Papers citing A DFT Study on The Two‐Dimensional Second‐Order Nonlinear Optical (NLO) Response of Terpyridine‐Substituted Hexamolybdates: Physical Insight on 2D Inorganic–Organic Hybrid Functional Materials
Spectroscopic and DFT/TDDFT insights of the novel phosphonate imine compounds
Journal of Molecular Structure · 2020-02-05
Akbar Ali, Muhammad Khalid, Kelly P. Marrugo, Ghulam Mustafa Kamal, Muhammad Hamzah Saleem, Muhammad Usman Khan, Odette Concepción, Alexander F. de la Torre
Read original paper ↗ ·Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method
Journal of Cluster Science · 2020-03-27
Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Usman Khan, Muhammad Khalid, Nisar Ullah, Rajendra Kalgaonkar, Khalid R. Alnoaimi, Nour Baqader, Saba Jamil
Read original paper ↗ ·Enhancement in Photovoltaic Properties of N , N ‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells
ChemistrySelect · 2020-05-04
Riaz Hussain, Muhammad Usman Khan, Muhammad Yasir Mehboob, Muhammad Khalid, Javed Iqbal M, Khurshid Ayub, Muhammad Adnan, Mahmood Ahmed, Kainat Atiq, Khalid Mahmood
Read original paper ↗ ·Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells
Journal of Molecular Modeling · 2020-05-13
Zainab Afzal, Riaz Hussain, Muhammad Usman Khan, Muhammad Khalid, Javed Iqbal M, Muhammad Usman Alvi, Muhammad Adnan, Mahmood Ahmed, Muhammad Yasir Mehboob, Munawar Hussain, Chaudhary Jahrukh Tariq
Read original paper ↗ ·Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach
ACS Omega · 2020-05-27
Muhammad Khalid, Akbar Ali, Muhammad Fayyaz ur Rehman, Muhammad Mustaqeem, Shehbaz Ali, Muhammad Usman Khan, Sumreen Asim, Naseeb Ahmad, Muhammad Hamzah Saleem
Read original paper ↗ ·Synthesis, spectral properties, α-glucosidase inhibition, second-order and third-order NLO parameters and DFT calculations of Cr(III) and V(IV) complexes of 3-methylpicolinic acid
Journal of Molecular Structure · 2020-06-27
Davut Avcı, Sümeyye Altürk, Fatih Sönmez, Ömer Tamer, Adi̇l Başoğlu, Yusuf Atalay, Belma Zengin Kurt, Necmi Dege
Read original paper ↗ ·Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells
Journal of Physical Organic Chemistry · 2020-08-12
Muhammad Usman Khan, Muhammad Yasir Mehboob, Riaz Hussain, Rafia Fatima, Muhammad Suleman Tahir, Muhammad Khalid, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells
ACS Omega · 2020-09-02
Muhammad Usman Khan, Muhammad Khalid, Muhammad Nadeem Arshad, Muhammad Naeem Khan, Muhammad Usman, Akbar Ali, Saifullah Bullo
Read original paper ↗ ·In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells
ACS Omega · 2020-09-08
Muhammad Usman Khan, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Zahid Shafiq, Muhammad Aslam, Abdulaziz A. Al‐Saadi, Saba Jamil, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2020-09-12
Muhammad Usman Khan, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Muhammad Ali Ehsan, Abdul Rehman, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV–Vis) Characterization, and Quantum Chemical Analysis
ACS Omega · 2020-11-10
Rabia Basri, Muhammad Khalid, Zahid Shafiq, Muhammad Suleman Tahir, Muhammad Usman Khan, Muhammad Nawaz Tahir, Muhammad Moazzam Naseer, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Prediction of NLO response of substituted organoimido hexamolybedate: First theoretical framework based on p-anisidine adduct [Mo6O18(p-MeOC6H4N)]2-
Materials Today Communications · 2020-11-13
Muhammad Hamza Haroon, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells
Journal of Materials Science · 2020-11-23
Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Usman Khan, Muhammad Khalid, Zobia Irshad, Rafia Fatima, Abida Anwar, Saba Nawab, Muhammad Adnan
Read original paper ↗ ·Structural parameter-modulated nonlinear optical amplitude of acceptor–π–D–π–donor-configured pyrene derivatives: a DFT approach
RSC Advances · 2021-01-01
Muhammad Khalid, Hafiza Munazza Lodhi, Muhammad Usman Khan, Muhammad Imran
Read original paper ↗ ·In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor
Journal of Cluster Science · 2021-01-24
Muhammad Ramzan Saeed Ashraf Janjua, Rashid Mahmood, Muhammad Hamza Haroon, Farooq Anwar, Muhammad Usman Khan, Nisar Ullah
Read original paper ↗ ·DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties
Optik · 2021-02-06
Asmat Ullah Khan, Shabbir Muhammad, Rasheed Ahmad Khera, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal M
Read original paper ↗ ·Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells
Journal of Physical Organic Chemistry · 2021-03-16
Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Usman Khan, Muhammad Adnan, Muhammad Ali Ehsan, Abdul Rehman, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Theoretical Investigation of Jack-in-the-Box Electro-Optical Compounds: In-Silico Design of Mixed-Argon Benzonitriles Towards the Template of Clusters
Journal of Cluster Science · 2021-03-28
Nargis Sultana, Muhammad Ilyas Tariq, Urooj Siddique, Maria Farooq, Muhammad Usman Khan, Saba Jamil, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds
Molecules · 2021-05-07
Bakhat Ali, Muhammad Khalid, Sumreen Asim, Muhammad Usman Khan, Zahid Iqbal, Ajaz Hussain, Riaz Hussain, Sarfraz Ahmed, Akbar Ali, Amjad Hussain, Muhammad Imran, Mohammed Ali Assiri, Muhammad Fayyaz ur Rehman, Chenxi Wang, Changrui Lu
Read original paper ↗ ·High-throughput calculations and experimental insights towards the development of potent thiazoline based functional materials
Materials Today Communications · 2021-05-27
Muhammad Hamza Haroon, Muhammad Khalid, Zahid Shafiq, Muhammad Usman Khan, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2021-06-11
Necmi Dege, Özgen Özge, Davut Avcı, Adi̇l Başoğlu, Fatih Sönmez, M. Yaman, Ömer Tamer, Yusuf Atalay, Belma Zengin Kurt
Read original paper ↗ ·Synthesis, characterization and DFT calculated properties of electron-rich hydrazinylthiazoles: Experimental and computational synergy
Journal of Molecular Structure · 2021-07-07
Hasnain Mehmood, Muhammad Khalid, Muhammad Haroon, Tashfeen Akhtar, Muhammad Haroon Ashfaq, Muhammad Nawaz Tahir, Muhammad Usman Khan, Muhammad Imran, Ataualpa Albert Carmo Braga, Simon Woodward
Read original paper ↗ ·Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation
Journal of Saudi Chemical Society · 2021-07-10
Muhammad Khalid, Iqra Shafiq, Meiying Zhu, Muhammad Usman Khan, Zahid Shafiq, Javed Iqbal M, Mohammed Mujahid Alam, Ataualpa Albert Carmo Braga, Muhammad Imran
Read original paper ↗ ·Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells
Energy & Fuels · 2021-07-12
Muhammad Usman Khan, Muhammad Khalid, Riaz Hussain, Ali Umar, Muhammad Yasir Mehboob, Zahid Shafiq, Muhammad Imran, Ahmad Irfan
Read original paper ↗ ·Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives
Journal of Saudi Chemical Society · 2021-09-01
Muhammad Usman Khan, Muhammad Khalid, Iqra Shafiq, Rasheed Ahmad Khera, Zahid Shafiq, Rifat Jawaria, Muhammad Shafiq, Mohammed Mujahid Alam, Ataualpa Albert Carmo Braga, Muhammad Imran, Fariha Kanwal, Zhengjie Xu, Changrui Lu
Read original paper ↗ ·Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
ACS Omega · 2021-09-30
Odette Concepción, Akbar Ali, Muhammad Khalid, Alexander F. de la Torre, Muhammad Usman Khan, Abdul Rauf Raza, Ghulam Mustafa Kamal, Muhammad Fayyaz ur Rehman, Mohammed Mujahid Alam, Muhammad Imran, Ataualpa Albert Carmo Braga, Mariano Pertino
Read original paper ↗ ·Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
Scientific Reports · 2021-10-07
Muhammad Khalid, Muhammad Usman Khan, Eisha-tul -Razia, Zahid Shafiq, Mohammed Mujahid Alam, Muhammad Imran, Muhammad Safwan Akram
Read original paper ↗ ·Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
Scientific Reports · 2021-11-02
Muhammad Khalid, Muhammad Usman Khan, Saeed Ahmed, Zahid Shafiq, Mohammed Mujahid Alam, Muhammad Imran, Ataualpa Albert Carmo Braga, Muhammad Safwan Akram
Read original paper ↗ ·Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells
Journal of Molecular Modeling · 2021-12-28
Fareeha Yasmeen, Muhammad Usman Alvi, Yusra Alvi, Muhammad Usman Khan, Junaid Yaqoob, Riaz Hussain, Mohammed Mujahid Alam, Muhammad Imran, Muhammad Misbah ur Rehman
Read original paper ↗ ·Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells
RSC Advances · 2022-01-01
Muhammad Khalid, Wajeeha Anwer, Muhammad Adeel, Zahid Shafiq, Ataualpa Albert Carmo Braga, Mohammed Ali Assiri, Muhammad Imran, Aman Ullah
Read original paper ↗ ·Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-π-D-π-D architecture
Arabian Journal of Chemistry · 2022-01-03
Muhammad Usman Khan, Muhammad Khalid, Rasheed Ahmad Khera, Muhammad Nadeem Akhtar, Amna Abbas, Muhammad Fayyaz ur Rehman, Ataualpa Albert Carmo Braga, Mohammed Mujahid Alam, Muhammad Imran, Yao Wang, Changrui Lu
Read original paper ↗ ·Novel Star‐Shaped Benzotriindole‐Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High‐Performance Organic Solar Cells
Energy Technology · 2022-01-06
Arooza Rafiq, Riaz Hussain, Muhammad Usman Khan, Muhammad Yasir Mehboob, Muhammad Khalid, Shehnaz, Mohammed Mujahid Alam, Muhammad Imran, Khurshid Ayub
Read original paper ↗ ·Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis
Journal of Physical Organic Chemistry · 2022-01-19
Muhammad Yasir Mehboob, Riaz Hussain, Saba Jamil, Mahmood Ahmed, Muhammad Usman Khan, Muhammad Hamza Haroon, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates
Journal of Physical Organic Chemistry · 2022-04-03
Muhammad Hamza Haroon, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·An unexpected single crystal structure of nickel(II) complex: Spectral, DFT, NLO, magnetic and molecular docking studies
Journal of Molecular Structure · 2022-04-30
Wassila Derafa, Djouhra Aggoun, Zakia Messasma, Selma Houchi, Sofiane Bouacida, Ali Ourari
Read original paper ↗ ·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 · 2022-05-05
Abdul Sattar, Riaz Hussain, Riaz Hussain, Sahar Ishaq, Mohammed A. Assiri, Muhammad Imran, Ajaz Hussain, Mirza Arfan Yawer, Saleem Jan, Riaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Khurshid Ayub
Read original paper ↗ ·All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2022-06-07
Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study
ACS Omega · 2022-06-23
Muhammad Khalid, Maryam Zafar, Shabbir Hussain, Muhammad Adnan Asghar, Rasheed Ahmad Khera, Muhammad Imran, Frage Lhadi Abookleesh, Muhammad Yasir Akram, Aman Ullah
Read original paper ↗ ·Photovoltaic properties of hole transport materials for organic solar cell (OSC) applications: physiochemical insight and in silico designing
Australian Journal of Chemistry · 2022-07-25
Muhammad Hamza Haroon, Saba Jamil, Muhammad Bilal Zeshan, Nargis Sultana, Muhammad Ilyas Tariq, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Evaluating Zn‐Porphyrin‐Based Near‐IR‐Sensitive Non‐Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells
ChemistryOpen · 2022-08-01
Muhammad Usman Khan, Muhammad Imran, Muhammad Fayyaz ur Rehman, Mohammed Ali Assiri, Syed Muddassir Ali Mashhadi, Muhammad Safwan Akram, Changrui Lu
Read original paper ↗ ·Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells
Journal of Computational Biophysics and Chemistry · 2022-08-12
Kainat Atiq, Riaz Hussain, Muhammad Adnan, Muhammad Usman Khan, Zobia Irshad, Junaid Yaqoob, Muhammad Khalid, Mohammed A. Assiri, Muhammad Imran, Jongchul Lim
Read original paper ↗ ·Synthesis, spectroscopic characterization, density functional theory study, antimicrobial and antioxidant activities of curcumin and alanine-curcumin Schiff base
Journal of Biomolecular Structure and Dynamics · 2022-09-19
Houdheifa Layaida, Abdelkader Hellal, Nadjib Chafai, Ines Haddadi, Imene Kirouani, Bouchama Anis, Mouna Elkolli, Chawki Bensouıcı, Widad Sobhi, Ayoub Attoui, Lilia Adjissi
Read original paper ↗ ·Synthesis, spectroscopic, optical, thermal and mechanical characterization of nonlinear proline oxalate single-crystals
Optical and Quantum Electronics · 2022-11-13
S. Akilandeswari, Lakshmanan Jothi, Walid Faisal Elkhatib, Eman Fayad, Ola A. Abu Ali, Gharieb Saied El-Sayyad
Read original paper ↗ ·Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study
Journal of Molecular Modeling · 2022-12-09
Rajneesh Kumar, Santosh Kumar Yadav, Ritu Seth, Ajeet Singh
Read original paper ↗ ·Chromate ions chemisorption over the exterior surface of pristine boron nitride (B12N12) nanocage: A computational study
Inorganic Chemistry Communications · 2022-12-30
Abdul Waheed Kamran, Muhammad Zahoor, Hazrat Ali, Sikandar Khan, Hazem Abu‐Farsakh, Sajjad Ali
Read original paper ↗ ·Spectroscopic characterization, molecular docking and machine learning studies of sulphur containing hydrazide derivatives
Physical Chemistry Chemical Physics · 2023-01-01
Soni Shukla, Poonam Rawat, Pulkit Sharma, Prince Trivedi, Faraz Ghous, Abha Bishnoi
Read original paper ↗ ·A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties
Optical and Quantum Electronics · 2023-01-09
Muhammad Khalid, Samran Naseer, Muhammad Suleman Tahir, Iqra Shafiq, Khurram Shahzad Munawar, Sara Figueirêdo de Alcântara Morais, Ataualpa Albert Carmo Braga
Read original paper ↗ ·In Silico modeling and exploration of new acceptor molecules with enhanced power conversion efficiency for high-performance organic solar cell applications
Journal of Solid State Chemistry · 2023-04-06
Muhammad Nadeem Arshad, Shafia Arshad, Hameed Ul Haq, Farooque Ahmed Janjhi, Muhammad Shahzeb Khan, Muhammad Adeel Tariq, Talha Hassan, Muhammad Yasir Mehboob
Read original paper ↗ ·Anthracene-bridged sensitizers for environmentally compatible dye-sensitized solar cells: In silico modelling and prediction
Journal of Molecular Graphics and Modelling · 2023-04-20
Fakhar Islam, Ahsan Waqas, Shabir Khan, Amir Ali, Abdul Sattar, Muhammad Adeel Tariq, Muhammad Nadeem Arshad, Muhammad Yasir Mehboob
Read original paper ↗ ·Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective
Physica Scripta · 2023-04-21
Naveen Kosar, Laraib Zari, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood
Read original paper ↗ ·