Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications

Hejing Sun

J Comput Chem, 2024
DOI: 10.1002/jcc.27467

First-principles study of BC 3 monolayer for sensing halomethanes: a computer aided investigation

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Molecular Physics, 2025, 123
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Systematic Computational Designing of Efficient Phenalene and Pyrene Based Derivatives to Tune the Optical and Nonlinear Optical Response

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J Fluoresc, 2025
DOI: 10.1007/s10895-025-04330-x

Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking

Asif Jamal, Md. Serajul Haque Faizi and Hela Ferjani

Journal of Molecular Structure, 2025, 1319, 139540
DOI: 10.1016/j.molstruc.2024.139540

A comprehensive investigation of 4-(4-chlorophenyl)-3-methyl-6,7,8,9-tetrahydroisoxazolo[5,4-b]quinolin-5(4H)-one as potential anticancer agent: Insights from computational and experimental results through crystal structure analysis

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Journal of Molecular Structure, 2025, 1330, 141489
DOI: 10.1016/j.molstruc.2025.141489

Exploring the electronic and NLO properties of hydrazinylthiazoles based carboxylates: Synthesis, spectroscopic and DFT studies

Hasnain Mehmood, Muhammad Haroon, Muhammad Khalid, Tashfeen Akhtar, Ataualpa Albert Carmo Barga, Khurram Shahzad Munawar and Khalid Abdullah Alrashidi

Journal of Molecular Structure, 2025, 1325, 141041
DOI: 10.1016/j.molstruc.2024.141041

Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models

Shabbir Muhammad, Adan Ahmad, Shamsa Bibi, Shafiq urRehman, Abdullah G. Al-Sehemi, Saleh S. Alarfaji and Aijaz Rasool Chaudhry

Journal of Molecular Liquids, 2024, 414, 126046
DOI: 10.1016/j.molliq.2024.126046

The Effect of Terminal Methoxyl Substitution on Photoabsorption and Charge Transfer Characteristics of Diketo-Pyrrolo-Pyrrole Derivatives

Haoran Ni, Yaochuan Wang, Ding Zhang, Xue Sun, Yizhuo Wang, Yu Li, Dajun Liu and Xuesong Xu

J Fluoresc, 2025
DOI: 10.1007/s10895-025-04434-4

Computational modeling of non-fullerene donor based on indacenodithiophene with amplified optoelectronic attributes for organic solar cells

Adeel Mubarik, Faiza Shafiq, Muhammad Bilal, Nasir Rasool, Ali Raza Ayub and Mostafa A.I. Abdelmotaleb

Journal of Physics and Chemistry of Solids, 2025, 199, 112571
DOI: 10.1016/j.jpcs.2025.112571

Cobalt‐Catalyzed Synthesis and DFT‐Based Evaluation of Aniline‐Derived NLO Materials with Enhanced Optical Properties

Ume Aiman, Adnan Ahmed, Irfan Mushtaq, Jin‐Cherng Lien, Ting‐Wei Zhang, Mumtaz Hussain, Hafiz Shakeel Ahmad and Nida Rehman

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202502102