Optical properties of nanostructured antiviral and anticancer drugs

Alessandra Angela Pisu, Francesco Siddi, Giancarlo Cappellini and Roberto Cardia

RSC Adv., 2023, 13, 22481
DOI: 10.1039/D3RA00061C

Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations

Mingwei Cao, Lei Wang, Huanhuan Gao, Hao Jiang and Haiyang Song

New J. Chem., 2023, 47, 1797
DOI: 10.1039/D2NJ04490K

Enhancing the Photophysical Properties of NHC-Based Iron Sensitizers for Dye-Sensitized Solar Cells: A Computational Study

Wissam Helal, Ayat M. Siedat, Ahmad Musleh Alrub, Saleh Atiewi, Ahmad S. Barham, Mohammad I. Alkhatab and Basma Elzein

Inorganics, 2026, 14, 64
DOI: 10.3390/inorganics14020064

Double Hybrid Density Functionals for the Electronic Excitation Energies of Linear Cyanines

Wissam Helal

J. Phys. Chem. A, 2023, 127, 131
DOI: 10.1021/acs.jpca.2c07192

Enhancing Near‐Infrared Two‐Photon Absorption of Aza‐Boron‐Dipyrromethene Compounds Through Intramolecular Charge Transfer Via Electron Donating Substitution

Anıl Doğan, Halil Yılmaz, Ahmet Karatay, Elif Akhüseyin Yıldız, Gökhan Sevinç, Huseyin Unver, Bahadir Boyacioglu, Mustafa Hayvali and Ayhan Elmali

ChemPlusChem, 2025, 90
DOI: 10.1002/cplu.202500354

Computational and Spectroscopic Study of Newly Synthesized Bio‐Active Azo Dyes: DFT, Solvatochromism, and Preferential Solvation

Renuka U., Subhani Khanam Nehal, Mallikarjuna N. M., Vibha K., Arun Kumar S. M., Suresh Kumar H. M. and Thipperudrappa Javuku

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202404707

Excited-state methods for molecular systems: Performance, pitfalls, and practical guidance

Zachary J. Knepp, Gil M. Repa and Lisa A. Fredin

Chemical Physics Reviews, 2025, 6
DOI: 10.1063/5.0232302

DFT/TD-DFT study of novel triphenylamine-based dyes with azo moieties and π-spacer variations for enhanced dye-sensitized solar cell performance

Jubaer Ahmod Shakil, Shassatha Paul Saikat, Niloy Bhattacharjee, Md. Rithoan Hossain, Mahafuz Hossen, Jahidul Islam, Mayeen Uddin Khandaker, Jamal Uddin and Faisal Islam Chowdhury

Chemical Physics Impact, 2024, 9, 100725
DOI: 10.1016/j.chphi.2024.100725

Effect of thermal fluctuations on the electronic excitation energies of linear polyenes: A combined molecular dynamics and TD‐DFT study

Wissam Helal

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27270

Increasing Photoinduced Interfacial Charge Separation Lifetime through Control of the Twist Angle in the Donor Region of Carbazole-Based Dyes

Christine Curiac, Ethan C. Lambert, Leigh Anna Hunt, Mallory Roberts, Ainsley LaMore, Adithya Peddapuram, Hammad Cheema, Nathan I. Hammer and Jared H. Delcamp

J. Phys. Chem. C, 2023, 127, 21474
DOI: 10.1021/acs.jpcc.3c04735

Enhancing the optoelectronic properties of blended triphenylamine-betalain based dyes through tailoring the anchoring unit: a theoretical investigation

Melkizedeck Hiiti Tsere, Rene Costa, Geradius Deogratias, Ohoud S. Al-Qurashi, Nuha Wazzan, Tatiana Pogrebnaya, Alexander Pogrebnoi and Revocatus Machunda

Molecular Physics, 2025, 123
DOI: 10.1080/00268976.2024.2429752

Tuning the photophysical properties ofBODIPYdyes used inDSSCsas predicted by double‐hybridTD‐DFT: The role of the methyl substituents

Wissam Helal, Ali Marashdeh, Qabas Alkhatib, Hana Qashmar, Mohammed Gharaibeh and Akef T. Afaneh

Int J of Quantum Chemistry, 2022, 122
DOI: 10.1002/qua.27000

Computational insights into bis-N,N-dimethylaniline based D-π-A photosensitizers bearing divergent-type of π-linkers for DSSCs

Harun Nalçakan, Gülbin Kurtay, Kübra Sarıkavak, Nilgün Şen and Fatma Sevin

Journal of Molecular Graphics and Modelling, 2023, 122, 108485
DOI: 10.1016/j.jmgm.2023.108485

Unlocking structure–property relationships in organic dyes with machine learning and statistics

Hao Wu, Zhiwei Yang, Haoyu Jiang, Qirui Yuan, Liangyin Zhao, Ran Tan, Lichun Dong, Chenyang Lu, Luxi Tan, Guanxin Zhang and Shayu Li

AIChE Journal, 2026
DOI: 10.1002/aic.70318

Assessment of GFN-FF and GFN2-xTB methods for binding free energy calculations: Application to cucurbit[7]uril-cationic guest complexes

Wissam Helal

Computational and Theoretical Chemistry, 2026, 1256, 115605
DOI: 10.1016/j.comptc.2025.115605

Dual functional Zn-doped BaO microrods for photocatalysis and supercapacitor applications

Shoaib Siddique, Muhammad Arshad Kamran, Bo-Tau Liu, Wasif Ali, Muhammad Rashid, Mansour Alhabradi and Manal Alruwaili

J Mater Sci: Mater Electron, 2025, 36
DOI: 10.1007/s10854-025-15329-2

Effect of Electron Donor Groups on Optoelectronic Properties of Betalain Dyes: A DFT Study

Melkizedeck Hiiti Tsere, Rene Costa, Geradius Deogratias, Tatiana Pogrebnaya, Alexander Pogrebnoi, Revocatus Machunda, Ohoud S. Al‐Qurashi, Nuha Wazzan and Nambury Surendra Babu

ChemistryOpen, 2025, 14
DOI: 10.1002/open.202400525