Photophysical properties of Pt(ii) complexes based on the benzoquinoline (bzq) ligand with OLED implication: a theoretical study

Batool Moradpour and Reza Omidyan

RSC Adv., 2024, 14, 20278
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p-Phenyleneethynylene unit-conjugated dimeric zinc-phthalocyanines in bulk heterojunction solar cells: a comparative experimental and theoretical study

Gülenay Tunç, Gizem Gümüşgöz Çelik, Betül Canımkurbey, Burcu Dedeoglu and Ayşe Gül Gürek

New J. Chem., 2025, 49, 8102
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Cyclohexane-1,3-dione Derivatives as Future Therapeutic Agents for NSCLC: QSAR Modeling, In Silico ADME-Tox Properties, and Structure-Based Drug Designing Approach

Ossama Daoui, Souad Elkhattabi, Mohamed Bakhouch, Salah Belaidi, Richie R. Bhandare, Afzal B. Shaik, Suraj N. Mali and Samir Chtita

ACS Omega, 2023, 8, 4294
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Tuning the BOAPY derivatives for enhancing the NLO properties using flanking groups – A DFT & TD-DFT study

Serangolam Krishnasami Sridhar and Rajadurai Vijay Solomon

Computational and Theoretical Chemistry, 2025, 1244, 115062
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C6N8 carbon-nitride monolayer as a sensitive SERS-active sensor and carrier for methimazole: DFT, solvent and docking insights

Jamelah S. Al-Otaibi, Y. Sheena Mary, Unnati Jethawa, Brahmananda Chakraborty and Maria Cristina Gamberini

Surface Science, 2026, 768, 122944
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Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon

Xin Chen and Xiao-wu Liu

Computational and Theoretical Chemistry, 2024, 1236, 114583
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A Novel Pyridopyrimidine Derivative as a Potential Breast Cancer Agent: DFT, Docking, MD Simulation, and Cytotoxic Studies

Anushree Maurya, Lamya H. Al‐Wahaibi, Mamta Pal, Raj Shukla, Zohra Siddiqui, Shilendra K. Pathak, Ruchi Srivastava, Vikas K. Shukla, Himani Kulshrestha, Mustafa Kurban, Ali A. El‐Emam, Onkar Prasad and Leena Sinha

Chemistry & Biodiversity, 2025, 22
DOI: 10.1002/cbdv.202501955

Internal Analysis and Parameter Optimization of Bilayer Organic Solar Cell

Paritosh Chamola and Poornima Mittal

Advcd Theory and Sims, 2026, 9
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Decorated BN nanocones as NLO-active nanocarriers of nitrosourea anticancer drug: A DFT study

Maryam Souri

Computational and Theoretical Chemistry, 2025, 1253, 115423
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Electron Properties of Baicalein and its Derivatives via Quantum Chemistry Calculation: The Effect of Hydroxyl-substitution at A and C Rings

Xiong Li

LOC, 2024, 21, 983
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Molecular insights into balanced hole and electron transport in urea-modified fluorene for OLED applications

G.S. Gopika Krishnan and K. Muraleedharan

Materials Today Quantum, 2026, 9, 100060
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Defect and solvent engineering of optoelectronic response in 2D materials: A DFT study on graphene, silicon carbide, and boron nitride for solar cell sensitizers

Mohammed A. Al-Seady, Lina Abd Oun AL-Jamal, Eman Ahmed and Mousumi Upadhyay Kahaly

Results in Physics, 2025, 75, 108319
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Computational and spectroscopic insights into 2-(3-methylureido)acetic acid (MUA) adsorption and sensing on coinage bimetallic nanoclusters

Jamelah S. Al-Otaibi, Fowzia S. Alamro, Aljawhara H. Almugrin, Y. Sheena Mary, Gaurav Jhaa, Roxy. M.S and Maria Cristina Gamberini

Chemical Physics, 2026, 604, 113100
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Exploring the drug delivery capabilities of Nb2C MXene functionalized with oxygen and fluorine: A DFT study

Mahmoud A.S. Sakr, Hazem Abdelsalam, Nahed H. Teleb, Mohamed A. Saad, Omar H. Abd-Elkader, Yushen Liu and Qinfang Zhang

Journal of Molecular Graphics and Modelling, 2025, 136, 108937
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A DFT and TD-DFT studies of the photosensitizing capabilities of thiophene-based dyes

Jones Anan, Emmanuel Adu Fosu, Collins Obuah, Micheal Kojo Ainooson, Albert Aniagyei, Louis Hamenu, Anita Oppong and Alfred Muller

Computational and Theoretical Chemistry, 2024, 1237, 114633
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Diisopropylammonium hydrogen squarate: Synthesis and comprehensive analysis of non-linear optical co-crystal using X-ray, Hirshfeld, mechanical, optical and DFT methods

Preetika Dhawan, Karan Grover, Anupama Saini, Sahil Goel, Ranjana Jha and Harsh Yadav

Journal of Molecular Structure, 2024, 1318, 139197
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Quantum chemical investigation of (B, Al, Ga, Ge, Si, N, and P)-doped C60 in sensing Ferulic acid

Praval Pratap Singh, Chandraniv Dey, Aneena Raphel, Fajir Mohammed and Sudip Chakraborty

Computational and Theoretical Chemistry, 2025, 1244, 114998
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A DFT/TD-DFT Study on Pyridine-Anchored Schiff Base Molecules for DSSC Applications

Melike Ayaz and Yusuf Erdoğdu

Gazi University Journal of Science, 2024, 37, 1480
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Dual-blade-propeller typed SMDs: π-bridge regulation effect on photovoltaic performance

Chang Liu, Lunxiang Yin, Yaru Liu, Peiwen Jiang and Yanqin Li

Journal of Molecular Structure, 2025, 1319, 139525
DOI: 10.1016/j.molstruc.2024.139525

Investigation of favipiravir complexation through double iron chelation: experimental and theoretical insights

Aymen Labidi, Outaf Fliss, Ahmed Souemti, Latifa Latrous and Adel Megriche

Chem. Pap., 2024, 78, 9461
DOI: 10.1007/s11696-024-03757-z

Potentiality of 1-(4-nitrophenyl)-2-pyrrolidine methanol as an efficient photosensitizing material: A multi-solvent first principle DFT study

Vivek Dhuliya, L.P. Purohit, Shradha Lakhera and Meenakshi Rana

Materials Science in Semiconductor Processing, 2025, 188, 109231
DOI: 10.1016/j.mssp.2024.109231

A comprehensive investigation of the synthesis, spectral, DFT, and optical properties of a novel oxadiazolyl-pyrano[3,2-c]quinoline for photosensor applications

A.A.M. Farag, N. Roushdy, Al-Shimaa Badran, A.A. Atta, Ali A. Alkathiri and Magdy A. Ibrahim

Journal of Molecular Structure, 2024, 1318, 139387
DOI: 10.1016/j.molstruc.2024.139387

Computational study of new small molecules D-A based on triphenylamines for bulk heterojunction solar cells (BHJ)

Rahma El Mouhi, Ahmed Slimi, Souad El Khattabi, Adil Touimi Benjelloun, Asmae Fitri, Mohammed Benzakour, Mohammed Mcharfi and Mustafa Kurban

Computational and Theoretical Chemistry, 2024, 1241, 114899
DOI: 10.1016/j.comptc.2024.114899

Synthesis of reduced graphene oxide and Nickel oxide/reduced graphene oxide composite materials for supercapacitor applications and their computational investigations

Suveksha Tamang, Sadhna Rai, Manas Kumar Mondal, Nayan Kamal Bhattacharyya, Reetik Singh, Sanat Kumar Mukherjee and Joydeep Biswas

Journal of Molecular Structure, 2024, 1315, 138865
DOI: 10.1016/j.molstruc.2024.138865

Implementation of bridged copolymerisation to optimise the optical properties of porphyrin: applications in dye-sensitized solar cells

Nouake Kodji, Crevain Souop Tala Foadin, Sali Mohammadou, Fridolin Tchangnwa Nya and Geh Wilson Ejuh

Molecular Physics, 2025, 123
DOI: 10.1080/00268976.2024.2345727

Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

R. Kacimi, U. Ali, A. Azaid, S. Sarfaraz, M. Raftani, L. Bejjit and M. Bouachrine

Computational and Theoretical Chemistry, 2024, 1233, 114475
DOI: 10.1016/j.comptc.2024.114475

Experimental and Theoretical Monitoring of the Adsorption of 2,4-Dimethylphenol on Coturnix Coturnix Japonica Eggshell

Belgin Tunalı, Deniz Türköz Altuğ, Taner Kalaycı and Neslihan Kaya Kınaytürk

Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, 2024, 19, 144
DOI: 10.29233/sdufeffd.1471693

Influence of metal oxides on circumcorannulene for the design of new push-pull corannulene models: applications in nano-electronics, optoelectronics and non-linear optics

Barnabas Aloumko, Crevain Souop Tala Foadin, Sali Mohammadou, Fridolin Tchangnwa Nya and Geh Wilson Ejuh

Molecular Simulation, 2024, 50, 353
DOI: 10.1080/08927022.2024.2316072

Exploring Acceptor Modification in Helicene‐Phenylamine‐Based Small Molecules for Organic and Perovskite Solar Cells

Rida Fatima, Javed Iqbal, Shamsa Bibi and Muhammad Yaseen

Energy Tech, 2024, 12
DOI: 10.1002/ente.202301019

Zea mays bracts extract as an eco-friendly corrosion inhibitor for steel in HCl pickling solution: Experimental and simulation studies

Jia-hao Zhu, Bi-lan Lin, Tian-hu Duan, Han-quan Lin, Guo-yu Zhang, Xin-xin Zhou and Yu-ye Xu

Arabian Journal of Chemistry, 2024, 17, 105895
DOI: 10.1016/j.arabjc.2024.105895