Papers citing First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers
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
Muhammad Khalid, Wajeeha Anwer, Muhammad Adeel, Zahid Shafiq, Ataualpa Albert Carmo Braga, Mohammed Ali Assiri, Muhammad Imran, Aman Ullah
Read original paper ↗ ·First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes
Materials Science for Energy Technologies · 2022
Said Zouitina, Siham El Azze, Meryem Bensemlali, Mustapha Faqir, El Baz Morad, Mohammed El Idrissi, Abdessamad Tounsi
Read original paper ↗ ·Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study
New Journal of Chemistry · 2022
Tahira Saleem, Samra Khan, Muhammad Yaqub, Muhammad Khalid, Muhammad Fakhrul Islam, Muhammad Yousaf Ur Rehman, Muhammad Rashid, Iqra Shafiq, Ataualpa Albert Carmo Braga, Asad Syed, Ali Hassan Bahkali, John Frederick Trant, Zahid Shafiq
Read original paper ↗ ·Suitability of alkyne donor-π-donor-π-donor scaffolds for electrofluorochromic and electrochromic use
Journal of Materials Chemistry C · 2022
Monika Wałęsa‐Chorab, Kacper Muras, Heather L. Filiatrault, W. G. Skene
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
Arooza Rafiq, Riaz Hussain, Muhammad Usman Khan, Muhammad Yasir Mehboob, Muhammad Khalid, Shehnaz, Mohammed Mujahid Alam, Muhammad Imran, Khurshid Ayub
Read original paper ↗ ·Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: A DFT approach
Solar Energy · 2022
Maham Salim, Mahira Rafiq, Rasheed Ahmad Khera, Maira Arshad, Javed Iqbal M
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
Muhammad Yasir Mehboob, Riaz Hussain, Saba Jamil, Mahmood Ahmed, Muhammad Usman Khan, Muhammad Hamza Haroon, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT approach
Chemical Physics Letters · 2022
Iqra Zubair, Rasheed Ahmad Khera, Sahar Javaid Akram, Yaser Abdel-Moemen El-Badry, Muhammad Umar Saeed, Javed Iqbal M
Read original paper ↗ ·Synthesis of Crystalline Fluoro-Functionalized Imines, Single Crystal Investigation, Hirshfeld Surface Analysis, and Theoretical Exploration
ACS Omega · 2022
Muhammad Haroon Ashfaq, Muhammad Khalid, Muhammad Nawaz Tahir, Akbar Ali, Muhammad Nadeem Arshad, Abdullah Mohamed Asiri
Read original paper ↗ ·Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study
ACS Omega · 2022
Muhammad Nadeem Arshad, Iqra Shafiq, Muhammad Khalid, Abdullah Mohamed Asiri
Read original paper ↗ ·Impact of coordination ability of the selected anions on tuning the structure of Hg(II) complexes constructed from a neutral dithione ligand: Iodine uptake and DFT theoretical studies
Inorganica Chimica Acta · 2022
Azizolla Beheshti, Maryam Bahrani‐Pour, Sepideh Samiee, Péter Mayer
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
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
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 ↗ ·Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6
Surfaces and Interfaces · 2022
Naveen Kosar, Laraib Zari, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood
Read original paper ↗ ·Linear and nonlinear optical properties of 1-(2-methoxyphenyl)-3-(4-chlorophenyl) triazene
International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde) · 2022
Fatemeh Mostaghni, Homa Shafiekhani, Nosrat Madadi Mahani
Read original paper ↗ ·Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties
Optical and Quantum Electronics · 2022
Muhammad Khalid, Muhammad Usman Khan, Nimra Azhar, Muhammad Nadeem Arshad, Abdullah Mohamed Asiri, Ataualpa Albert Carmo Braga, Muhammad Nadeem Akhtar
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
Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells
ACS Omega · 2022
Mahnoor Qaisar, Saba Zahid, Rasheed Ahmad Khera, Yaser Abdel-Moemen El-Badry, Muhammad Umar Saeed, Rana Farhat Mehmood, Javed Iqbal M
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
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 ↗ ·Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials
ACS Omega · 2022
Saadia Sarwar, Junaid Yaqoob, Muhammad Usman Khan, Riaz Hussain, Sobia Zulfiqar, Abida Anwar, Mohammed Ali Assiri, Muhammad Imran, Mohamed M. Ibrahim, Gaber A. M. Mersal, Ashraf Y. Elnaggar
Read original paper ↗ ·Evaluating Zn‐Porphyrin‐Based Near‐IR‐Sensitive Non‐Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells
ChemistryOpen · 2022
Muhammad Usman Khan, Muhammad Imran, Muhammad Fayyaz ur Rehman, Mohammed Ali Assiri, Syed Muddassir Ali Mashhadi, Muhammad Safwan Akram, Changrui Lu
Read original paper ↗ ·The ultrafast tunable saturable absorption of three azo-Schiff base ligands and related metal complexes
Optical Materials · 2022
Xingcheng Xiao, Mengyao Liu, Jian‐Liang Zhou, Haixia Zhu, Chang Wang, Zhihui Chen, Yingwei Wang, Si Xiao, Jun He
Read original paper ↗ ·Synthesized thiazole-based hydrazides and their spectral characterization along with biological studies: Promising quantum chemical insights
Journal of Molecular Structure · 2022
Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Syeda Saniya Zahra, Ihsan‐ul Haq, Mohammed A. Assiri, Muhammad Imran, Ataualpa Albert Carmo Braga
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
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 ↗ ·Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study
Materials Science in Semiconductor Processing · 2022
Muhammad Rashid, Junaid Yaqoob, Nida Khalil, Rashida Jamil, Muhammad Usman Khan, Mazhar Amjad Gilani
Read original paper ↗ ·High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction
Journal of Molecular Modeling · 2022
Malik Muhammad Asif Iqbal, Muhammad Yasir Mehboob, Talha Hassan, Muhammad Shahzeb Khan, Muhammad Nadeem Arshad
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
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 ↗ ·Experimental and Quantum Chemical Approaches for Hydrazide-based Crystalline Organic Chromophores: Synthesis, SC-XRD, Spectroscopic and Nonlinear Optical Properties
Journal of Molecular Structure · 2022
Naghmana Kausar, Shahzad Murtaza, Muhammad Khalid, Uzma Shoukat, Mehwish Asad, Muhammad Nadeem Arshad, Abdullah Mohamed Asiri, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Designing Superalkali Metals-Doped Sumanene-Based Highly Efficient Nonlinear Optical Materials for Cutting-Edge Optoelectronic Applications
Journal of Computational Biophysics and Chemistry · 2022
Azka Asif, Ghulam Mustafa, Junaid Yaqoob, Muhammad Usman Khan, Mohammed Ali Assiri, Muhammad Imran
Read original paper ↗ ·Organic Chromophores from D–π–A to D–A’–π–A: Influence of the Auxiliary Acceptor on Energy Levels, Molecular Absorption, and Nonlinear Optical Response
Letters in Applied NanoBioScience · 2022
Read original paper ↗ ·Facile synthesis and photodetection characteristics of new pyrrolo[2,3-b]pyrrole-based metal-free organic dyes containing phenols as the potential candidates towards energy conversion
Materials Chemistry and Physics · 2022
Mahmoud Abd El Aleem Ali Ali El‐Remaily, Moumen Samir Kamel, Shimaa Abdel Halim, Elders Kh. Shokr, H. Abdel‐Ghany, Hesham A. F. Hamad
Read original paper ↗ ·Exploration of electronic and non-linear optical properties of novel 4-Aryl-2-methylpyridine based compounds synthesized via high-yielding Pd(0) catalysed reaction
Journal of Molecular Structure · 2022
Abdul Raouf, Muhammad Adeel, Muhammad Khalid, Adnan Ahmed, Kamran Safdar, Muhammad Usman Khan, Mohammed A. Assiri, Muhammad Imran
Read original paper ↗ ·First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores
Scientific Reports · 2022
Muhammad Khalid, Rameez Ahmed, Iqra Shafiq, Muhammad Arshad, Muhammad Adnan Asghar, Khurram Shahzad Munawar, Muhammad Imran, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction
Scientific Reports · 2022
Muhammad Khalid, Mashal Khan, Khalid Mahmood, Muhammad Nadeem Arshad, Muhammad Imran, Ataualpa Albert Carmo Braga, Riaz Hussain
Read original paper ↗ ·Theoretical investigation of intermolecular interactions between CNT, SiCNT and SiCGeNT nanomaterials with vinyl chloride molecule: A DFT, NBO, NCI, and QTAIM study
Diamond and Related Materials · 2022
Mohsen Doust Mohammadi, Hewa Yaseen Abdullah, Karwan Wasman Qadir, Athisaya Rajah Suvitha
Read original paper ↗ ·Synthesis, characterization and exploration of photovoltaic behavior of hydrazide based scaffolds: a concise experimental and DFT study
RSC Advances · 2023
Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Hasnain Mehmood, Muhammad Adnan Asghar, Rabia Baby, Raha Saud Orfali, Shagufta Perveen
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
Muhammad Khalid, Samran Naseer, Muhammad Suleman Tahir, Iqra Shafiq, Khurram Shahzad Munawar, Sara Figueirêdo de Alcântara Morais, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective
Heliyon · 2023
Muhammad Khalid, Mashal Khan, Iqra Shafiq, Khalid Mahmood, Muhammad Nadeem Akhtar, Javed Iqbal M, Mohammad Khalid Al-Sadoon, Wajid Zaman, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Exploration of photovoltaic behavior of fused triphenylamine moiety as core donor with modified acceptors: Star-shaped D- π -A conjugated systems
Materials Chemistry and Physics · 2023
Muhammad Khalid, Ume Habiba Ishaque, Muhammad Adnan Asghar, Muhammad Adeel, Mohammed Mujahid Alam, Muhammad Imran, Rabia Baby, Ataualpa Albert Carmo Braga, Muhammad Fayyaz ur Rehman, Muhammad Safwan Akram
Read original paper ↗ ·Synthesis of pyridine and furan based arylated ketones through palladium catalyst with DFT study of their static and frequency dependent NLO response
Inorganic Chemistry Communications · 2023
Kiran Shehzadi, Ayesha Tariq, Muhammad Zubair, Tariq Mahmood, Naveen Kosar, İdris Karakaya, Nasır Rasool, Komal Rızwan
Read original paper ↗ ·First theoretical framework of superalkali metals [M3X(M = Li, Na, k; X = O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials for optoelectronic applications
Journal of Photochemistry and Photobiology A Chemistry · 2023
Muhammad Usman Khan, Muhammad Ramzan Saeed Ashraf Janjua, Junaid Yaqoob, Riaz Hussain, Muhammad Khalid, Asad Syed, Abdallah Mohamed Elgorban, Nouf S. S. Zaghloul
Read original paper ↗ ·Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters
Journal of Materials Research and Technology · 2023
Iqra Shafiq, Muhammad Khalid, Muhammad Adnan Asghar, Muhammad Adeel, Muhammad Fayyaz ur Rehman, Asad Syed, Ali Hassan Bahkali, Abdallah Mohamed Elgorban, Muhammad Safwan Akram
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
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 ↗ ·Efficient Synthesis, Spectroscopic Characterization, and Nonlinear Optical Properties of Novel Salicylaldehyde-Based Thiosemicarbazones: Experimental and Theoretical Studies
ACS Omega · 2023
Saifullah Bullo, Rifat Jawaria, Iqra Faiz, Iqra Shafiq, Muhammad Khalid, Muhammad Adnan Asghar, Rabia Baby, Raha Saud Orfali, Shagufta Perveen
Read original paper ↗ ·Enhanced efficiency of DSSCs by co-sensitizing dyes with complementary absorption spectra
Journal of Photochemistry and Photobiology A Chemistry · 2023
Tao Liu, Canpu Yang, Yuanzuo Li
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
Fakhar Islam, Ahsan Waqas, Shabir Khan, Amir Ali, Abdul Sattar, Muhammad Adeel Tariq, Muhammad Nadeem Arshad, Muhammad Yasir Mehboob
Read original paper ↗ ·Design of a few end-capped donor–acceptor inorganic–organic hybrid Nickel dithiolene derivatives for efficient NLO response
Theoretical Chemistry Accounts · 2023
Prokash Ghosh, Manoj Majumder, Tanushree Sutradhar, Anirban Misra
Read original paper ↗ ·Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation
Computational and Theoretical Chemistry · 2023
Talha Hassan, Iqra Sajid, Muhammad Ramzan Saeed Ashraf Janjua, Zunaira Shafiq, Muhammad Yasir Mehboob, Nimra Sultan
Read original paper ↗ ·First theoretical engineering of robust C-C single bond-based acceptor materials for efficient organic photovoltaics
Journal of Photochemistry and Photobiology A Chemistry · 2023
Zunaira Shafiq, Syed Ali Raza Naqvi, Muhammad Ramzan Saeed Ashraf Janjua, Saba Jamil
Read original paper ↗ ·The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex
Molecules · 2023
Wajid Hussain, Maroof Ahmad Khan, Zhongkui Li, Muhammad Javed Iqbal, Mubashar Ilyas, Hui Li
Read original paper ↗ ·