RESEARCH PAPER · Journal of Molecular Modeling · 2024
Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach
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The influence of Hf (IV) metal chelation on the charge transfer and optoelectronic characteristics of Piceatannol as potential organic semiconductors: A theoretical study
Computational and Theoretical Chemistry · 2024-03-19
P.U. Neenu Krishna, Karuvanthodi Muraleedharan
Read original paper ↗ ·Comprehensive analysis of Indacaterol and Theophylline molecules: insights from DFT, FTIR, Raman, UV, molecular docking, and ADMET studies
Spectroscopy Letters · 2024-07-30
Güldane Sena Çatal, Neslihan Kaya Kınaytürk
Read original paper ↗ ·The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction
Journal of Molecular Modeling · 2024-11-21
Ahmed K. Ibrahim, Alaa A. Al‐Jobory
Read original paper ↗ ·Cutting-edge DFT-driven design of end-capped acceptor-modified hole transporters: Unraveling next-generation optoelectronic properties for high-performance perovskite photovoltaics
Computational and Theoretical Chemistry · 2025-07-01
Sidra Manzoor, Sajjad Ali, Rasheed Ahmad Khera, Ruba Munir, Saima Noreen
Read original paper ↗ ·Photocatalytic selective oxidation of 1-naphthol under red light using SBA-15-supported zinc phthalocyanine
Journal of Photochemistry and Photobiology A Chemistry · 2025-07-16
Yaşar Gök, Recep Erdem, Yaşar Gök
Read original paper ↗ ·Evaluation of the hydrogen-bonding effect on the photophysical and solvatochromic properties of Chrysophanol, Quinizarin and 2,6-diaminoanthraquinone
Journal of Molecular Structure · 2025-11-07
C. Cabello, Stephanie G. Friolani, João Henrique G. Lago, Fernando H. Bartoloni, Hueder Paulo Moisés de Oliveira
Read original paper ↗ ·Comparative study of cationic and neutral phthalocyanines in visible-light-driven photooxidation of 1-naphthol: synthesis and kinetic analysis
Research on Chemical Intermediates · 2025-11-17
Yaşar Gök, Recep Erdem, Hasan Demir, Yaşar Gök
Read original paper ↗ ·First‐Principles Exploration of Charge Transfer and Optoelectronic Properties in Anthracene‐Based Hole Transporters for Perovskite Solar Cells: Insights Supported by Device‐Level Simulations
Advanced Theory and Simulations · 2025-12-12
Sidra Manzoor, Faheem Abbas, Muhammad Ishaq, Gadah Ibraheem Albasher, Faiza Shafiq, Mehvish Perveen, Zainab Asif, Saima Noreen
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