RSC – Mol. Syst. Des. Eng. latest articles- Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory June 26, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00066E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Marcel Granderath, Philipp Rehner, Joachim Groß, Vincent Dufour-Décieux, André BardowAdsorption-based separation using metal-organic frameworks (MOFs) represents a promising, energy-efficient alternative to conventional separation technologies. While the vast design space of MOFs allows […]Marcel Granderath
- A Reaction-Based Fluorogenic Probe for Portable and Visual Detection of Norepinephrine Using Smartphones June 25, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00028B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Nazanin Mosleh, Jack Chen, Xiangcheng SunNorepinephrine (NE) is a vital biomarker for the diagnosis and monitoring of diseases, yet conventional detection methods are often limited by complex instrumentation and poor portability. Herein, […]Nazanin Mosleh
- Side-chain branching position regulation of quinoxaline-based small-molecule acceptors for efficient organic solar cells June 25, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00089D, PaperXuncheng Zhu, Jiamin Fang, Hang Yang, Hongyu Fan, Yu Ge, Yue Wu, Chaohua CuiIn this work, two small-molecule acceptors (AQx-N3 and BO-N3) featuring 3rd-position branched inner side chains are developed. By comparing with the analogue acceptor AQx-2F, we elucidate the synergistic impact of...The content of this RSS […]Xuncheng Zhu
- Visible Light-Induced Degradation of Diclofenac using Bi2Fe4O9/BiOBr Heterojunction Photocatalyst June 25, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D6ME00058D, PaperKomal Shukla, Raju Kumar GuptaContaminated water is a critical issue today, as it is a major cause of serious health problems. Diclofenac (DCF), a widely used NSAID prescribed for pain and inflammation, is highly...The content of this RSS Feed (c) The Royal Society of ChemistryKomal Shukla
- Ionic shielding of electrostatic interactions of fibrinogen during aggregate formation: a molecular dynamics study June 25, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00229J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aparna Sai Malisetty, Antoine Eyram Kwame, Lucio Colombi Ciacchi, Dorothea Brüggemann, Susan Köppen-HannemannThe in vitro production route of fibrillar biomaterials based on fibrinogen depends on the used buffer environment. At the atomic […]Aparna Sai Malisetty
- PhaseTime: a Flory–Huggins-based computational framework for predicting time-dependent phase diagrams of reactive polymer blends June 17, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00077K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aristotelis P. Sgouros, Konstantinos S. Gkoutis, Anthony Bocahut, Eléonore Mathis, Doros N. TheodorouPhaseTime predicts time-resolved phase diagrams of polymer blends under complex temperature and reaction protocols.To cite this article before page numbers […]Aristotelis P. Sgouros
- Hydrophilization strategies for small-molecule NIR-II fluorophores towards biological imaging June 15, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00053C, Review ArticleXinyuan Wang, Yongye LiangHydrophilization of small-molecule NIR-II fluorophores empowers their applications in biological imaging with high signal-to-background ratio. Aggregation properties should be tuned to afford enhanced photophysical properties.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this […]Xinyuan Wang
- Effect of the Ga2O3 crystal phase on photocatalytic degradation of perfluorooctanoic acid June 14, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00032K, PaperShinya Mizoguchi, Yukie Takashiro, Tenta Yamaryo, Hideka Inada, Tomoko Yoshida, Noritsugu KometaniIn this study, we systematically investigated the effects of the crystal phase (α, β, and γ) and crystallinity of Ga2O3 on the photocatalytic degradation activity toward perfluorooctanoic acid (PFOA).To cite this article before page numbers are […]Shinya Mizoguchi
- Alkyl chain length as a molecular switch: from supramolecular reprogramming to biointerface modulation in α-aminophosphonate assemblies June 14, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00038J, PaperRawda Kholany, Alaa A. Mardini, Ksenia S. Shakirova, Daut R. Islamov, Alexander V. Gerasimov, Alexander E. Klimovitskii, Alena A. Vavilova, Olga A. Mostovaya, Asiya F. Gazizova, Alexandra D. Voloshina, Anna P. Lyubina, Konstantin A. Petrov, Ivan I. StoikovAlkyl chain length acts as a molecular switch, not merely […]Rawda Kholany
- Overcoming expression bottlenecks in recombinant silk–elastin-like polypeptides via plasmid backbone and protein engineering approaches June 11, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00011H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Andrea Andersson Rodriguez, Ruiyan Gao, Ebony Shire, Diego López BarreiroMolecular engineering at the plasmid backbone and protein levels provided an effective strategy to increase the yields of recombinant silk–elastin-like polypeptides.To cite this […]Andrea Andersson Rodriguez
- Reconstruction of realistic kerogen molecular models in shale oil and gas reservoirs: the physicochemical inversion method June 9, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00220F, PaperMingzhu Xu, Xiaohe Wang, Xianfu Huang, Quanzi Yuan, Ya-Pu ZhaoPIM reconstructs kerogen molecular models by integrating pyrolysis experiments, spectral information, bond dissociation energy data, and reaction mechanisms, enabling realistic representation of kerogen structure and pyrolysis behavior.To cite this article before page numbers are assigned, use the DOI […]Mingzhu Xu
- 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, Advance ArticleDOI: 10.1039/D6ME00037A, PaperJiao-Jiao Deng, You-Zhao Lan, Cui-Cui Yang, Wei Quan TianThe introduction of azulene, chain bridges, and metal coordination breaks the COF's structural symmetry and induces charge polarization, resulting in strong second order nonlinear optical responses.To cite this article before page numbers are assigned, use the DOI form of […]Jiao-Jiao 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
- 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
- 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
- Hydrothermal in situ bifunctional hydrazine-carboxylate ligand synthesis for creating 3D rare earth metal–organic frameworks May 10, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D6ME00006A, PaperChatphorn Theppitak, Pacharapon Jearanaiwiwat, Sakchai Laksee, Mongkol Sukwattanasinitt, Filip Kielar, Shinya Hayami, Kittipong ChainokIn situ bifunctional ligand synthesis creates crystalline rare earth-based metal–organic frameworks with anion exchange, CO2 adsorption, solid-state luminescence, and magnetic properties.To cite this article before page numbers are assigned, use the DOI form of […]Chatphorn Theppitak
- 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
- 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
- Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory June 26, 2026
