Solution polarity modulated electrochromic devices with tunable colored states

Junjie Chen, Wanli Li, Ke Li, He Zhang and Su Ding

Chem. Commun., 2025, 61, 15235
DOI: 10.1039/D5CC02449H

Solvent polarity effects on the FTIR spectrum, and thermodynamic and electronic properties of metronidazole and its binding with antibacterial drugs: a DFT and molecular docking study

Desta Regassa Golj, Megersa Olumana Dinka, Umer Sherefedin, Abebe Belay, Dereje Gelanu and Gadisa Deme Megersa

RSC Adv., 2025, 15, 28538
DOI: 10.1039/D5RA02359A

Physicochemical properties and drug likeness of hydroxycinnamic acids and their molecular docking with caffeine and amoxicillin: Potential anticancer drugs

Umer Sherefedin, Abebe Belay, Kusse Gudishe, Alemu Kebede, Alemayehu Getahun Kumela, Tesfaye Feyisa, Jebel Haji Mahamud and Shallo Fekadu

Results in Chemistry, 2025, 13, 101996
DOI: 10.1016/j.rechem.2024.101996

Computational insights into the electronic, chemical, and thermodynamic properties of borazine and its derivatives

S. Haque, M.A. Rahman, M.A.M. Islam and A. Hossain

Results in Chemistry, 2025, 17, 102634
DOI: 10.1016/j.rechem.2025.102634

The effect of substituent groups on D-A organic molecule system for organic solar cells (OSCs) technology: “A Computational Approach”

Ismail Abubakari and Michael Kennedy Sanama

Oxford Open Materials Science, 2025, 5
DOI: 10.1093/oxfmat/itaf004

Study of intermolecular interactions of cellobiose using DFT, RDG-NCI, AIM, IRI, IGM, van der Waals potential, and Becke–Hirshfeld analysis

Feride Akman

J. Mater. Res., 2025, 40, 2181
DOI: 10.1557/s43578-025-01645-0

Photophysical properties, topology, and Hirshfeld surface analysis of hydroxyurea and its molecular docking with caffeine and lactic acid: A potential drug for sickle cell disease

Umer Sherefedin, Abebe Belay, Fekadu Tolessa, Ibrahim kedir, Jeilan Husein, Feyisa Abate, Abdulkadir Gemachu, Kinfe Woldegiorges, Jebel Haji Mahamud, Tesfaye Feyisa and Shallo Fekadu

AIP Advances, 2025, 15
DOI: 10.1063/5.0274353

Computer aided greenness by design approach for resolving and quantifying Triamterene and Hydrochlorothiazide in pharmaceutical mixtures employing multiscale dynamics simulations

Ahmed Elsonbaty, Khaled Attala and Eman Darweish

Sci Rep, 2025, 15
DOI: 10.1038/s41598-025-13486-2

DFT and molecular docking analyses of the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid: Insights for anti-cancer applications

Umer Sherefedin, Abebe Belay, Kusse Gudishe, Alemu Kebede, Alemayehu Getahun Kumela, Tadesse Lemma Wakjira, Dereje Gelanu, Tesfaye Feyise, Jebel Haji Mahamud, Abdulkerim Abdela and Kebede Shankute Gizew

Results in Physics, 2025, 68, 108083
DOI: 10.1016/j.rinp.2024.108083

Structure and properties of B 2 N 2 C 14 isomers containing C2 bridge: a DFT study

Xin Chen, Zi-rou Zhang, Rui-rui Zhang, Wan-ci Shi, Can Peng, Tong-ling Zhan, Qing-wan Wang, Xiao-wu Liu and Pei-pei Li

Fullerenes, Nanotubes and Carbon Nanostructures, 2026, 1
DOI: 10.1080/1536383X.2026.2653613

A novel pyrimido[1,6-b]indazole heterocycle as a building block for the design of low-molecular-weight fluorescent probes with large Stokes shifts

Raul Marques Novais, Pedro I.P. Leite, Sem Bleus, Thanh Chung Pham, Ricardo Vessecchi, Daniel Escudero, Wim Dehaen and Flavio da Silva Emery

Dyes and Pigments, 2026, 248, 113484
DOI: 10.1016/j.dyepig.2025.113484

Structural, electronic, and thermodynamic characterization with spectroscopic, topological, reactivity, and molecular docking studies of diallyl sulfide

Bhijan Neupane, Khakendra Basnet and Raj Kumar Rai

Journal of Molecular Graphics and Modelling, 2026, 142, 109159
DOI: 10.1016/j.jmgm.2025.109159

Synthesis and characterization of AIEE-active and photo-responsive α-cyanostilbene luminescent liquid crystal

Qiong Xiao, Jiaming Liu, Xuhu Guo, Qingqing Han and Xiaohong Cheng

Journal of Molecular Structure, 2025, 1348, 143565
DOI: 10.1016/j.molstruc.2025.143565

Investigation of the Influence of Solvent Polarity and Temperature on the Vibrational Spectra, Photophysical Properties, Optical, and Thermodynamic Characteristics of 1-Benzofuran: A Density Functional Theory Approach

Shallo Fekadu, Alemu Kebede, Abebe Belay, Umer Sherefedin, Kebede Shenkute, Diriba Tsegaye, Mintesinot Tesfaye and Yeshanew Fikre

J Solution Chem, 2025, 54, 951
DOI: 10.1007/s10953-025-01454-3

Exploring the effects of temperature and solvent polarity on the molecular structure, thermodynamic features, and photophysical properties of pyrazole: A DFT and TD-DFT approach

Shallo Fekadu, Alemu Kebede Hordofa, Abebe Belay, Umer Sherefedin, Kebede Shenkute, Diriba Tsegaye, Fekadu Tolessa and Yeshanew Fikre

AIP Advances, 2025, 15
DOI: 10.1063/5.0280338

Impact of solvation on plant-derived cyclic octapeptide alkaloid reactivity and drug suitability against target proteins implicated in leukemia: DFT, pharmacokinetics and molecular docking studies

Obinna C. Godfrey, Eze A. Adindu, Joy C. Ugwu and Angelique N. Messi

Journal of Molecular Structure, 2025, 1340, 142504
DOI: 10.1016/j.molstruc.2025.142504

The synergy of experimental and theoretical investigation of solvent impact on structural, physicochemical properties of a bioactive meta-para Schiff base crystal: 4-Bromo 3-nitrobenzylidene aniline

S Priyadharshini, P Veilumuthu, J Godwin Christopher and K Anitha

Journal of Molecular Liquids, 2025, 431, 127773
DOI: 10.1016/j.molliq.2025.127773

Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation

Tadesse Lemma Wakjira, Abebe Belay Gemta, Kumneger Tadele, Gashaw Beyene Kassahun, Umer sherefedin, T. Gurumurthi and Tesfaye Feyisa

Results in Physics, 2025, 68, 108106
DOI: 10.1016/j.rinp.2024.108106

Adsorption of oil from water using sugarcane bagasse: an analysis using response surface methodology

Avryl Anna Machado, Y. G. Anusha and M. Lavanya

Monatsh Chem, 2025, 156, 617
DOI: 10.1007/s00706-025-03311-x

Novel folic acid-functionalized smart Eicosapentaenoic acid liposomes for the targeted delivery of quercetin against cancer

Amanda N. Ngcamu, Joshua C. Nwabuife, Nokukhanya P. Ndimande, Samkelsiwe Gabela, Terisha Ghazi, Mamello P. Sekhoacha and Mbuso A. Faya

Journal of Drug Delivery Science and Technology, 2025, 113, 107358
DOI: 10.1016/j.jddst.2025.107358

Structure–Property Correlations in Disubstituted 1,2,3-Triazoles: DFT Insights and Photophysical Analysis

Dharatiben Lakhani, Sheeba Sadiq, Harini Subbaiahgari, Violet Swanson, Jacob Munyon, Sher B. Poudel, Karelle S. Aiken, Shainaz M. Landge, Debosreeta Bose and Debanjana Ghosh

ACS Omega, 2025
DOI: 10.1021/acsomega.5c07623

Printed solid polymer electrolytes for high-performance solid-state lithium-ion battery

R.S. Pinto, J. Barbosa, A. Fidalgo Marijuan, L. Hilliou, R. Gonçalves, C.M. Costa and S. Lanceros-Méndez

Journal of Power Sources, 2026, 677, 239997
DOI: 10.1016/j.jpowsour.2026.239997