Khurshid Ayub

ResearcherID Scopus Author ID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 60

Top Topics

Density Functional Theory

Highly Efficient

Top Venues

Physical chemistry chemical physics : PCCP

Inorganic chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Misbah Asif, Naveen Kosar, Hasnain Sajid, Sana Qureshi, Mazhar Amjad Gilani, Khurshid Ayub, Muhammad Arshad, Muhammad Imran, Malai Haniti S A Hamid, Imene Bayach, Nadeem S Sheikh, Tariq Mahmood
Exploring the Sensing Potential of g-C 3 N 4 versus Li/g-C 3 N 4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study. ACS omega 9 (3) (2024)
Satenik Mkrtchyan, Michał Jakubczyk, Sehrish Sarfaraz, Khurshid Ayub, Viktor O Iaroshenko
Ru-catalyzed activation of free phenols in a one-step Suzuki-Miyaura cross-coupling under mechanochemical conditions. Chemical science (2024)
Satenik Mkrtchyan, Michał Jakubczyk, Sehrish Sarfaraz, Khurshid Ayub, Viktor O Iaroshenko
Ru-catalyzed activation of free phenols in a one-step Suzuki-Miyaura cross-coupling under mechanochemical conditions. Chemical science (2024)
Khalida Khalil, null Shahnaz, Ralf Ludwig, Ammar M Tighezza, Khurshid Ayub, Tariq Mahmood, Mazhar Amjad Gilani
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes. Physical chemistry chemical physics : PCCP 26 (8) (2024)
Atazaz Ahsin, Iqra Ejaz, Sehrish Sarfaraz, Khurshid Ayub, Haitao Ma
Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response. ACS omega 9 (12) (2024)
Khalida Khalil, null Shahnaz, Ralf Ludwig, Ammar M Tighezza, Khurshid Ayub, Tariq Mahmood, Mazhar Amjad Gilani
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes. Physical chemistry chemical physics : PCCP (2024)
Khalida Khalil, null Shahnaz, Ralf Ludwig, Ammar M Tighezza, Khurshid Ayub, Tariq Mahmood, Mazhar Amjad Gilani
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes. Physical chemistry chemical physics : PCCP 26 (8) (2024)
Misbah Asif, Naveen Kosar, Hasnain Sajid, Sana Qureshi, Mazhar Amjad Gilani, Khurshid Ayub, Muhammad Arshad, Muhammad Imran, Malai Haniti S A Hamid, Imene Bayach, Nadeem S Sheikh, Tariq Mahmood
Exploring the Sensing Potential of g-C 3 N 4 versus Li/g-C 3 N 4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study. ACS omega 9 (3) (2024)
Atazaz Ahsin, Iqra Ejaz, Sehrish Sarfaraz, Khurshid Ayub, Haitao Ma
Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response. ACS omega 9 (12) (2024)
Sehrish Sarfaraz, Muhammad Yar, Nadeem S Sheikh, Imene Bayach, Khurshid Ayub
Transition Metal-Doped C 20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction. ACS omega 8 (15) (2023)
Aqsa Nisar, Sobia Tabassum, Khurshid Ayub, Tariq Mahmood, Hamad AlMohamadi, Asim Laeeq Khan, Muhammad Yasin, R Nawaz, Mazhar Amjad Gilani
Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory. Physical chemistry chemical physics : PCCP (2023)
Faiza Ahsan, Khurshid Ayub
Transition metalides based on facially polarized all- cis -1,2,3,4,5,6-hexafluorocyclohexane - a new class of high performance second order nonlinear optical materials. Physical chemistry chemical physics : PCCP 25 (6) (2023)
Imene Bayach, Nadiah Almutlaq, Mohammed A Alkhalifah, Misbah Asif, Khurshid Ayub, Nadeem S Sheikh
Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene-Vinylheptafulvene Pair of Photochromes. ACS omega 8 (21) (2023)
Sehrish Sarfaraz, Muhammad Yar, Nadeem S Sheikh, Imene Bayach, Khurshid Ayub
Transition Metal-Doped C 20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction. ACS omega 8 (15) (2023)
Areeg Sajjad, Sehrish Sarfaraz, Annum Ahsan, Imene Bayach, Malai Haniti S A Hamid, Nadeem S Sheikh, Khurshid Ayub
Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response. ACS omega 8 (48) (2023)
Abdulrahman Allangawi, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid, Muhammad Imran, Nadeem S Sheikh, Tariq Mahmood
Decorating Mg 12 O 12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction. ACS omega 8 (41) (2023)
Taghrid S AlOmar, Abdur Rauf, Umer Rashid, Sehrish Sarfaraz, Khurshid Ayub, Fahad Hussain, Najla Almasoud, Abdulaziz S AlOmar, Gauhar Rehman, Zubair Ahmad, Naveed Muhammad, Zafar Ali Shah
Molecular docking, DFT studies, and anti-inflammatory evaluation of peshawaraquinone isolated from Fernandoa adenophylla . Journal of biomolecular structure & dynamics (2023)
Maria Asghar, Ahmed Lakhani, Misbah Asif, Nadeem S Sheikh, Muhammad Ali Hashmi, Ralf Ludwig, Hassan H Hammud, Khurshid Ayub
Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages. The journal of physical chemistry. A (2023)
Qing-Dong Zhou, Guo-Fei Hu, Sehrish Sarfaraz, Khurshid Ayub, Beibei Xiao, Kanglei Liu, Xiaodong Yin, Nan Wang
Internal B ← O Bond Facilitated Photo/Thermal Isomerization of Tetra-Coordinated Boranes. Inorganic chemistry 62 (18) (2023)
Qing-Dong Zhou, Guo-Fei Hu, Sehrish Sarfaraz, Khurshid Ayub, Beibei Xiao, Kanglei Liu, Xiaodong Yin, Nan Wang
Internal B ← O Bond Facilitated Photo/Thermal Isomerization of Tetra-Coordinated Boranes. Inorganic chemistry (2023)
Sehrish Sarfaraz, Muhammad Yar, Nadeem S Sheikh, Imene Bayach, Khurshid Ayub
Transition Metal-Doped C 20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction. ACS omega 8 (15) (2023)
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
Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study. ACS omega 8 (39) (2023)
Sehrish Sarfaraz, Muhammad Yar, Nadeem S Sheikh, Imene Bayach, Khurshid Ayub
Transition Metal-Doped C 20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction. ACS omega 8 (15) (2023)
Satenik Mkrtchyan, Mohanad Shkoor, Sehrish Sarfaraz, Khurshid Ayub, Viktor O Iaroshenko
Mechanochemical arylative detrifluoromethylation of trifluoromethylarenes. Organic & biomolecular chemistry (2023)
Faiza Ahsan, Khurshid Ayub
Transition metalides based on facially polarized all- cis -1,2,3,4,5,6-hexafluorocyclohexane - a new class of high performance second order nonlinear optical materials. Physical chemistry chemical physics : PCCP (2023)
Qing-Dong Zhou, Guo-Fei Hu, Sehrish Sarfaraz, Khurshid Ayub, Beibei Xiao, Kanglei Liu, Xiaodong Yin, Nan Wang
Internal B ← O Bond Facilitated Photo/Thermal Isomerization of Tetra-Coordinated Boranes. Inorganic chemistry 62 (18) (2023)
Muhammad Aetizaz, Faizan Ullah, Sehrish Sarfaraz, Tariq Mahmood, Khurshid Ayub
Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation. RSC advances 13 (42) (2023)
Maria Asghar, Ahmed Lakhani, Misbah Asif, Nadeem S Sheikh, Muhammad Ali Hashmi, Ralf Ludwig, Hassan H Hammud, Khurshid Ayub
Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages. The journal of physical chemistry. A 127 (19) (2023)
Ayesha Mukhtar, Sehrish Sarfaraz, Khurshid Ayub
Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition. RSC advances 12 (37) (2022)
Ehsan Ullah Rashid, Javed Iqbal, Muhammad Imran Khan, Yaser A El-Badry, Khurshid Ayub, Rasheed Ahmad Khera
Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells. RSC advances 12 (20) (2022)
Saim Riaz, Riaz Hussain, Muhammad Adnan, Muhammad Usman Khan, Shabbir Muhammad, Junaid Yaqoob, Muhammad Usman Alvi, Muhammad Khalid, Zobia Irshad, Khurshid Ayub
Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells. ACS omega 7 (12) (2022)
Uroosa Sohail, Faizan Ullah, Tariq Mahmood, Shabbir Muhammad, Khurshid Ayub
Adsorption of Industrial Gases (CH 4 , CO 2 , and CO) on Olympicene: A DFT and CCSD(T) Investigation. ACS omega 7 (22) (2022)
Fakhar Hussain, Riaz Hussain, Muhammad Adnan, Shabbir Muhammad, Zobia Irshad, Muhammad Usman Khan, Junaid Yaqoob, Khurshid Ayub
Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ m ≤ 7) and copper-doped Au m - x Cu x clusters. RSC advances 12 (39) (2022)
Rehana Bano, Khurshid Ayub, Tariq Mahmood, Muhammad Arshad, Ahsan Sharif, Sobia Tabassum, Mazhar Amjad Gilani
Mixed superalkalis are a better choice than pure superalkalis for B 12 N 12 nanocages to design high-performance nonlinear optical materials. Dalton transactions (Cambridge, England : 2003) 51 (21) (2022)
Sehrish Sarfaraz, Muhammad Yar, Muhammad Ans, Mazhar Amjad Gilani, Ralf Ludwig, Muhammad Ali Hashmi, Masroor Hussain, Shabbir Muhammad, Khurshid Ayub
Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor. RSC advances 12 (7) (2022)
Saba Zahid, Alvina Rasool, Ali Raza Ayub, Khurshid Ayub, Javed Iqbal, M S Al-Buriahi, Norah Alwadai, H H Somaily
Silver cluster doped graphyne (GY) with outstanding non-linear optical properties. RSC advances 12 (9) (2022)
Abdul Sattar, Riaz Hussain, Sahar Ishaq, Mohammed A Assiri, Muhammad Imran, Ajaz Hussain, Mirza Arfan Yawer, Saleem Jan, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Khurshid Ayub
Nonfullerene Near-Infrared Sensitive Acceptors "Octacyclic Naphtho[1,2- b :5,6- b ] Dithiophene Core" for Organic Solar Cell Applications: In Silico Molecular Engineering. ACS omega 7 (19) (2022)
Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Shabbir Muhammad, Tariq Mahmood
Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O 2 Bond: A Key Step in Water Splitting Reactions. ACS omega 7 (24) (2022)
Imene Bayach, Yasair S S Al-Faiyz, Mohammed A Alkhalifah, Nadiah Almutlaq, Khurshid Ayub, Nadeem S Sheikh
Phototunable Absorption and Nonlinear Optical Properties of Thermally Stable Dihydroazulene-Vinylheptafulvene Photochrome Pair. ACS omega 7 (40) (2022)
Saleh S Alarfaji, Doua Fatima, Bakhat Ali, Abdul Sattar, Riaz Hussain, Riaz Hussain, Khurshid Ayub
Computational Investigation of Near-Infrared-Absorbing Indeno[1,2- b ]indole Analogues as Acceptors in Organic Photovoltaic Devices. ACS omega 8 (1) (2022)
Saleh S Alarfaji, Doua Fatima, Bakhat Ali, Abdul Sattar, Riaz Hussain, Riaz Hussain, Khurshid Ayub
Computational Investigation of Near-Infrared-Absorbing Indeno[1,2- b ]indole Analogues as Acceptors in Organic Photovoltaic Devices. ACS omega 8 (1) (2022)
Nimra Maqsood, Areeba Asif, Khurshid Ayub, Javed Iqbal, Ashraf Y Elnaggar, Gaber A M Mersal, Mohamed M Ibrahim, Salah M El-Bahy
DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties. RSC advances 12 (25) (2022)
Ayesha Ashraf, John M Herbert, Shabbir Muhammad, Bilal Ahmad Farooqi, Umar Farooq, Muhammad Salman, Khurshid Ayub
Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites. ACS omega 7 (2) (2022)
Tamseela Bibi, Tabish Jadoon, Khurshid Ayub
Two state "ON-OFF" NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study. RSC advances 12 (36) (2022)
Iram Gul, Muhammad Yar, Arsalan Ahmed, Muhammad Ali Hashmi, Khurshid Ayub
Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions. RSC advances 12 (7) (2022)
Amna Bibi, Shabbir Muhammad, Shafiq UrRehman, Shamsa Bibi, Shahid Bashir, Khurshid Ayub, Muhammad Adnan, Muhammad Khalid
Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties. ACS omega 6 (38) (2021)
Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Asim Mansha, Nabeel Shahzad, Khurshid Ayub
A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials. ACS omega 6 (30) (2021)
Sunaina Wajid, Naveen Kosar, Faizan Ullah, Mazhar Amjad Gilani, Khurshid Ayub, Shabbir Muhammad, Tariq Mahmood
Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials. ACS omega 6 (44) (2021)
Annum Ahsan, Saima Khan, Mazhar Amjad Gilani, Khurshid Ayub
Endohedral metallofullerene electrides of Ca 12 O 12 with remarkable nonlinear optical response. RSC advances 11 (3) (2021)
Asmat Ullah Khan, Rasheed Ahmad Khera, Naveed Anjum, Rao Aqil Shehzad, Saleem Iqbal, Khurshid Ayub, Javed Iqbal
DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties. RSC advances 11 (14) (2021)
Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Asim Mansha, Nabeel Shahzad, Khurshid Ayub
In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials. ACS omega 6 (22) (2021)
Atazaz Ahsin, Ahmed Bilal Shah, Khurshid Ayub
Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study. RSC advances 12 (1) (2021)
Hasnain Sajid, Faizan Ullah, Sidra Khan, Khurshid Ayub, Muhammad Arshad, Tariq Mahmood
Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach. RSC advances 11 (7) (2021)
Sajida Munsif, Khurshid Ayub
Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions. Journal of biomolecular structure & dynamics (2021)
Alvina Rasool, Saba Zahid, Muhammad Ans, Shabbir Muhammad, Khurshid Ayub, Javed Iqbal
Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells. ACS omega 7 (1) (2021)
Ayesha Ashraf, Umar Farooq, Bilal Ahmad Farooqi, Khurshid Ayub
Electronic structure of polythiophene gas sensors for chlorinated analytes. Journal of molecular modeling 26 (3) (2020)
Bilal Ahmad Farooqi, Muhammad Yar, Ayesha Ashraf, Umar Farooq, Khurshid Ayub
Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach. Journal of molecular modeling 26 (11) (2020)
Riaz Hussain, Muhammad Saeed, Muhammad Yasir Mehboob, Saif Ullah Khan, Muhammad Usman Khan, Muhammad Adnan, Mahmood Ahmed, Javed Iqbal, Khurshid Ayub
Density functional theory study of palladium cluster adsorption on a graphene support. RSC advances 10 (35) (2020)
Muhammad Yar, Muhammad Ali Hashmi, Khurshid Ayub
The C 2 N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX 3 (X = Cl, Br, I) explosives. RSC advances 10 (53) (2020)
Nafees Iqbal, Syed Abid Ali, Iqra Munir, Saima Khan, Khurshid Ayub, Mariya Al Rashida, Muhammad Islam, Zahid Shafiq, Ralf Ludwig, Abdul Hameed
Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation. RSC advances 8 (4) (2018)