Papers citing Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response
Exploring the influence of end-capped moieties on the photovoltaic properties of thiazolo [5,4-d] thiazole based compounds: DFT/TD-DFT approaches
Materials Science in Semiconductor Processing · 2024
Mashal Khan, Sidra Akram, Iqra Shafiq, Saifullah Bullo, Saad M. Alshehri, Suvash Chandra Ojha
Read original paper ↗ ·Crystal Structure, Spectroscopic Analysis, and Nonlinear Optical Properties of Terphenyl‐Based Compound for Optoelectronic Applications
ChemistrySelect · 2024
Dandavathi Arunkumar, Shashi Kumar Kumara Swamy, Bi Sheng Ooi, Ching Kheng Quah, Neelamma Basayya Gummagol, Vinitha Dsa, S. Samshuddin
Read original paper ↗ ·Improving the efficiency of organic solar cells using non-fullerene acceptor for molecular engineering of IDT-based chromophores
Journal of Photochemistry and Photobiology A Chemistry · 2024
Saeedeh Kamalinahad, Esmail Vessally, Motahareh Noormohammadbeigi
Read original paper ↗ ·Computational Studies on Keto-Enol Tautomerism of Mesoxaldehyde, 1,2-Bis-Phenyl Hydrazone (MBPH) in the Gas Phase Using HF and DFT Methods, to Investigate the Possibility of Using This Structure for the Synthesis of Different Heterocyclic Compounds, Confirmed by Spectral Tools
Computational Chemistry · 2025
Sohila H. Mancy, Mohamed Ali El Sekily, Nagwa Mohamed Mahrous Hamada
Read original paper ↗ ·Influence of benzothiophene based acceptors modulation on photovoltaic properties of Trimethyl-2-selena-5-aza-pentalene-4,6-dione based chromophores through quantum chemical investigations
Journal of Industrial and Engineering Chemistry · 2025
Iqra Shafiq, Gang Wu, Sadia Jamal, Saifullah Bullo, Muhammad Nadeem Akhtar, Norah Saad Alhokbany, Ke Chen
Read original paper ↗ ·Atomistic simulations for electronic structure, mechanical stability and optical responses of sodium-based NaAH3 (A= Sc, Ti and V) metal hydride perovskites for hydrogen storage applications
International Journal of Hydrogen Energy · 2025
Mubashar Ali, Muhammad Raheel, Zunaira Bibi, Maher Ali Rusho, Dilbar Khan, Waleed Khalid Al‐Azzawi, Razan Abdullah Alshgari
Read original paper ↗ ·Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and electro-optic applications
Journal of Molecular Graphics and Modelling · 2025
Sehar Nadeem, Abida Anwar, Muhammad Usman Khan, Munazza Idrees, Mohamed A. El‐Tayeb, Mahmoud A. A. Ibrahim
Read original paper ↗ ·Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine
Journal of Molecular Graphics and Modelling · 2025
Zeeshana Bibi, Javed Iqbal M, Ali Raza Ayub, Ali Raza Ayub, Sehrish Gul, Amna Ayub, Amna Ayub
Read original paper ↗ ·Computational Analysis of Vibrationally Resolved Absorption Spectra and Third‐Order Nonlinear Optical Properties in Alkali Metal‐Substituted Adamantane
ChemistrySelect · 2025
A. S, Muhammed Jeneesh Kariyottu Kuniyil, Vijisha K. Rajan
Read original paper ↗ ·A DFT based insights for molecular designing of pyridine dipyrrolide core with benzodithiophene-based acceptors for organic solar cells
Scientific Reports · 2025
Mashal Khan, Ayesha Tariq, Iram Irshad, Muhammad Adnan Asghar, Tansir Ahamad, Ke Chen
Read original paper ↗ ·Modulation of Third-Order Nonlinear Optical Response in Copper-Induced Gold Nanoclusters
The Journal of Physical Chemistry A · 2025
Fakhar Hussain, Riaz Hussain, Zobia Irshad, Muzammil Hussain, Muhammad Usman Khan, Junaid Yaqoob, Khurshid Ayub, Muhammad Adnan
Read original paper ↗ ·Synthesis, Crystal Structure, and Computational Techniques (DFT, HSA, ELF) Studies of a New 2-Ethylanilinium Phosphite [CH3CH2C6H4NH3]PO3
Chemistry Africa · 2025
Soufiane Zerraf, Mustafa Belhabra, A. Ouasri, M. Elmehdi, Mohammed Elalaoui Belghiti, Abdellah Zeroual, Saïd Belaaouad
Read original paper ↗ ·Enhanced photovoltaic properties via end-capped acceptor moieties with quinoidal selenophene π-spacer: probed by DFT/TD-DFT
Journal of Saudi Chemical Society · 2025
Mashal Khan, Muhammad Khalid, Shahzad Murtaza, Ataualpa Albert Carmo Braga, Muhammad Imran, Suvash Chandra Ojha
Read original paper ↗ ·Structural, spectroscopic, and third-order nonlinear optical studies of thermally stable terphenyl esters for photonic applications
Journal of Molecular Structure · 2025
Dandavathi Arunkumar, Shashi Kumar Kumara Swamy, Bi Sheng Ooi, Ching Kheng Quah, Neelamma Basayya Gummagol, Vinitha Dsa, S. Samshuddin
Read original paper ↗ ·Peripheral donor engineering of indolo[3,2-b]indole-based hole transporting materials for highly efficient perovskite solar cells
Theoretical Chemistry Accounts · 2026
Weixia Hu, Jixin Yang, Li Xu, Zhenghao Zhang, Jie Zhao
Read original paper ↗ ·