RSC – Mol. Syst. Des. Eng. latest articles- Oil Solubilization and Transport Properties of Self-assembled Linear and X-Shaped Gemini Surfactants Tháng mười một 18, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00176E, PaperJuan de Dios de Dios Hernández Velázquez, Karina Lizeth Ramos Sayago, Armando Gama GoicocheaA comparative study is carried out to evaluate the performance of conventional linear surfactants (HT) and X-shaped Gemini surfactants (GS), as nanocarriers for oily co-solutes. Both surfactant types achieve high...The content of this RSS […]Juan de Dios de Dios Hernández Velázquez
- Integrated computational and experimental design of copper–gallic acid nanozymes for selective salbutamol detection Tháng mười một 14, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00136F, PaperFatemeh Parad, Fahimeh Ghasemi, Parisa Khadiv-Parsi, Haider Al Amili, Parna Keramati, Somayeh Mojtabavi, Mohammad Ali FaramarziPreparation of copper–gallic acid nanozymes for selective salbutamol detection.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal […]Fatemeh Parad
- Design and Evaluation of Novel Hydrazide Derivatives as NS1 Inhibitors for Dengue Virus: Synthesis, Experimental, and Computational Studies Tháng mười một 11, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00097A, PaperSwati Venkatesan, T. S. Prathima, Badruzzaman Choudhury, Kaushik Chanda, M. M. BalamuraliThe lack of highly effective therapeutics to treat the life threatening disease caused by dengue virus (Denv) has posed several challenges to the human community. The increasing prevalence of dengue...The content of this RSS Feed (c) […]Swati Venkatesan
- Advancing the self-assembly of binary colloidal crystals of tetrahedra and octahedra with confinement Tháng mười một 11, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00092K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Nathan C. Huang, Rachael S. Skye, Julia DshemuchadseConfinement catalyzes the crystallization and flat interfaces increase the crystallinity of binary crystals self-assembled from hard colloidal tetrahedra and octahedra, simulated with Monte Carlo simulations.To […]Nathan C. Huang
- Retraction: Identification of MIG7, TGM2, CXCL8, and PDGFC as key genes in colon cancer with a bioinformatics-driven strategy for multi-epitope vaccine design Tháng mười một 6, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME90041G, Retraction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Zhenhai Jing, Qing Zhou, Yan Wang, Peng Meng, Yuting Duan, Qing HongTo cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Zhenhai Jing
- Simulation of the microalgae-enriched nitrogen fertilizer granulation mechanism using the DEM method Tháng mười một 4, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00091B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Rasa Šlinkšienė, Vaidas Bivainis, Austėja MikolaitienėIncorporating 60% recycle into urea–microalgae mixtures increased the yield of commercial-sized granules (2.0–4.0 mm) to about 68%, with DEM-based molecular modelling confirming its role in optimizing fertilizer […]Rasa Šlinkšienė
- Multiscale, techno-economic evaluation of isoreticular series of CALF-20 for biogas upgrading using a pressure/vacuum swing adsorption (PVSA) process Tháng mười một 4, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00131E, PaperChangdon Shin, Sunghyun Yoon, Yongchul G. ChungA multiscale framework integrating molecular modeling, PVSA process optimization, and techno-economic analyses evaluates CALF-20 derivatives for biogas upgrading, and identifies CALF-20 as the best with 9.35 kWh kg−1 energy consumption.To cite this article before page numbers are assigned, use the DOI […]Changdon Shin
- Machine Learning-Enabled Discovery of Ionic Liquid-Solvent Electrolytes Exhibiting High Ionic Conductivity Tháng 10 31, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00146C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Masrur Ahmed, Jindal ShahIonic Liquids (IL), which are a class of materials with versatile nature and growing popularity are facing impediments toward wide-spread usage as electrolytes due to various factors such as […]Masrur Ahmed
- Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations Tháng 10 30, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00140D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yinhao Jia, Katelynn Horvath, Santosh R. Rananaware, Piyush K. Jain, Janani SampathThe thermal stability of CRISPR-Cas nucleases is a critical factor for their successful application in ‘one-pot’ diagnostic assays that utilize high-temperature […]Yinhao Jia
- Soft material engineered synthetic polymer membranes: bridging design and application Tháng 10 28, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00121H, Review ArticleAshok K. PandeySoft materials have immense potential for engineering next-generation membranes that bridge design and sustainable applications, utilizing their flexibility, biocompatibility, conductivity, fouling resistance, selectivity, and responsiveness.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS […]Ashok K. Pandey
- A first-principles examination of the ice–cellulose interface: towards bioinspired antifreeze design Tháng 10 27, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00137D, PaperAakash Kumar, Dilip GersappeAb initio calculations show cellulose prefers binding to ice in a tetrahedral coordination providing a molecular design strategy for cellulose-based antifreeze materials.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The […]Aakash Kumar
- Strategy for the isomerization of dibenzo[b,d]furan-based carbazole derivatives as hole transporting materials for perovskite solar cells: theoretical design and experimental study Tháng 10 21, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00155B, PaperXin Chen, Jiayi Qi, Xin Jiang, Fei Wu, Xiaorui LiuThe combination of theoretical simulations and experimental characterization facilitates the regulation of material side chain groups, which is a key strategy for achieving high-performance perovskite solar cells.To cite this article before page numbers are assigned, use the DOI […]Xin Chen
- Enhancing generative molecular design via uncertainty-guided fine-tuning of variational autoencoders Tháng 10 16, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00081E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.A. N. M. Nafiz Abeer, Sanket Jantre, Nathan M. Urban, Byung-Jun YoonThis study explores low-dimensional active subspace of pre-trained VAE-based generative molecular design models to perform uncertainty-guided fine-tuning of the VAE parameters […]A. N. M. Nafiz Abeer
- Enhanced thermophysical property prediction with uncertainty quantification using group contribution-Gaussian process regression Tháng 10 12, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00126A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Barnabas P. Agbodekhe, Montana N. Carlozo, Dinis O. Abranches, Kyla D. Jones, Alexander W. Dowling, Edward J. MaginnA hybrid method for reliable property prediction with uncertainty quantification that integrates group contribution with […]Barnabas P. Agbodekhe
- Probing the structure and mechanics of intertwined homo- and hetero-supramolecular gel noodles Tháng 9 14, 2025Mol. Syst. Des. Eng., 2025, 10,922-932DOI: 10.1039/D5ME00105F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Dipankar Ghosh, Rui Huang, Najet Mahmoudi, Lauren Matthews, Charlie Patterson, Chris Holland, Massimo Vassalli, Dave J. AdamsTwist-and-lock assembly of supramolecular gel noodles creates hierarchical filaments that combine strength and function. We studied twisting […]Dipankar Ghosh
- Accelerating multi-species field-theoretic simulations using Bayesian optimization Tháng 8 7, 2025Mol. Syst. Des. Eng., 2025, 10,982-996DOI: 10.1039/D5ME00100E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ritvind Suketana, Andrew Golembeski, Joshua LequieuField-theoretic simulations can be stabilized and accelerated through judiciously chosen relaxation coefficients. We demonstrate how these optimal coefficients can be obtained using Bayesian optimization.The content of this RSS […]Ritvind Suketana
- Unsymmetrical squaraine dyes with extended conjugation for second-order nonlinear optics and TiO2 sensitization to far-red light: a computational quantum chemical study Tháng 8 6, 2025Mol. Syst. Des. Eng., 2025, 10,933-956DOI: 10.1039/D5ME00071H, PaperEman Nabil, Mohamed ZakariaConjugation elongation of squaraines is a potential approach to optimize their performance as nonlinear optical (NLO) chromophores and TiO2-photosensitizers in dye-sensitized solar cells (DSCs).The content of this RSS Feed (c) The Royal Society of ChemistryEman Nabil
- Incorporating chemical information in matrix completion for efficient prediction of multidimensional tunneling corrections Tháng 7 29, 2025Mol. Syst. Des. Eng., 2025, 10,970-981DOI: 10.1039/D5ME00089K, PaperSelin Bac, Usama Saleem, Jeongmin Chae, Urbashi Mitra, Shaama Mallikarjun SharadaQuantum mechanical tunneling effects cannot be neglected when studying the kinetics of chemical reactions involving light atoms at low temperatures.The content of this RSS Feed (c) The Royal Society of ChemistrySelin Bac
- Studying the influence of axial substituents on hyperfluorescence in organic light-emitting diodes using boron subphthalocyanines as fluorescent emitters Tháng 7 9, 2025Mol. Syst. Des. Eng., 2025, 10,957-969DOI: 10.1039/D5ME00019J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Owen A. Melville, Rachel Zigelstein, Trevor Plint, Timothy P. BenderBoron subphthalocyanines (BsubPcs) are a class of macrocycles that are often stable and straightforward to synthesize.The content of this RSS Feed (c) The Royal […]Owen A. Melville
- Design of shape morphing of liquid crystal elastomers through pre-shaping methods Tháng 7 9, 2025Mol. Syst. Des. Eng., 2025, 10,906-921DOI: 10.1039/D5ME00046G, PaperXinyu Wang, Qin Xu, Rui ZhangResponsive shape-changing materials with driven and spontaneous transitions have wide applications in biological systems, soft robots, artificial muscles, and consumer products.The content of this RSS Feed (c) The Royal Society of ChemistryXinyu Wang
- Oil Solubilization and Transport Properties of Self-assembled Linear and X-Shaped Gemini Surfactants Tháng mười một 18, 2025
