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Dual activation mode indanedione-based fluorometric probe for CN− sensing: application in bioimaging, fingerprint imaging, and food sample analysis

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Designing ferrocenyl thiophene chalcones as light harvester candidates for dye-sensitized solar cells

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Journal of Organometallic Chemistry, 2024, 1022, 123415
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Comparing green and conventional methods for Schiff base synthesis and unveiling environmental stability applications: a review

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Journal of Coordination Chemistry, 2024, 77, 921
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Theoretical investigation of the electro-optical properties of new II-conjugated molecules based on phenyl and pyrrole for organic light-emitting diodes (OLED) applications: a DFT approach

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Opt Quant Electron, 2025, 57
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Multicomponent synthesis of imidazol-1-yl-5-oxo-1,2,4-triazol-4-yl-benzoic acids from N-carboxyphenyl sydnone as novel dyes for dye sensitized solar cells

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Current Progress of Efficient Active Layers for Organic, Chalcogenide and Perovskite-Based Solar Cells: A Perspective

Francisca Werlinger, Camilo Segura, Javier Martínez, Igor Osorio-Roman, Danilo Jara, Seog Joon Yoon and Andrés Fabián Gualdrón-Reyes

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Investigating the acceptor tuned effect on INPOD-based efficient D-π-A organic chromophores for optoelectronic utilization through quantum chemical analysis

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Materials Science in Semiconductor Processing, 2025, 185, 109015
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Exploring the effect of aromatic π-spacers on the photophysical properties of triphenylamine and indoline dyes in DSSCs

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Opt Quant Electron, 2025, 57
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Computational design of BODIPY-based donor-acceptor-donor molecules for enhanced organic solar cells: A DFT and TD-DFT study

Adel Alhowyan, Wael A. Mahdi and Ahmed Obaidullah

Synthetic Metals, 2025, 314, 117910
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Solvation effects on the excitation dynamics, structural and photorelaxation, quantum chemical investigation, and photophysical properties of 2D p-expanded quinoidal terthiophene (2DQTTs): Outlook from Ab-initio calculations

Thomas O. Magu, Terkumbur E. Gber, Rasaq A. Adams, MaryAnn A. Odume and Sunday S. Ikiensikimama

Computational and Theoretical Chemistry, 2024, 1236, 114554
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A DFT/TD-DFT study on the π-spacer effect of coumarin 102-Based dyes for dye-sensitized solar cells applications

Mostafa Saad Ebied

Phys. Scr., 2025, 100, 015992
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Computational Insight into the Optoelectronic and Chemical Reactivity Properties of Metal-Free Phenothiazine Based D-π-A Dye-Sensitizers for Solar Cells Application: DFT and TD-DFT Methods

William Ojoniko Anthony, Kehinde Gabriel Obiyenwa, Muhammed Kabir Abubakar, Olalekan Wasiu Salawu and Banjo Semire

Chemistry Africa, 2024, 7, 5623
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Design and computational analysis of benzothiadiazole-fluorene based molecules for organic light-emitting diodes and high-efficiency organic solar cells

Rchid Kacimi, Roland Hayn, Ahmed Azaid, Marzouk Raftani, Lahcen Bejjit and Mohammed Bouachrine

Materials Science in Semiconductor Processing, 2025, 190, 109356
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Phenyl-9 H -Phenothiazine and phenyl-9 H -Phenoxazine-based metal free dye-sensitizers (D-A2-π-A1) with thieno[3,4-b]pyrazine auxiliary acceptor for Dye-Sensitized Solar Cell applications: DFT and TD-DFT computational studies

Muhammed Kabir Abubakar, William Ojoniko Anthony, Kehinde Gabriel Obiyenwa, Olalekan Wasiu Salaw and Banjo Semire

Journal of Sulfur Chemistry, 2025, 46, 479
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Exploring the optoelectrical parameters of natural dyes as potential cost-effective light harvesting materials for dye-sensitized solar cells

Bashi Thipe, Cosmas Muiva and Mosimanegape Thobega

Phys. Scr., 2025, 100, 095913
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Synthesis and characterization of substituted 3-((4-methyl-2-oxo-2H-chromen-7-yl)imino)indolin-2-one derivatives as Photosensitizers for solar cell application and their NLO properties

Y. Surendranaik, Talavara Venkatesh, C.C. Vidyasagar and L.S. Manjunatha

Journal of Molecular Structure, 2026, 1350, 143954
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The effect of π-spacer on D-A'-π-a system organic dyes for dye-sensitized solar cells (DSSCs) technology: a computational approach”

Michael Kennedy Sanama, Ismail Abubakari and Surendra Babu Numbury

Oxford Open Materials Science, 2024, 4
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Ultra-fast prediction of D-π-A organic dye absorption maximum with advanced ensemble deep learning models

Mohamed M. Elsenety

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2025, 329, 125536
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A theoretical approach to enhance light harvesting in dye-sensitized solar cells through strategic Ni-porphyrin dye modifications

Rama Rathi, Soumadip Banerjee, Ishita Bhattacharya, Avik Ghosh and Abhijit K. Das

Solar Energy, 2025, 294, 113493
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Computational investigations on Heteroleptic Dithiocarbimate–diamine-based metal complexes as photosensitizers in dye-sensitized solar cells

Santosh Kumar Singh, Aman Kumar, Sudip Mandal and Suman Kushwaha

Computational and Theoretical Chemistry, 2025, 1251, 115322
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Exploring the impact of substituents on the photophysical properties of boron dipyrromethene dyes for enhanced photovoltaic performance

Peng Cui and Zichao Ling

Phys. Scr., 2025, 100, 025410
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Combined experimental and DFT investigation on photovoltaic performance of low-cost metal-free organic dye-sensitized solar cells

M. Kandasamy, S. Suresh, M. Deepan Kumar, S. Murugesan, M. Selvaraj, K. Prem Ananth, Niraj Kumar, Ahmad Husain, N. Pugazhenthiran, P. Sathishkumar and M.N.M. Ansari

Inorganic Chemistry Communications, 2024, 164, 112406
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Novel push–pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCs

Mourad Zouaoui-Rabah, Abdelkader M. Elhorri, Madani Hedidi, Hicham Mahdjoub–Araibi, Laib Assia and Mahammed Zenati

J Mol Model, 2025, 31
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Axial/Peripheral Halogen‐Substituted Phenoxy Boron Subphthalocyanines for Application as Electron Acceptors Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells: A DFT Approach

Brahim Lakehal, Salima Lakehal, Hichem Bencherif, Douniazed Hannachi, Christophe Morell and Henry Chermette

ChemistrySelect, 2024, 9
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Influence of Plasmonic Au@Cl/N Co‐doped Carbon Dots on the Performance of Dye‐Sensitized Solar Cells

Zeinab Hezarkhani and Rahim Ghadari

Applied Organom Chemis, 2025, 39
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The evolution of organic materials for efficient dye-sensitized solar cells

Kamal Prajapat, Mahesh Dhonde, Kirti Sahu, Prateek Bhojane, VVS Murty and Parasharam M. Shirage

Journal of Photochemistry and Photobiology C: Photochemistry Reviews, 2023, 55, 100586
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Theoretical Studies on the Design of Benzo[1,2-c:4,5-c’]bis[1,2,5]selenadiazole Acceptor-Based Organic Dyes

Taylor Dorlus, Jing Wang and Jerzy Leszczynski

Crystals, 2024, 15, 30
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Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine

Zeeshana Bibi, Javed Iqbal, Ali Raza Ayub, Sehrish Gul and Amna Ayub

Journal of Molecular Graphics and Modelling, 2025, 140, 109112
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Density functional theory analysis of fluorene-based donor-π-acceptor dyes: Absorption spectral typing and performance under indoor lighting conditions

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DFT molecular simulations for designing anthradithiophene-based photo and thermally stable solar cell compounds with enhanced fill factor, open-circuit voltage, and optoelectronic properties

Sana Waheed, Muhammad Usman Khan, Abida Anwar, Ghulam Mustafa, Abrar Ul Hassan, Tansir Ahamad and Muhammad Ramzan Saeed Ashraf Janjua

Computational and Theoretical Chemistry, 2024, 1239, 114771
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Design, Synthesis and Photophysical Characterization of 9H-Fluorene Derivative-Based Organic Photosensitizers for Dye-Sensitized Solar Cells

M. Elanthendral, P. Vennila and G. Venkatesh

J Fluoresc, 2025
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Supramolecular assembly governed by tetrel, CN⋅⋅⋅π and other weak noncovalent interactions in two acrylonitrile derivatives with D-π-A topology: Crystallography, optical properties and theoretical studies

Enrique Pérez-Gutiérrez, Mani Udayakumar, Paulina Ceballos, Margarita Cerón, Perumal Venkatesan, M. Judith Percino and Subbiah Thamotharan

Journal of Molecular Structure, 2025, 1320, 139650
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Optoelectronic of Properties of N1-[4-(Diethylamino)phenyl]-N4,N4-diethyl-N1-(thiophen-2-yl)benzene-1,4-diamine-Based (D-A2-π-A) Dyes with Enzothiadiazole/Dihydrothieno[3,4-b][1,4]dioxine as Auxiliary Acceptor for DSSCs Applications: DFT/TD-DFT Approach

A. M. Olatunde, N. O. Adedokun, A. D. Owonikoko, G. K. Obiyenwa, W. O. Anthony and B. Semire

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DFT and TD‐DFT Studies of D‐π‐A Organic Dye Molecules with Different Spacers for highly Efficient Reliable Dye Sensitized Solar Cells

Nambury Surendra Babu, Maluak Paul Kuot Malang and Ismail Abubakari

ChemistryOpen, 2024, 13
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Systematic molecular engineering of π-spacer in Indoline-based dyes with D-A'-π-A framework to enhance the intramolecular charge transfer and photovoltaic properties in DSSC and NLO applications: DFT insight

Fay Alyahya and Nuha Wazzan

Chemical Physics, 2025, 594, 112666
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Spectroscopic, quantum computational investigation, light harvesting effect, In silco biological evaluations and molecular docking of novel pyrazole derivative - A potential anti-cancer agent

P. Manikandan, M. Kumar, S. Kaleeswaran, S. Chithra, P. Swarnamughi, Mohammad Nikpassand and Jayavelu Udaya Prakash

Journal of the Indian Chemical Society, 2025, 102, 101657
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Expanding Color Control of Anodically Coloring Electrochromes Based on Electron-Rich 1,4-Dihydropyrrolo[3,2-b]pyrroles

Allison M. Hawks, Lillian M. Daniel, Valentino S. Sorto, Julia Mauro, Perry Skiouris and Graham S. Collier

ACS Appl. Opt. Mater., 2024, 2, 1235
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Novel quinoline-based sensitizers coupled with diethylenetriamine as a new co-adsorbent to improve photovoltaic performance of dye-sensitized solar cells

Saadet Sevindik, Merve Gezgin, Nagihan Öztürk, Barış Seçkin Arslan, Davut Avcı, Mehmet Nebioğlu and İlkay Şişman

Dyes and Pigments, 2023, 218, 111476
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Synthesis and design of carbazole-based organic sensitizers for DSSCs applications: experimental and theoretical approaches

K. Periyasamy, P. Sakthivel, G. Venkatesh, P. Vennila and Y. Sheena Mary

Chem. Pap., 2024, 78, 447
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Molecular design and theoretical investigation on novel (D)2-π-a photosensitizers based on coumarin dye: Impact of boron dipyrromethene bridge on UV–vis and optoelectronic properties

Farikou Tije, Crevain Souop Tala Foadin, Fridolin Tchangnwa Nya, Alhadji Malloum, Geh Wilson Ejuh and Jeanet Conradie

Computational and Theoretical Chemistry, 2025, 1248, 115182
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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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Improved efficiency and stability for acridine orange sensitizers by adding electron donating/accepting π-linker moieties

Mohammed Madani TAOUTI, Naceur SELMANE, Ali CHEKNANE and Hikmat S. HILAL

Computational and Theoretical Chemistry, 2024, 1234, 114550
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Computational Design and Optimization of Anthracene-Based Dyes for High-Efficiency Dye-Sensitized Solar Cells

Samson Olusegun Afolabi, Olubunmi Kolawole Akiode, Abel Kolawole Oyebamiji, Banjo Semire, Mopelola Abidemi Idowu, Ekaterina V. Skorb and Sergey Shityakov

J. Comput. Biophys. Chem., 2026, 25, 1103
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Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

Ahmed Azaid, Rchid Kacimi, Marwa Alaqarbeh, Marzouk Raftani, Tayeb Abram, Abdelouahid Sbai, Tahar Lakhlifi and Mohammed Bouachrine

Advcd Theory and Sims, 2023, 6
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Co‐Sensitization Effect of CNQDs and Anthocyanin on TiO2 for High‐Efficiency Dye‐Sensitized Solar Cells: Experimental and Theoretical Insights

Ivan H. Hameed, Maher K. Ali and Shinwar A. Idrees

ChemistrySelect, 2025, 10
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Design, synthesis and theoretical studies of imidazole and pyrrole fluorophores for enhanced OEDs performance

Kavinkumar Ravikumar and Milind Shrinivas Dangate

Journal of Molecular Structure, 2025, 1347, 143268
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Strategic core engineering of benzo[c][1,2,5]thiadiazole–4-alkoxythiazole donors: A pathway to low band gap photovoltaic materials

Diae Nebbach, Fatima Agda, Hassane Lgaz, Ali Aldalbahi, Ahmed Azaid, Savas Kaya, Mohammed Aziz Ajana, Tahar Lakhlifi and Mohammed Bouachrine

Journal of Solid State Chemistry, 2025, 350, 125470
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Fine structural tuning of diphenylaniline-based dyes for designing semiconductors relevant to dye-sensitized solar cells

Akbar Omidvar, Fatemeh Fazeli, Tahereh Ghaed-Sharaf and Reza Keshavarzi

Sci Rep, 2024, 14
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Effect of 3,4‐ethylenedioxythiophene (EDOT) as Bridged Spacer on DSSC and Non Linear Optical (NLO) Properties: A DFT Approach

Vandana Kumari Shukla and Nagaiyan Sekar

ChemistrySelect, 2024, 9
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The influence of metal-free thiophene spacer chain on optoelectronic analysis by TD-DFT method for efficient dye-sensitized solar cells with enhanced non-linear optical activity

Arunkumar Ammasi and Xue-Hai Ju

Journal of Physics and Chemistry of Solids, 2024, 193, 112155
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D-π-A push-pull chromophores based on N,N-Diethylaniline as a donor for NLO applications: Effects of structural modification of π-linkers

Ahmed Azaid, Marwa Alaqarbeh, Tayeb Abram, Marzouk Raftani, Rchid Kacimi, Youness Khaddam, Abdelouahid Sbai, Tahar Lakhlifi and Mohammed Bouachrine

Journal of Molecular Structure, 2024, 1295, 136602
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Performance Evaluation of Natural Dye-Sensitized Solar Cells: A Comparison of Density Functional Theory and Experimental Data on Chlorophyll, Anthocyanin, and Cocktail Dyes as Sensitizers

Muneer Hussain, Tahmineh Jalali, Leila Maftoon-Azad and Shahriar Osfouri

ACS Appl. Electron. Mater., 2024, 6, 1693
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Design new organic material based on triphenylamine (TPA) with D-π-A-π-D structure used as an electron donor for organic solar cells: A DFT approach

Ahmed Azaid, Tayeb Abram, Marwa Alaqarbeh, Marzouk Raftani, Rchid Kacimi, Abdelouahid Sbai, Tahar Lakhlifi and Mohammed Bouachrine

Journal of Molecular Graphics and Modelling, 2023, 122, 108470
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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
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DFT/TD-DFT study of novel triphenylamine-based dyes with azo moieties and π-spacer variations for enhanced dye-sensitized solar cell performance

Jubaer Ahmod Shakil, Shassatha Paul Saikat, Niloy Bhattacharjee, Md. Rithoan Hossain, Mahafuz Hossen, Jahidul Islam, Mayeen Uddin Khandaker, Jamal Uddin and Faisal Islam Chowdhury

Chemical Physics Impact, 2024, 9, 100725
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