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Molecular Simulation Volume 48, 2022 - Issue 2
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Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications

P.M. Anbarasana Department of Physics, Periyar University, Salem, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-2210-448XView further author information
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A. Arunkumara Department of Physics, Periyar University, Salem, IndiaView further author information
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Mohd Shkirb Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Department of Physics, King Khalid University, Abha, Saudi Arabia;c School of Science and Technology, Glocal University, Saharanpur, UP, IndiaORCID Iconhttps://orcid.org/0000-0003-2160-6063View further author information
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Pages 140-149 | Received 18 Feb 2021, Accepted 08 Oct 2021, Published online: 13 Nov 2021

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Chenxi Qu, Shuang Deng, Qi Cheng, Yinchun Jiao, Zilong Tang & Wanqiang Liu. (2022) Theoretical study on aggregation-induced emission of new multi-layer 3D chiral molecules. Molecular Simulation 48:12, pages 1102-1111.
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Lyudmila V. Dobysheva & Feodor F. Chausov. (2023) Hydrogen‐bond Peculiarities in Nitrilotris‐(Methylenephosphonato)‐Three‐aqua‐Iron(II) from XRD Experiment and DFT Calculation. ChemistrySelect 8:12.
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Arunkumar Ammasi, Ragavan Iruthayaraj, Anbarasan Ponnusamy Munusamy, Mohd Shkir, Balasubramani Vellingiri, Vasudeva Reddy Minnam Reddy & Woo Kyoung Kim. (2023) Molecular Screening of Different π-Linker-Based Organic Dyes for Optoelectronic Applications: Quantum Chemical Study. Journal of Electronic Materials.
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S. Aadheeswari, P. M. Anbarasan, A. Arunkumar & Mohd Shkir. (2023) Computational Study on D-π-A-Based Metal-Free Donor-Tuned Molecules for Efficient Organic Dye-Sensitized Solar Cells. Journal of Computational Biophysics and Chemistry 22:02, pages 231-241.
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Arunkumar Kathiravan, Madhu Deepan Kumar, M. Nagalakshmi Gayathri, J. Noel Joseph & Madhavan Jaccob. (2023) Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory. Journal of Molecular Modeling 29:3.
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Ali El-Rayyes & Mohamed R. Elmorsy. (2022) New 3-aryl-2-cyano-acrylohydrazide compounds as effective sensitizers for dye-sensitized solar cells: Photovoltaic performance over the standard dye N719 upon co-sensitization. Optical Materials 132, pages 112866.
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