Papers citing First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives
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 ↗ ·Novel substituted isoindolinones derived from lawsone: synthesis, characterization, theoretical, biological activity and docking studies
Journal of Molecular Structure · 2022
Pratik Nariya, Sunny Kumar, Sriram Seshadri, Mrugesh J. Patel, Sonal Ishit Thakore
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 ↗ ·Computational determination of the electronic structure, optoelectronics, thermodynamics and nonlinear optical properties of undoped and doped pentacene and tetracene
Optical and Quantum Electronics · 2022
L. Fomekong Tsague, Geh Wilson Ejuh, J.M.B. Ndjaka
Read original paper ↗ ·Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate
Advances in Condensed Matter Physics · 2022
N. Kanagathara, V.J. Thanigaiarasu, V. Sabari, Sampandam Elangovan
Read original paper ↗ ·Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates
ACS Omega · 2022
Shumaila Aslam, Muhammad Haroon, Tashfeen Akhtar, Muhammad Nadeem Arshad, Muhammad Khalid, Zahid Shafiq, Muhammad Imran, Aman Ullah
Read original paper ↗ ·TD-DFT and optical properties of 9,9-dioctyl-9Hfluorene-based oligomer in a thin film and design of DFB laser using ellipsometry studies
Journal of Materials Science Materials in Electronics · 2022
Mamduh J. Aljaafreh, M. M. Osman, Saradh Prasad, Mohamad Saleh AlSalhi, Osamah A. Aldaghri, Mou'ad Ahmad Tarawneh
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 ↗ ·Spectroscopic Studies of Styrylquinoline Copolymers with Different Substituents
Polymers · 2022
M Sypniewska, Anna Kaczmarek‐Kędziera, Aleksandra A. Apostoluk, Vitaliy Smokal, Anastasiia Krupka, Robert Szczęsny, Beata J. Derkowska-Zielinska
Read original paper ↗ ·Computational Exploration of Structural and Electroinc Peoperties of Ph–B12N12–C6F5 – nHn (n = 0–5) Molecules
Russian Journal of Physical Chemistry B · 2022
Reza Ghiasi, A. Valizadeh
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 ↗ ·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 ↗ ·Spectral characteristics of 3,5-diaminobenzoic acid in pure and mixed solvents: Experimental and theoretical study
Journal of Molecular Liquids · 2022
Shahid Husain, Nupur Pandey, Nisha Fatma, Sanjay Pant, Mohan Singh Mehata
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 ↗ ·Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study
Journal of Molecular Modeling · 2022
Rajneesh Kumar, Santosh Kumar Yadav, Ritu Seth, Ajeet Singh
Read original paper ↗ ·Influence of Steric and Electronic Effects in Structure‐Activity Relationships of Schiff Base Ligands: Green Synthesis, Characterization, DFT/TD‐DFT Calculations, Molecular Docking and Biological Studies
ChemistrySelect · 2022
Anmol Singh, Pranjit Barman, Himadri Priya Gogoi
Read original paper ↗ ·Synthesis, structural properties and nonlinear optical response of some aromatic thioamides in bulk vs. laser-processed films
Research Square · 2022
Maria Marinescu, Adrian Ionut Bercea, Iulian Ionita, Ludmila Otilia Cinteză, Irina Zarafu, Cristian Petcu, Andreea Matei, Catalin Daniel Constantinescu
Read original paper ↗ ·Acid catalyzed one-pot approach towards the synthesis of curcuminoid systems: unsymmetrical diarylidene cycloalkanones, exploration of their single crystals, optical and nonlinear optical properties
RSC Advances · 2023
Akbar Ali, Zia Ud Din, Muhammad Ibrahim, Muhammad Haroon Ashfaq, Shabbir Muhammad, Dania Gull, Muhammad Nawaz Tahir, Edson Rodrigues Filho, Abdullah Godran Al-Sehemi, Muhammad Suleman
Read original paper ↗ ·Exploration of linear and third-order nonlinear optical properties for donor–π-linker–acceptor chromophores derived from ATT-2 based non-fullerene molecule
RSC Advances · 2023
Muhammad Sagir, Kalsoom Mushtaq, Muhammad Khalid, Mashal Khan, Muhammad Bilal Tahir, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach
RSC Advances · 2023
Saba Abid, Muhammad Khalid, Muhammad Sagir, Muhammad Imran, Ataualpa Albert Carmo Braga, Suvash Chandra Ojha
Read original paper ↗ ·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 · 2023
Faiza Ahsan, Khurshid Ayub
Read original paper ↗ ·Molecular structure tuning impact on optical linearity and nonlinearity of novel push-pull conjugated organic systems for photonic applications
Journal of Molecular Structure · 2023
Mohd Mehkoom, Abid Ali, Mohammad Jane Alam, Farman Ali, S. M. Afzal, Shabbir Ahmad
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 ↗ ·5,12‐Dihydroindolo[3,2‐a]Carbazole Derivatives‐Based Water Soluble Photoinitiators for 3D Antibacterial Hydrogels Preparation
Small · 2023
Hong Chen, Timur Borjigin, Christophe Regeard, Pu Xiao, Frédéric Dumur, Jacques Lalevée
Read original paper ↗ ·Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration
Polymers · 2023
Muhammad Nadeem Arshad, Iqra Shafiq, Muhammad Khalid, Mohammad Asad, Abdullah Mohamed Asiri, Maha Moteb Alotaibi, Ataualpa Albert Carmo Braga, Anish Khan, Khalid Ahmad Alamry
Read original paper ↗ ·Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study
Molecules · 2023
Muhammad Usman Khan, Faiza Shafiq, Sanaa S. Al Abbad, Junaid Yaqoob, Riaz Hussain, Zainab H. A. Alsunaidi, Ghulam Mustafa, Shabbir Hussain
Read original paper ↗ ·Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study
Journal of Molecular Structure · 2023
Shahid Hussain, Muhammad Adeel, Muhammad Khalid, Ume Aiman, Alexander Villinger, Ataualpa Albert Carmo Braga, Saad M. Alshehri, Muhammad Adnan Asghar
Read original paper ↗ ·Quantum Chemical Exploration of A−π1–D1–π2–D2‑Type Compounds for the Exploration of Chemical Reactivity, Optoelectronic, and Third-order Nonlinear Optical Properties
ACS Omega · 2023
Ghulam Mustafa, Iqra Shafiq, Qurat-ul-ain Shaikh, Ayesha Mustafa, Romaisa Zahid, Faiz Rasool, Muhammad Adnan Asghar, Rabia Baby, Saad M. Alshehri, Muhammad Haroon
Read original paper ↗ ·The Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives
Polycyclic aromatic compounds · 2023
Dian Alwani Zainuri, Mundzir Abdullah, Siti Nabilla Aliya Mohd Nizar, Siti Noor Farhana Ab Rahman, Nurhamidahtulhusna Zahari, Muhamad Fikri Zaini, Mohamad Aizat Abu Bakar, Suhana Arshad B, Ibrahim Abdul Razak
Read original paper ↗ ·The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells
Materials Chemistry and Physics · 2023
Iqra Shafiq, Muhammad Khalid, Malaika Muneer, Muhammad Adnan Asghar, Rabia Baby, Sarfraz Ahmed, Tansir Ahamad, Sara Figueirêdo de Alcântara Morais, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies
Journal of Molecular Modeling · 2023
Snigdha K., Mohammed Musthafa T.N., Abdullah Mohamed Asiri, Khalid Ahmad Alamry, Mohammad Asad
Read original paper ↗ ·Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties
ChemistrySelect · 2023
Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Hasnain Mehmood, Ataualpa Albert Carmo Braga, Norah Saad Alhokbany, Sarfraz Ahmed
Read original paper ↗ ·Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective
ACS Omega · 2023
Muhammad Haroon, Tashfeen Akhtar, Qurat-ul-ain Shaikh, Hasnain Mehmood, Muhammad Khalid, Muhammad Adnan Asghar, Saad M. Alshehri, Suvash Chandra Ojha
Read original paper ↗ ·Tuning nonlinear optical properties of tetracyclopentatetraphenylnene by superhalogens doping: Quantum chemical perspective of novel NLO materials for modern optoelectronic applications
Materials Science and Engineering B · 2023
Azka Asif, Muhammad Usman Khan, Junaid Yaqoob, Ghulam Mustafa, Saeed Ahmed, Norah Saad Alhokbany, Zunaira Shafiq, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach
Polycyclic aromatic compounds · 2023
Hasnain Mehmood, Tashfeen Akhtar, Muhammad Haroon, Muhammad Khalid, Simon Woodward, Iqra Shafiq, Ataualpa Albert Carmo Braga, Norah Saad Alhokbany
Read original paper ↗ ·Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour
Arabian Journal for Science and Engineering · 2023
Muhammad Khalid, Rabia Maqsood, Iqra Shafiq, Rabia Baby, Muhammad Adnan Asghar, Sarfraz Ahmed, Saad M. Alshehri, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Synthesis of a novel organic chromophore (HCzN) for photophysical and nonlinear optical response showing its potential in photonic applications
Optical and Quantum Electronics · 2023
Abid Ali, Mohd Mehkoom, Farman Ali, S. M. Afzal, Shabbir Ahmad
Read original paper ↗ ·Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior
Journal of Photochemistry and Photobiology A Chemistry · 2023
Muhammad Khalid, Iqra Shafiq, Suvash Chandra Ojha, Ataualpa Albert Carmo Braga, Tansir Ahamad, Muhammad Arshad
Read original paper ↗ ·Femtosecond nonlinear optical properties of push–pull chromopohores using Z-scan technique: experimental and computational studies
Optical and Quantum Electronics · 2023
Mohamed E. El‐Khouly, Ahmed M. Kobaisy, Hanan Ahmed, Morad M. El‐Hendawy, Mohsen Ghali, Waleed Ahmed El-Said, Abduallah S. Al-Bogami, Tarek Ali Mohamed
Read original paper ↗ ·Nano‐sized Co(II), Ni(II), and Zr(IV) complexes of quinaldine‐based azo dye for promising therapeutic and catalytic applications: Synthesis, characterization, density functional theory studies and molecular docking
Applied Organometallic Chemistry · 2023
Abdalla M. Khedr, Mohamed Gaber, Mohsen Elsharkawy, Eman A. Bakr, Faten M. Atlam
Read original paper ↗ ·Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT
Journal of Photochemistry and Photobiology A Chemistry · 2023
Muhammad Usman Khan, Faiza Shafiq, Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Khalid, Junaid Yaqoob, Muhammad Arshad, Saad M. Alshehri, Rais Ahmad Khan
Read original paper ↗ ·Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study
Scientific Reports · 2023
Iqra Shafiq, Muhammad Khalid, Muhammad Adnan Asghar, Rabia Baby, Ataualpa Albert Carmo Braga, Saad M. Alshehri, Sarfraz Ahmed
Read original paper ↗ ·D-π-A push-pull chromophores based on N,N-Diethylaniline as a donor for NLO applications: Effects of structural modification of π-linkers
Journal of Molecular Structure · 2023
Ahmed Azaid, Marwa Alaqarbeh, Tayeb Abram, Marzouk Raftani, Rchid Kacimi, Youness Khaddam, Abdelouahid Sbai, Tahar Lakhlifi, Mohammed Bouachrıne
Read original paper ↗ ·Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: A DFT approach
Synthetic Metals · 2023
Iqra Shafiq, Muhammad Khalid, Nadeem Raza, Ataualpa Albert Carmo Braga, Mohamed Khairy, Muhammad Adnan Asghar
Read original paper ↗ ·Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells
Arabian Journal of Chemistry · 2023
Muhammad Khalid, Ayesha Mustafa, Sarfraz Ahmed, Muhammad Adnan Asghar, Tansir Ahamad, Ataualpa Albert Carmo Braga, Suvash Chandra Ojha
Read original paper ↗ ·Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach
Polycyclic aromatic compounds · 2023
Saadia Haq, Uzma Shoukat, Iqra Shafiq, Muhammad Adnan Asghar, Muhammad Nadeem Arshad, Tansir Ahamad, Rabia Baby
Read original paper ↗ ·Exploration of key electronic and optical nonlinearity properties of synthesized salicylaldehyde based compounds via quantum chemical approach
Optical and Quantum Electronics · 2023
Rifat Jawaria, Farwa Fareed, Iqra Shafiq, Umme Hani, Noreen Khalid, Muhammad Imran, Nadeem Raza
Read original paper ↗ ·