RSC – Mol. Syst. Des. Eng. latest articles- Synergistic engineering of energetic materials: from molecular design to advanced manufacturing June 7, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00008H, Review ArticleHaoran Liu, Chunlin Zhao, Ning Wang, Qingyan PanThis review establishes a synergistic framework combining molecular design, formulation, and manufacturing to balance energy-sensitivity–manufacturability tradeoffs, with reproducibility and stability as critical as performance.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]Haoran Liu
- Azulene-porphyrin based covalent organic frameworks for applications in second order nonlinear optics June 2, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00037A, PaperJiaojiao Deng, YouZhao Lan, Cui-Cui Yang, Wei Quan TianThe feasible structural manipulation, extended conjugation networks and good chemical stability of covalent organic frameworks (COFs) render them suitable as promising nonlinear optical (NLO) materials. However, the high symmetry of...The content of this RSS Feed (c) The Royal Society […]Jiaojiao Deng
- Two-dimensional interaction parameter histograms as a simple and versatile nanoporous material representation for machine learning prediction of adsorption properties May 31, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00034G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Tatiane Gercina de Vilas, Fernando Fajardo-Rojas, Omar Mansurov, Ruby Devaisher, Eric S. Toberer, Diego A. Gómez-GualdrónWe present a simple, scalable, physics-based porous material representation for ML models to predict adsorption properties. We […]Tatiane Gercina de Vilas
- Effect of the hydrogen bond donor nature on the extraction ability of a tributyl phosphate-based deep eutectic solvent May 25, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00167F, PaperN. A. Milevskii, A. V. Milevskaya, V. E. Maltseva, I. V. Ananyev, D. D. Borisov, A. E. Eremchenko, Yu. A. Zakhodyaeva, A. A. VoshkinThe strength of the TBP–HBD complex dictates Zr(IV) vs. HCl extraction selectivity.To cite this article before page numbers are assigned, use the DOI form […]N. A. Milevskii
- Zinc-phenolic coordination-driven gelatin hydrogel networks with enhanced biological properties for tissue regeneration May 25, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00045B, PaperNgoc Anh Phung Thi, Nhat Hung Pham Ba, Long Binh Vong, Dong Yen Pham Nguyen, Thanh Thuy Nguyen Thi, Tien-Dung Nguyen-Dinh, Huynh Nhu Mai, Ngoc Trinh Huynh, Dieu Linh Tran, Dai Hai NguyenSynthesized an injectable multifunctional gelatin–tannic acid/Zn2+ hydrogel with high tissue adhesion and synergistic TA–Zn2+ coordination, […]Ngoc Anh Phung Thi
- Naphthalene diimide-based molecular salts: tuning molecular arrangements for efficient electron transport May 20, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00033A, PaperRyota Akai, Shun Dekura, Tomoyuki Akutagawa, Eunsang Kwon, Haruka Yoshino, Hitoshi Miyasaka, Yunho Ahn, JaeHong Park, Hitoshi Kasai, Kouki OkaWe demonstrate a naphthalene diimide arrangement that enables efficient electron transport by modulating the molecular arrangement and analyzing the intermolecular interactions.To cite this article before page numbers are […]Ryota Akai
- Bridging thermodynamics and ion transport in lithium batteries via molecular design of high-entropy electrolytes May 18, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00060F, PaperLun He, Yiting Lin, Jingkun Li, Haiping Su, Honglai Liu, Cheng Yang, Cheng LianElevated solvation-configurational entrophy reshapes Li+ solvation, facilitating an inorganic-rich SEI for rapid ion transport and stable cycling.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]Lun He
- Microfluidic perspectives on chimeric antigen receptor T-cell migration in solid tumours: highlighting physical confinement as a key barrier May 14, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00232J, Perspective Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Valeria Gonzalez Abrego, Matthew H. W. Chin, Marc-Olivier CoppensThis perspective identifies physical confinement as a primary CAR T-cell migration barrier and proposes microfluidics to study infiltration and improve therapeutic outcome.To cite this […]Valeria Gonzalez Abrego
- Surface molecular engineering of membranes for oil-in-water emulsion separation: where we are and where to go May 12, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00029K, PerspectiveQi-Rui Jiang, Xing-Jie Shen, Hao-Cheng Yang, Zhi-Kang XuThis Perspective highlights the role of surface molecular engineering on oil/water emulsion separation membranes, including superwetting, Janus designs and function integration.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS […]Qi-Rui Jiang
- Hierarchical anisotropy inheritance in interpenetrating polymer network hydrogels via multi-stage soft templating May 11, 2026Mol. Syst. Des. Eng., 2026, 11,566-577DOI: 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.The content of this RSS Feed (c) The Royal Society of ChemistryMiho Suto
- Conformational behaviour of photoresponsive single-chain polymeric nanoparticles May 7, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 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, A. J. H. Spiering, Anja R. A. PalmansWe developed photoresponsive single-chain polymeric nanoparticles that preserve their global conformation while allowing their local microenvironment to […]Tessa Loman
- Towards best practices in low-dimensional semi-supervised latent Bayesian optimization for the design of antimicrobial peptides May 6, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00225G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jyler Menard, R. A. MansbachSearching through a low-dimensional projection rather than the full latent space associated with a generative model can improve performance and interpretability for biomolecular design.To cite this article before […]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% April 29, 2026Mol. Syst. Des. Eng., 2026, 11,578-591DOI: 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 than […]M. L. Keshtov
- Ensuring structural fidelity of generated polymers with PoGE April 28, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00054A, PaperIvan Bespalov, Ivan Zlobin, Mark Schneider, Gleb Averochkin, Eugeny AlexandrovThe computational design of polymers with target macroscopic properties is frequently limited by the tendency of generative models to produce structures that deviate from experimental reality.To cite this article before page numbers are assigned, use the DOI form […]Ivan Bespalov
- Polymerisation mechanisms as the missing link in rational design of imprinted polymer networks April 27, 2026Mol. Syst. Des. Eng., 2026, 11,488-501DOI: 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.The content of this RSS Feed (c) The Royal Society of ChemistryCarmelo Herdes
- Harnessing copovidone properties by hot melt extrusion with colloidal silicon dioxide for development of a novel co-processed pharmaceutical excipient April 27, 2026Mol. Syst. Des. Eng., 2026, 11,502-520DOI: 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.The content of this RSS Feed (c) The Royal Society of ChemistryHimanshu Vishwakarma
- Introduction to a Festschrift in honour of Juan de Pablo's 60th birthday April 20, 2026Mol. Syst. Des. Eng., 2026, 11,486-487DOI: 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.The content of this RSS Feed (c) The Royal Society of ChemistryClaire S. Adjiman
- Gradient-based active learning for intelligent discovery of colloidal phase diagrams March 20, 2026Mol. Syst. Des. Eng., 2026, 11,552-565DOI: 10.1039/D5ME00233H, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sumeet Vadhavkar, Pradeep Bajracharya, Md Shakil Zaman, Poornima Padmanabhan, Linwei WangRapid and accurate prediction of the colloidal phase diagrams is necessary for controlling their structure and properties.The content of this RSS Feed (c) […]Sumeet Vadhavkar
- Self-assembly of phenylalanine oligopeptides: development of transferable bottom-up coarse-grained potentials March 9, 2026Mol. Syst. Des. Eng., 2026, 11,521-540DOI: 10.1039/D5ME00207A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mason Hooten, Meenakshi DuttSelf-assembled nanostructures comprising phenylalanine-based oligopeptides are widely utilized in various applications across the domains of electronics, personal care, and biomedicine.The content of this RSS Feed (c) The Royal Society of […]Mason Hooten
- Tuning zwitterionic polymer interactions with water and ice through side-chain engineering March 6, 2026Mol. Syst. Des. Eng., 2026, 11,541-551DOI: 10.1039/D6ME00015K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Tamalika Ash, Sara A. Tolba, Wenjie XiaAb initio insights into how the carbon spacer length in zwitterionic polymers tunes water and ice interactions for anti-icing coating design.The content of this RSS Feed (c) […]Tamalika Ash
- Synergistic engineering of energetic materials: from molecular design to advanced manufacturing June 7, 2026
