RSC – Mol. Syst. Des. Eng. latest articles- Bridging Thermodynamics and Ion Transport in Lithium Batteries via Molecular Design of High-Entropy Electrolytes Tháng 5 18, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00060F, PaperLun He, Yiting Lin, Jingkun Li, Haiping Su, Honglai Liu, Cheng Yang, Cheng LianAlthough high-entropy electrolytes are promising for stabilizing lithium metal batteries, the intrinsic correlation between thermodynamic entropy and ion transport remains elusive. Herein, we propose a multi-anion electrolyte with elevated configurational...The content of this RSS […]Lun He
- Microfluidic Perspectives on Chimeric Antigen Receptor T-Cell Migration in Solid Tumours: Highlighting Physical Confinement as a Key Barrier Tháng 5 14, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D5ME00232J, Perspective Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Valeria González Abrego, Matthew H.W. Chin, Marc-Olivier CoppensChimeric Antigen Receptor (CAR) T-cell migration and infiltration into solid tumours remains a central challenge for cancer immunotherapy. While factors such as chemokine gradients, extracellular […]Valeria González Abrego
- Surface molecular engineering of membranes for oil-in-water emulsion separation: Where we are and where to go Tháng 5 12, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00029K, PerspectiveQi-Rui Jiang, Xing-Jie Shen, Hao-Cheng Yang, Zhi-Kang XuMembrane separation is an effective strategy for treating oil/water emulsions, in which surface chemistry and microstructure play crucial roles. In this Perspective, we summarize advances in oil/water emulsion separation membranes...The content of this RSS Feed (c) The Royal Society of […]Qi-Rui Jiang
- Hierarchical anisotropy inheritance in interpenetrating polymer network hydrogels via multi-stage soft templating Tháng 5 11, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00048G, PaperMiho Suto, Kosuke Kato, Kazuki MuraiThis study introduces structural information inheritance between organic polymer networks, providing a framework for energy-free hierarchical programming of soft materials with directionally tunable mechanical and stimuli-responsive properties.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]Miho Suto
- Hydrothermal in situ bifunctional hydrazine-carboxylate ligands synthesis for creating 3D rare earth metal-organic frameworks Tháng 5 10, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00006A, PaperChatphorn Theppitak, Pacharapon Jearanaiwiwat, Sakchai Laksee, Mongkol Sukwattanasinitt, Filip Kielar, Shinya Hayami, Kittipong ChainokThe hydrothermal in situ formation of new ligands represents a potential strategy for developing multifunctional framework materials. In this work, we report the creation of three-dimensional (3D) cationic rare earth-based...The content of this RSS […]Chatphorn Theppitak
- Conformational Behaviour of Photoresponsive Single-Chain Polymeric Nanoparticles Tháng 5 7, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00057F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tessa Loman, Yagmur Altunsoy, Andra-Maria Olaru, Harshit Singh, Jolanda Spiering, Anja PalmansInspired by nature’s dynamic materials, we here develop photoresponsive single-chain polymeric nanoparticles (SCPNs) that undergo light-induced changes in their polymeric microenvironment […]Tessa Loman
- Towards best practices in low-dimensional semi-supervised latent Bayesian optimization for the design of antimicrobial peptides Tháng 5 6, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D5ME00225G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jyler Menard, Rachael MansbachGenerative deep learning techniques have demonstrated an impressive capacity for tackling biomolecular design problems in recent years. Despite their high performance, however, they still suffer from a lack of […]Jyler Menard
- A novel pyrrolo[3,4-b]dithieno[2,3-f:3′,2′-h]quinoxaline-8,10(9H)-dione-based medium bandgap π-conjugated polymer donor for high-performance ternary non-fullerene polymer solar cells with an efficiency of over 17% Tháng 4 29, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00055J, PaperM. L. Keshtov, D. P. Kalinkin, D. Y. Shikin, S. M. Peregudova, Zh Xie, Ganesh D. SharmaAn A–D–A polymer donor P(BDTPtQD) was synthesized and employed for organic solar cells. The ternary organic solar cells using two acceptors (BTP-eC9 and DBTBT-IC) attained PCE of 17.26%, which is higher […]M. L. Keshtov
- Ensuring Structural Fidelity of Generated Polymers with PoGE Tháng 4 28, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00054A, PaperIvan Bespalov, Ivan Zlobin, Mark Yu. Schneider, Gleb Averochkin, Eugeny AlexandrovThe computational design of polymers with targeted macroscopic properties is frequently limited by the tendency of generative models to produce structures that deviate from experimental reality. Standard evaluation metrics, originally...The content of this RSS Feed (c) The […]Ivan Bespalov
- Harnessing copovidone properties by hot melt extrusion with colloidal silicon dioxide for development of a novel co-processed pharmaceutical excipient Tháng 4 27, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00014B, PaperHimanshu Vishwakarma, Shubham Ghatole, Ujjwal Gupta, Awesh Yadav, Santanu KaityCopovidone-based co-processed pharmaceutical excipient for addressing processability challenges and efficient drug delivery.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 Society of ChemistryHimanshu Vishwakarma
- Polymerisation mechanisms as the missing link in rational design of imprinted polymer networks Tháng 4 27, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00020G, Perspective Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Carmelo HerdesMolecular imprinting as a three-stage process highlighting polymerisation as the unresolved mechanistic link between pre-organisation and functional cavity formation.To cite this article before page numbers are assigned, use the DOI form […]Carmelo Herdes
- Introduction to a Festschrift in honour of Juan de Pablo's 60th birthday Tháng 4 20, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME90009G, EditorialClaire S. Adjiman, Andrew L. FergusonMSDE Editor-in-Chief, Claire Adjiman, and Deputy Editor-in-Chief, Andrew Ferguson, introduce this special Festschrift collection in honour of Juan de Pablo's 60th birthday.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Claire S. Adjiman
- Analyzing the synergistic impact of hydrogen and structural defects on nickel's mechanical and diffusion characteristics Tháng 3 3, 2026Mol. Syst. Des. Eng., 2026, 11,447-465DOI: 10.1039/D5ME00186B, PaperA. Alivaliollahi, Gh. AlahyarizadehThis study investigates the interplay between H atoms and structural defects, including vacancies and self-interstitial atom defects, and their combined impact on H diffusion and mechanical properties in nickel through molecular dynamics simulations.The content of this RSS Feed (c) The Royal Society of ChemistryA. Alivaliollahi
- Ion-pair receptors based on tripodal building blocks: perspective on cooperative recognition and extraction of inorganic salts Tháng 3 3, 2026Mol. Syst. Des. Eng., 2026, 11,400-421DOI: 10.1039/D5ME00190K, Review ArticleSandeep Kumar Dey, Arghya BasuThe review comprises a comprehensive analysis of the solution-phase binding affinities of a diverse range of tripodal ion-pair receptors and crystal structures of the ion-pair complexes.The content of this RSS Feed (c) The Royal Society of ChemistrySandeep Kumar Dey
- Using electrolyte solvent embeddings to guide battery electrolyte discovery Tháng 2 2, 2026Mol. Syst. Des. Eng., 2026, 11,422-435DOI: 10.1039/D5ME00188A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ritesh Kumar, Ke-Hsin Wang, Chibueze V. AmanchukwuFaithful reduced-dimensional solvent representations guide efficient exploration of electrolyte chemical space, accelerating the identification of high-performance solvents for lithium metal batteries.The content of this RSS Feed (c) […]Ritesh Kumar
- Effect of the graft architecture of polymer-grafted nanoparticles on tribological behavior in polymer-brushed nanochannels Tháng 1 26, 2026Mol. Syst. Des. Eng., 2026, 11,466-476DOI: 10.1039/D5ME00195A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Taiga Morioka, Yusei Kobayashi, Takahiro Ikeda, Masashi YamakawaWe analyzed polymer-grafted nanoparticles (PGNPs) solutions confined in between polymer-brushed walls to reveal how the PGNP architectures control the self-assembled structures and the tribological properties.The content […]Taiga Morioka
- Geometric multi-color message passing graph neural networks for blood–brain barrier permeability prediction Tháng 12 5, 2025Mol. Syst. Des. Eng., 2026, 11,436-446DOI: 10.1039/D5ME00175G, PaperTrung Nguyen, Md Masud Rana, Farjana Tasnim Mukta, Chang-Guo Zhan, Duc Duy NguyenWe introduce GMC-MPNN, a novel 3D-aware graph neural network that models long-range geometric interactions to capture spatial atomic relationships, setting a new state-of-the-art performance for predicting blood–brain barrier permeability.The content of this RSS Feed (c) The […]Trung Nguyen
- Bridging Thermodynamics and Ion Transport in Lithium Batteries via Molecular Design of High-Entropy Electrolytes Tháng 5 18, 2026
