Papers citing First theoretical framework of di-substituted donor moieties of triphenylamine and carbazole for NLO properties: quantum paradigms of interactive molecular computation
Increasing the local electron density of carbons for enhanced O 2 activation at room temperature
Physical Chemistry Chemical Physics · 2025
Yukun Pan, Hai Xu, Lekang Cui, Zhiqiang Zhao, Wennan Du, Jiayuan Ye, Bo Niu, Yayun Zhang, Donghui Long
Read original paper ↗ ·Structural and optoelectronic properties of BA₂(MA)Pb₂I₇ and BDA(MA)Pb₂I₇ perovskites for solar cell applications: A DFT study on the role of organic cations
Journal of Solid State Chemistry · 2025
Traore Aboubacar, Mohammadreza Hosseini, Xing Li, Jia Hong Pan, Xuepeng Liu, Songyuan Dai, Molang Cai
Read original paper ↗ ·Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study
Chemical Physics Impact · 2025
Souraya Goumri‐Said, Rachida Rahmani, Abdelkader Chouaıh, Mohammed Benali Kanoun
Read original paper ↗ ·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 ↗ ·Theoretical investigation of the mechanism, kinetics and subsequent degradation products of the NO3 radical initiated oxidation of acrolein
Scientific Reports · 2025
Yunju Zhang, Meilian Zhao, Yu‐Xi Sun, Huirong Li
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 ↗ ·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 ↗ ·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 ↗ ·Can B─N Isosteres Utilize for the Designing of New Organic Hole Transport Materials? A Theoretical Prospective
ChemistrySelect · 2025
Priya Singh, Pramod Kumar, Ajeet Singh
Read original paper ↗ ·Linear vs bent carbazole isomers: Molecular-shape-dependent assessment of their linear and nonlinear optical properties across gaseous and solvated phases
Chemical Physics · 2026
Adan Ahmad, Shabbir Muhammad, Jannat Bibi, Shamsa Bibi, Shafiq Ur Rehman, Abdullah Godran Al-Sehemi, Aijaz Rasool Chaudhry
Read original paper ↗ ·Tuning the long-range corrected functional for accurate excited-state spectroscopic, charge transport, and interfacial insights into D-π-D type hole transport materials
Materials Science in Semiconductor Processing · 2026
Yu Zhang, Long Zhang, Weiwei Pei, Min Zhao, Yuanzuo Li
Read original paper ↗ ·