electric field},

author = {Annum Ahsan and Sehrish Sarfaraz and Faiza Fayyaz and Maria Asghar and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Liquids},

volume = {350},

pages = {118504},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kanwal2022dft,

title = {DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell},

author = {Noureen Kanwal and Riaz Hussain and Abdul Sattar and Mohammed A Assiri and Muhammad Imran and Ajaz Hussain and Mirza Arfan Yawer and Muhammad Yasir Mehboob and Muhammad Khalid and Khurshid Ayub and others},

year  = {2022},

date = {2022-01-01},

journal = {Optical and Quantum Electronics},

volume = {54},

number = {9},

pages = {1--20},

publisher = {Springer US},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bano2022superalkali,

title = {Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices},

author = {Rehana Bano and Muhammad Arshad and Tariq Mahmood and Khurshid Ayub and Ahsan Sharif and Sobia Tabassum and Mazhar Amjad Gilani},

year  = {2022},

date = {2022-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {143},

pages = {106518},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sarfaraz2022dft,

title = {DFT investigation of adsorption of nitro-explosives over C2N surface: Highly selective towards trinitro benzene},

author = {Sehrish Sarfaraz and Muhammad Yar and Adnan Ali Khan and Rashid Ahmad and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Liquids},

volume = {352},

pages = {118652},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{gul2022permeability,

title = {Permeability of boron-and nitrogen-doped graphene nanoflakes for protium/deuterium ions},

author = {Iram Gul and Muhammad Yar and Arsalan Ahmed and Muhammad Ali Hashmi and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {RSC advances},

volume = {12},

number = {7},

pages = {3883--3891},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sarfaraz2022computational,

title = {Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor},

author = {Sehrish Sarfaraz and Muhammad Yar and Muhammad Ans and Mazhar Amjad Gilani and Ralf Ludwig and Muhammad Ali Hashmi and Masroor Hussain and Shabbir Muhammad and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {RSC advances},

volume = {12},

number = {7},

pages = {3909--3923},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{asif2022highly,

title = {Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-$pi$-acceptor (D-$pi$-A) quantum dots},

author = {Misbah Asif and Hasnain Sajid and Khurshid Ayub and Mazhar Amjad Gilani and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {Polyhedron},

volume = {215},

pages = {115695},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahsin2022m,

title = {M@[12-crown-4] and M@[15-crown-5] where (M= Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response},

author = {Atazaz Ahsin and Tabish Jadoon and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Physica E: Low-dimensional Systems and Nanostructures},

volume = {140},

pages = {115170},

publisher = {North-Holland},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{zahid2022silver,

title = {Silver cluster doped graphyne (GY) with outstanding non-linear optical properties},

author = {Saba Zahid and Alvina Rasool and Ali Raza Ayub and Khurshid Ayub and Javed Iqbal and MS Al-Buriahi and Norah Alwadai and HH Somaily},

year  = {2022},

date = {2022-01-01},

journal = {RSC advances},

volume = {12},

number = {9},

pages = {5466--5482},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{yaqoob2022optimized,

title = {Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight},

author = {Junaid Yaqoob and Tariq Mahmood and Khurshid Ayub and Sobia Tabassum and Ather Farooq Khan and Shagufta Perveen and Jucai Yang and Mazhar Amjad Gilani},

year  = {2022},

date = {2022-01-01},

journal = {The European Physical Journal Plus},

volume = {137},

number = {2},

pages = {233},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sattar2022potential,

title = {Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach},

author = {Naila Sattar and Hasnain Sajid and Sobia Tabassum and Khurshid Ayub and Tariq Mahmood and Mazhar Amjad Gilani},

year  = {2022},

date = {2022-01-01},

journal = {Science of The Total Environment},

volume = {824},

pages = {153858},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{mehboob2022first,

title = {First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-$pi$-A configured optoelectronic materials for bulk heterojunction solar cells},

author = {Muhammad Yasir Mehboob and Muhammad Usman Khan and Riaz Hussain and Muhammad Khalid and Junaid Yaqoob and Rafia Rehman and Muhammad Bilal Ahmed Siddique and Mohammed Mujahid Alam and Muhammad Imran and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Physica B: Condensed Matter},

volume = {633},

pages = {413769},

publisher = {North-Holland},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahsan2022therapeutic,

title = {Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study},

author = {Faiza Ahsan and Muhammad Yar and Adnan Gulzar and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Nanostructure in Chemistry},

pages = {1--14},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{khan2022quantum,

title = {Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications},

author = {Saira Khan and Riaz Hussain and Abdul Satar and Mohammed A Assiri and Muhammad Imran and Ajaz Hussain and Mirza Arfan Yawer and Muhammad Yasir Mehboob and Sajjad Hussain and Muhammad Khalid and others},

year  = {2022},

date = {2022-01-01},

journal = {Journal of molecular modeling},

volume = {28},

number = {3},

pages = {1--15},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ishfaq2022enhancement,

title = {Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study},

author = {Talha Ishfaq and Rasheed Ahmad Khera and Saba Zahid and Umer Yaqoob and Rao Aqil Shehzad and Khurshid Ayub and Javed Iqbal},

year  = {2022},

date = {2022-01-01},

journal = {Computational and Theoretical Chemistry},

volume = {1211},

pages = {113654},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sohail2022olympicene,

title = {Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight},

author = {Uroosa Sohail and Faizan Ullah and Tariq Mahmood and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {144},

pages = {106620},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{riaz2022ab,

title = {Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells},

author = {Saim Riaz and Riaz Hussain and Muhammad Adnan and Muhammad Usman Khan and Shabbir Muhammad and Junaid Yaqoob and Muhammad Usman Alvi and Muhammad Khalid and Zobia Irshad and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {ACS omega},

volume = {7},

number = {12},

pages = {10638--10648},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{murtaza2022dft,

title = {DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications},

author = {Tayyaba Murtaza and Naveen Kosar and Mazhar Amjad Gilani and Khurshid Ayub and Khizar Hussain Shah and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {145},

pages = {106651},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{fayyaz2022first,

title = {First principles calculations of the adsorption of fluorouracil and nitrosourea on CTF-0; organic frameworks as drug delivery systems for cancer treatment},

author = {Faiza Fayyaz and Muhammad Yar and Adnan Gulzar and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Liquids},

volume = {356},

pages = {118941},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sajid2022sensing,

title = {Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach},

author = {Hasnain Sajid and Khurshid Ayub and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {Surfaces and Interfaces},

volume = {30},

pages = {101912},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{qureshi2022first,

title = {First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via hg-C3N4 quantum dot},

author = {Sana Qureshi and Misbah Asif and Hasnain Sajid and Mazhar Amjad Gilani and Khurshid Ayub and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {Surfaces and Interfaces},

volume = {30},

pages = {101913},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{asif2022shedding,

title = {Shedding light on the second order nonlinear optical responses of commercially available acidic azo dyes for laser applications},

author = {Muhammad Fahid Asif and Rehana Bano and Robina Farooq and Shabbir Muhammad and Tariq Mahmood and Khurshid Ayub and Sobia Tabassum and Mazhar Amjad Gilani},

year  = {2022},

date = {2022-01-01},

journal = {Dyes and Pigments},

volume = {202},

pages = {110284},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{shehzad2022quantum,

title = {Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20%},

author = {Rao Aqil Shehzad and Khurshid Ayub and MS Al-Buriahi and Nada Alfryyan and HH Somaily and Sultan Alomairy and Javed Iqbal},

year  = {2022},

date = {2022-01-01},

journal = {Solar Energy},

volume = {237},

pages = {96--107},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{naeem2022assessment,

title = {Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study},

author = {Javaria Naeem and Rehana Bano and Khurshid Ayub and Tariq Mahmood and Sobia Tabassum and Anam Arooj and Mazhar Amjad Gilani},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Science: Advanced Materials and Devices},

volume = {7},

number = {3},

pages = {100457},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{rashid2022synergistic,

title = {Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells},

author = {Ehsan Ullah Rashid and Javed Iqbal and Muhammad Imran Khan and Yaser A El-Badry and Khurshid Ayub and Rasheed Ahmad Khera},

year  = {2022},

date = {2022-01-01},

journal = {RSC advances},

volume = {12},

number = {20},

pages = {12321--12334},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{rasool2022remarkable,

title = {Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study},

author = {Alvina Rasool and Saba Zahid and Nada Alfryyan and Ali Raza Ayub and Khurshid Ayub and Mohammed Salim Akhter and Javed Iqbal and MS Al-Buriahi and others},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Graphics and Modelling},

volume = {114},

pages = {108204},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sattar2022nonfullerene,

title = {Nonfullerene Near-Infrared Sensitive Acceptors “Octacyclic Naphtho [1, 2-b: 5, 6-b] Dithiophene Core” for Organic Solar Cell Applications: In Silico Molecular Engineering},

author = {Abdul Sattar and Riaz Hussain and Sahar Ishaq and Mohammed A Assiri and Muhammad Imran and Ajaz Hussain and Mirza Arfan Yawer and Saleem Jan and Riaz Hussain and Muhammad Yasir Mehboob and others},

year  = {2022},

date = {2022-01-01},

journal = {ACS omega},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bano2022mixed,

title = {Mixed superalkalis are a better choice than pure superalkalis for B 12 N 12 nanocages to design high-performance nonlinear optical materials},

author = {Rehana Bano and Khurshid Ayub and Tariq Mahmood and Muhammad Arshad and Ahsan Sharif and Sobia Tabassum and Mazhar Amjad Gilani},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

volume = {51},

number = {21},

pages = {8437--8453},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{munir2022theoretical,

title = {Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2) 3+ for the storage of helium and neon},

author = {Maryam Munir and Faiza Ahsan and Muhammad Yar and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {148},

pages = {106756},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{qureshi2022electrochemical,

title = {Electrochemical sensing of heptazine graphitic C3N4 quantum dot for chemical warfare agents; a quantum chemical approach},

author = {Sana Qureshi and Misbah Asif and Hasnain Sajid and Mazhar Amjad Gilani and Khurshid Ayub and Muhammad Arshad and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {148},

pages = {106753},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kosar2022static,

title = {Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6},

author = {Naveen Kosar and Laraib Zari and Khurshid Ayub and Mazhar Amjad Gilani and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {Surfaces and Interfaces},

pages = {102044},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{rasool2022nonlinear,

title = {Nonlinear optical response of 9, 10-bis (phenylethynyl) anthracene mediated by electron donating and electron withdrawing substituents: A density functional theory approach},

author = {Faiz Rasool and Ajaz Hussain and Muhammad Yar and Khurshid Ayub and Muhammad Sajid and Hafiz Muhammad Asif and Muhammad Imran and Mohammed A Assiri and others},

year  = {2022},

date = {2022-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {148},

pages = {106751},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ayub2022hetero,

title = {Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study},

author = {Amna Ayub and Khurshid Ayub and Sehrish Gul and Muhammad Ali Hashmi and Ahmed Lakhani and Saleem Iqbal and Javed Iqbal},

year  = {2022},

date = {2022-01-01},

journal = {Microporous and Mesoporous Materials},

pages = {111995},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sajid2022ab,

title = {Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia},

author = {Hasnain Sajid and Sidra Khan and Khurshid Ayub and Mazhar Amjad Gilani and Tariq Mahmood and Umar Farooq and Mohammed Salim Akhter},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Modeling},

volume = {28},

number = {6},

pages = {1--11},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahmad2022enhancement,

title = {Enhancement of NLO properties of supersalt (Al (BH4) 3)-doped graphene: a DFT study},

author = {Ijaz Ahmad Bhatti and Muhammad Mohsin and Nyla Amjad and Rao Aqil Shehzad and Khurshid Ayub and Javed Iqbal and TA Taha and others},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Modeling},

volume = {28},

number = {6},

pages = {1--15},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}