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
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 ↗ ·A computational study of ZnFeX2 (X = S, Se, Te) Nano-clusters having photovoltaic applications
Materials Science in Semiconductor Processing · 2023
Saloni Saloni, Prabhat Ranjan, Tanmoy Chakraborty
Read original paper ↗ ·Surface Functionalization of Sulflower with Superhalogens Doping to Achieve Robustly Large Nonlinear Optical Response: Interactive Design Computation of New NLO Materials for Modern Electro-Optic Applications
Polycyclic aromatic compounds · 2023
Abida Anwar, Riaz Hussain, Muhammad Usman Khan, Junaid Yaqoob, Mohamed Bourass, Norah Saad Alhokbany
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 ↗ ·Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials
Structural Chemistry · 2023
Muhammad Nouman, Areeba Asif, Javed Iqbal M, Shaimaa A. M. Abdelmohsen, Lamia Abu El Maati, Norah A. M. Alsaif
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 novel naphthalene-fused octacyclic core-based non-fullerene acceptor materials with augmented optoelectronic attributes for stable and efficient solar cells
Journal of Molecular Structure · 2023
Muhammad Awais Afzal, Muhammad Usman Khan, Muhammad Usman Alvi, Junaid Yaqoob, Norah Saad Alhokbany, Saeed Ahmed, Muhammad Ramzan Saeed Ashraf Janjua
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 ↗ ·DFT molecular simulations for static, dynamic and solvent-dependent nonlinear optical properties of triphenylamine-carbazole-based organic dyes with D-D-A framework
Journal of Molecular Liquids · 2023
Muhammad Usman Khan, Sehar Nadeem, Aliha Fatima, Junaid Yaqoob, Muhammad Khalid, Faheem Abbas, Norah Saad Alhokbany, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Impact of π-Linkers Modifications on Tuning Nonlinear Optical Amplitudes of Pyridoquinazolinone-Based Aromatic Dyes: A Rational Entry to Novel D-π-A NLO Materials
Polycyclic aromatic compounds · 2023
Muhammad Usman Khan, Aliha Fatima, Sehar Nadeem, Faheem Abbas, Tansir Ahamad
Read original paper ↗ ·Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives
Journal of Photochemistry and Photobiology A Chemistry · 2023
Muhammad Khalid, Ayesha Mustafa, Ataualpa Albert Carmo Braga, Muhammad Adnan Asghar, Nadeem Raza, Mohamed Khairy
Read original paper ↗ ·First principles study of nonlinear optical, electronic properties and absorption spectra of some anti-HIV drugs: a comparative approach
Optical and Quantum Electronics · 2023
Shiv Kumar, Gargi Tiwari, Madan Singh Chauhan, Dipendra Sharma
Read original paper ↗ ·Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study
Journal of Molecular Modeling · 2023
Usha Mandal, Hasibul Beg, Ajay Misra
Read original paper ↗ ·Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: A DFT approach
Journal of Molecular Liquids · 2023
Iqra Shafiq, Muhammad Khalid, Ataualpa Albert Carmo Braga, Zara Tariq, Norah Saad Alhokbany, Ke Chen
Read original paper ↗ ·Hybrid functional materials and their applications
Elsevier eBooks · 2023
Irfan Ul Hasan, Fatima Tuz Zohora, Md. Joynal Abedin, Md Zillur Rahman
Read original paper ↗ ·Designing Potential Anti-Alzheimer's Agents: Template Synthesis, Structural and Theoretical Studies, and Biological Evaluation of a Nickel(Ii) Complex with an N4-Tetradentate 1,2,4-Triazole-Derived Ligand
SSRN Electronic Journal · 2024
Yevgen V. Herasymenko, Maxym O. Plutenko, Dmytro M. Khomenko, Md. Serajul Haque Faizi, Sergiu G. Shova, Irina A. Golenya, Rostyslav D. Lampeka, Igor O. Fritsky
Read original paper ↗ ·Synergistic charge-transfer dynamics of novel pyridoquinazolindone-containing triphenylamine-based push–pull chromophores: from structural optimization to performance metrics in photovoltaic solar cells and static, dynamic, solvent-dependent nonlinear optical response applications
RSC Advances · 2024
Sehar Nadeem, Abida Anwar, Muhammad Usman Khan, Abrar U. Hassan, Khalid Abdullah Alrashidi
Read original paper ↗ ·Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[ c ][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells
Industrial & Engineering Chemistry Research · 2024
Muhammad Khalid, Muhammad Sagir, Muhammad Zahid, Sara Figueirêdo de Alcântara Morais, Muhammad Saqib, Sami Ullah, Khurram Shahzad Munawar, Ataualpa Albert Carmo Braga, Mohammed Ali Assiri
Read original paper ↗ ·Exploration of key electronic properties and optical nonlinearity of diamine based Schiff bases: Spectroscopic characterization and DFT study
Journal of Molecular Structure · 2024
Shoaib Tariq, Muhammad Nawaz Tahir, Iqra Shafiq, Muhammad Saqib, Saadia Haq, Hina Aftab, Muhammad Imran, Zahid Shafiq
Read original paper ↗ ·Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications
Physica Scripta · 2024
Shahid Abbas, Riaz Hussain, Muhammad Durair Sajjad Haider, Komal Jawad, Noureen Kanwal, Ajaz Hussain, Riaz Hussain, Khurshid Ayub, Mohammed Ali Assiri
Read original paper ↗ ·Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds
Journal of Molecular Modeling · 2024
Saadia Haq, Areej Tariq, Salma Naz, Saba Abid, Muhammad Nadeem Akhtar, Saifullah Bullo, Norah Saad Alhokbany, Sarfraz Ahmed
Read original paper ↗ ·Enhancing the photovoltaic properties of phenothiazine-based chromophores via structural integration of selenophene analogues
Computational and Theoretical Chemistry · 2024
Iqra Shafiq, Saadia Haq, Mashal Khan, Norah Saad Alhokbany, Rabia Baby, Sarfraz Ahmed
Read original paper ↗ ·Synthesis, structural and theoretical studies, and biological evaluation of a nickel(II) complex derived from N4-tetradentate 1,2,4-triazole-derived ligand as potential anti-Alzheimer's agent
Journal of Molecular Structure · 2024
Yevgen V. Herasymenko, Maxym O. Plutenko, Dmytro M. Khomenko, Md. Serajul Haque Faizi, Sergiu G. Shova, Irina A. Golenya, Rostyslav D. Lampeka, Igor O. Fritsky
Read original paper ↗ ·Investigation on the effect of complex formation on prominent high static/dynamic first and second hyperpolarizability of Co(II) complex including 4-chloro-Pyridine-2-Carboxylic acid
Materials Science in Semiconductor Processing · 2024
Merve Şimşek, Ömer Tamer, Necmi Dege, Davut Avcı, Yusuf Atalay
Read original paper ↗ ·Synthesis and Optical and Nonlinear Optical Properties of Linear and Two-Dimensional Charge Transfer Chromophores Based on Polyoxometalates
Inorganic Chemistry · 2024
Bethany R. Hood, Yovan de Coene, Claire F. Jones, Ivan Lopez-Poves, Noah Deveaux, Nathan R. Halcovitch, Benoît R. Champagne, Koen Clays, John Fielden
Read original paper ↗ ·Enhanced Mobility of Electrons Via the Peripheral and Spacer Moieties into Perylene Diimide-Based Compounds Lead to Promising Photovoltaic Properties: Perovskite Solar Cells
SSRN Electronic Journal · 2025
Mashal Khan, Muhammad Nadeem Arshad, Shahzad Murtaza, Ataualpa Albert Carmo Braga, Tansir Ahamad, Muhammad Khalid
Read original paper ↗ ·Optimizing hole transport efficiency in perovskite solar cells by structural modeling of 1,4-dihydropyrrolo[3,2- b ]pyrroles with various donors: a DFT approach
RSC Advances · 2025
Iqra Shafiq, Fatima Sarwar, Abid Hussain, Khalid Mahmood, Muhammad Imran, Ke Chen
Read original paper ↗ ·Molecular Tailoring by Furan and Thiophene Heterocycles to Optimize Nonlinear Optical and Photovoltaic Efficiency
Journal of Photochemistry and Photobiology A Chemistry · 2025
Shabbir Muhammad, Jannat Bibi, Bakhet A. Alqurashy, Saleh S. Alarfaji, Abul Kalam, Aijaz Rasool Chaudhry, Abdullah Godran Al-Sehemi
Read original paper ↗ ·Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach
World Journal of Applied Chemistry · 2025
Neelam Shahzadi, Iqra Naz, Rehmat Illahi
Read original paper ↗ ·Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications
Journal of Computational Biophysics and Chemistry · 2025
Nora Hamad Al‐Shaalan, Muhammad Usman Khan, Muhammad Ramzan Saeed Ashraf Janjua, Abida Anwar, Junaid Yaqoob, Sehar Nadeem, Mohammed A. Amin
Read original paper ↗ ·Exploring the Nonlinear Optical Properties of Difluorobenzyl Derivatives: Synthesis and DFT Analysis
Structural Chemistry · 2025
Irfan Mushtaq, Adnan Ahmed, Maqbool Ahmad, Jin‐Cherng Lien, Tingwei Zhang, Ume Aiman, Mumtaz Hussain
Read original paper ↗ ·Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency
Scientific Reports · 2025
Mashal Khan, Maria Zafar, Zafar Ullah, Iqra Shafiq, Saifullah Bullo, Tansir Ahamad, Ke Chen
Read original paper ↗ ·Solvent effect and intensity dependence on NLO behaviour of thiazole-furan chromophores: An optical limiting application
Journal of Molecular Liquids · 2025
P. Aswathy, Isaac Hubert Joe, Badiadka Narayana, Balladka Kunhanna SAROJINI, Kishori Ramachandra Harshitha, J. Clemy Monicka
Read original paper ↗ ·Synergistic alteration of end-capped groups into central core fused perylene-based materials to boost their photovoltaic properties
Journal of Computational Electronics · 2025
Mashal Khan, Laiba Amir, Sadia Jamal, Faiz Rasool, Tansir Ahamad, Nayab Tahir
Read original paper ↗ ·Enhanced Mobility of Electrons via the Peripheral and Spacer Moieties Into Perylene Diimide‐Based Compounds Lead to Promising Photovoltaic Properties: A DFT/TD‐DFT Insight
Journal of Physical Organic Chemistry · 2025
Mashal Khan, Muhammad Khalid, Muhammad Imran, Shahzad Murtaza, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Key Electronic, Optical Nonlinearity and Structural Insights Into Brominated Spiropyrrolidines: A Combined SC‐XRD and DFT Study
ChemistrySelect · 2026
Sulaiman Y. M. Alfaifi, Mohammad Asad, Muhammad Nadeem Arshad, Khalid Ahmed Alzahrani, Hadi M. Marwani, Mohammad Mahboob Alam, Syed Nazreen, Iram Irshad, Iqra Shafiq
Read original paper ↗ ·Evaluation of Electronic, Optoelectronic, and Nonlinear Optical Responses in Functionalized Pyrazine Chromophores: A Density Functional Theory Study
Energy Technology · 2026
Iram Irshad, Muhammad Ishaq, Muhammad Umar, I. A. Khan
Read original paper ↗ ·Structural, spectroscopic, computational, molecular docking and NLO analysis of a novel 1,3,4-oxadiazole
Journal of the Indian Chemical Society · 2026
A. Suhta, Hanifi Özşanlı, Sema Şenoğlu, Sevgi Karakuş, Ufuk Çoruh
Read original paper ↗ ·A novel pentanuclear cobalt (II)-thiocyanate coordination complex: From NLO responsiveness to in vitro anticancer and anti-alzheimer potential
Journal of Molecular Structure · 2026
Jawher Makhlouf, Sibel Demi̇r Kanmazalp, Yusuf Sert, Füreya Elif Öztürkkan, Arto Valkonen, Wajda Smirani Sta
Read original paper ↗ ·Synthesis, DFT Characterization and In Silico Evaluation of 1-(4-Methylpiperazin-1-yl-methyl)-3-benzyl-4-(4-hydroxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (MBHT)
Turkish Journal of Science and Technology · 2026
Songül Boy, Kenan Gören, Mehmet Bağlan, Sevda Manap, Haydar Yüksek
Read original paper ↗ ·