Papers citing DFT Molecular Simulation for Design and Effect of Core Bridging Acceptors (BA) on NLO Response: First Theoretical Framework to Enhance Nonlinearity Through BA
Pyrazolone-based charge transport materials: Design, synthesis, DFT predictions, and application in organic solar cell
Materials Today Communications · 2025
Serpil Eryılmaz, Melek Gül, Betül Canımkurbey
Read original paper ↗ ·Tuning the photovoltaic parameters of ZnII porphyrin-based hole-transport materials by donor substitution strategy
Solar Energy · 2025
Xueling Zhang, Kaiyan Zhang, Minmin Chen, Peng Song, Yuanzuo Li
Read original paper ↗ ·Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach
Scientific Reports · 2025
Iqra Shafiq, Iram Irshad, Romaisa Zahid, Khalid Mahmood, Sarfraz Ahmed, Saifullah Bullo, Norah Saad Alhokbany
Read original paper ↗ ·Theoretically probing the asymmetric effect of donor for all-small-molecule organic solar cells
Computational and Theoretical Chemistry · 2025
Yuezhen Li, Jin‐Hong Han, Ying Sun, Zhi‐Wen Zhao, Qingqing Pan, Xingman Liu, Zhong‐Min Su
Read original paper ↗ ·Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach
Scientific Reports · 2025
Saadia Haq, Muhammad Khalid, Ataualpa Albert Carmo Braga, Norah Saad Alhokbany, Ke Chen
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 ↗ ·Theoretical study of complexes based on lithium tetraamine and its fluorinated derivatives in interaction with Li−, Na−, and K− anions: study of static and dynamic NLO parameters by DFT
Journal of Molecular Modeling · 2025
Mourad Zouaoui–Rabah, Madani Hedidi, Abdelkader M Elhorri, Hicham Mahdjoub–Araibi
Read original paper ↗ ·Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe
Structural Chemistry · 2025
Reshad Bushra Ahmed, Abreham Dinku Yadete, Boobalan Maria Susai
Read original paper ↗ ·Probing azobenzene-like boron nitride triazoles for their photoswitching attributes through long range push–pull effects: a DFT study
Chemical Papers · 2025
Sadaf Noreen, Sajjad Hussain Sumrra, Ayesha Mohyuddin, Abrar U. Hassan, Islam H. El Azab, M.H.H. Mahmoud
Read original paper ↗ ·Synergistic optoelectronic tuning of Ru-based dyes through aromatic heterocycle-cyanoacrylic anchoring group: A DFT/TD-DFT strategy for high-performance DSSCs
Structural Chemistry · 2025
Yingru Cheng, Teng-Fei Lu, Yan Cui, Hualong Tao, Ming He, Bo Song, Zhihua Zhang
Read original paper ↗ ·The Computational Study of Optoelectronic Properties of Perylene Diimide and Nucleotide Supramolecular Complex (GMP:PDI)
The Journal of Physical Chemistry A · 2025
Ali Raza Ayub, Karim Youssef Nabat, Salba, Javed Iqbal M, Hui Li
Read original paper ↗ ·Early Detection of Lung Cancer with Pd-doped GaAs Nanocluster: A DFT Study
BioNanoScience · 2025
Aoly Ur Rahman, Dewan Mohammad Saaduzzaman, Syed Mahedi Hasan, Md. Kabir Uddin Sikder
Read original paper ↗ ·Exploring electronic and dynamic hyperpolarizability tensors for methylimidazole-based compounds as promising NLO chromophores: Experimental and DFT approach
Journal of Molecular Structure · 2025
Syeda Maria Hashmi, Muhammaad Adeel, Mashal Khan, Iqra Shafiq, Ume Aiman, Muhammad Ali Imran, Nida Ammar Rehman
Read original paper ↗ ·Ag‐Decorated AlN Nanotubes as Promising Breast Cancer Sensing Material: A DFT Study
Journal of Chemistry · 2026
Anonya Roy Shorna, Aoly Ur Rahman, Bonganur Khan, Md Masud Alam, Md. Alamgir Kabir, Md. Kabir Uddin Sikder
Read original paper ↗ ·Bulk crystal growth, physicochemical, and optical analysis of third-order nonlinear optical active 2-methylimidazolium hydrogen fumarate for optical limiting applications
Journal of Materials Science Materials in Electronics · 2026
Chinnasami Sıdden, Kumar kaliyappan, Saravanakkumar Raj, Paranthaman Vijayakumar, Dharani Shanmugapriya, Manikandan Murugesan, A. Steephenraj, Abdulnasser Mahmoud Karami, Mani Durai, Young‐Ho Ahn
Read original paper ↗ ·