RSC – Mol. Syst. Des. Eng. latest articles- Machine Learning-Enabled Discovery of Ionic Liquid-Solvent Electrolytes Exhibiting High Ionic Conductivity October 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 October 30, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 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 Rananaware, Piyush 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 isothermal amplification. […]Yinhao Jia
- Soft materials engineered synthetic polymer membranes: Bridging design and application October 28, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00121H, Review ArticleAshok Kumar PandeySoft material-based synthetic polymer membranes are emerging as transformative platforms for energy, environmental, and healthcare technologies, attributed to their flexibility, tunability, and multifunctionality. These membranes are designed through two principal...The content of this RSS Feed (c) The Royal Society of ChemistryAshok Kumar Pandey
- A first-principles examination of the ice-cellulose interface: towards bioinspired antifreeze design October 27, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00137D, PaperAakash Kumar, Dilip GersappeExamination of binding of cellulose to ice using ab initio modeling reveals that new C–O bonds are formed on the basal ice surfaces, where some of the O atoms are...The content of this RSS Feed (c) The Royal Society of ChemistryAakash Kumar
- Strategy to isomerization of dibenzo[b,d]furan based carbazole derivatives as hole transporting materials for perovskite solar cells: theoretical design and experimental study October 21, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00155B, PaperXin Chen, Xin Jiang, Jiayi Qi, Fei Wu, Xiaorui LiuThe structural design of hole transport materials (HTMs) is a crucial approach to improving the efficiency and stability of perovskite solar cells (PSCs). In this study, a series of isomeric...The content of this RSS Feed (c) The Royal […]Xin Chen
- Serinol as a tunable and sustainable framework for high capacity, low viscosity, water-lean CO2 capture and switchable solvents October 20, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00145E, CommunicationJun Wang, Alain Tundidor Camba, Ifeanyi Samuel Ibeto, Zahra Sekhavat Pour, Joseph T. Danner, Steven T. Weinman, C. Heath Turner, Jason E. BaraDiethers of serinol are low-viscosity liquids with tunable properties and scalable syntheses for water-lean CO2 capture and switchable solvent applications.To cite this article before page […]Jun Wang
- Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders October 16, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 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 Urban, Byung-Jun YoonIn recent years, deep generative models have been successfully applied to various molecular design tasks, particularly in the life and materials sciences. […]A N M Nafiz Abeer
- Enhanced thermophysical property prediction with uncertainty quantification using group contribution-Gaussian process regression October 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
- Machine learning highlights chemistry as the key factor in metal–organic frameworks for atmospheric water harvesting October 6, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00101C, PaperNour Alkhatib, Saifeldeen Abed Alrhman, Serdal KirmizialtinGrand Canonical Monte Carlo simulations of diverse MOFs reveal key structure–function relationships. Machine learning identifies chemical features governing water uptake and atmospheric water harvesting performance.To cite this article before page numbers are assigned, use the DOI form of citation above.The content […]Nour Alkhatib
- Engineering an indoleamine 2,3-dioxygenase immunotherapy via selective cysteine-to-serine mutations September 18, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00106D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jennifer A. Simonovich, Arun Wanchoo, Ryan A. Clark, Junha Park, Ayumi Shigemoto, Benjamin G. Keselowsky, Gregory A. HudallaSelective cysteine-to-serine mutations improves enzymatic stability and therapeutic efficacy of the immunomodulatory enzyme indoleamine 2,3-dioxygenase.To […]Jennifer A. Simonovich
- Probing the structure and mechanics of intertwined homo- and hetero-supramolecular gel noodles September 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 August 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 August 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 July 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 July 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 July 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
- Machine Learning-Enabled Discovery of Ionic Liquid-Solvent Electrolytes Exhibiting High Ionic Conductivity October 31, 2025
