RSC - Mol. Syst. Des. Eng. latest articles

Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory

Mol. Syst. Des. Eng., 2026, Accepted Manuscript
DOI: 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 Bardow
Adsorption-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 for precise property tuning to specific applications,...
The content of this RSS Feed (c) The Royal Society of Chemistry

A Reaction-Based Fluorogenic Probe for Portable and Visual Detection of Norepinephrine Using Smartphones

Mol. Syst. Des. Eng., 2026, Accepted Manuscript
DOI: 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 Sun
Norepinephrine (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, we report the...
The content of this RSS Feed (c) The Royal Society of Chemistry

Ionic shielding of electrostatic interactions of fibrinogen during aggregate formation: a molecular dynamics study

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 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-Hannemann
The in vitro production route of fibrillar biomaterials based on fibrinogen depends on the used buffer environment. At the atomic scale this can be rationalised by the composition of the electrostatic double-layer surrounding the protein domains.
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 Chemistry

Visible Light-Induced Degradation of Diclofenac using Bi2Fe4O9/BiOBr Heterojunction Photocatalyst

Mol. Syst. Des. Eng., 2026, Accepted Manuscript
DOI: 10.1039/D6ME00058D, Paper

Komal Shukla, Raju Kumar Gupta
Contaminated 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 Chemistry

Side-chain branching position regulation of quinoxaline-based small-molecule acceptors for efficient organic solar cells

Mol. Syst. Des. Eng., 2026, Accepted Manuscript
DOI: 10.1039/D6ME00089D, Paper

Xuncheng Zhu, Jiamin Fang, Hang Yang, Hongyu Fan, Yu Ge, Yue Wu, Chaohua Cui
In 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 Feed (c) The Royal Society of Chemistry

PhaseTime: a Flory–Huggins-based computational framework for predicting time-dependent phase diagrams of reactive polymer blends

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 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. Theodorou
PhaseTime predicts time-resolved phase diagrams of polymer blends under complex temperature and reaction protocols.
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 Chemistry

Hydrophilization strategies for small-molecule NIR-II fluorophores towards biological imaging

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D6ME00053C, Review Article

Xinyuan Wang, Yongye Liang
Hydrophilization 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 RSS Feed (c) The Royal Society of Chemistry

Alkyl chain length as a molecular switch: from supramolecular reprogramming to biointerface modulation in α-aminophosphonate assemblies

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D6ME00038J, Paper

Rawda 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. Stoikov
Alkyl chain length acts as a molecular switch, not merely a lipophilicity modifier, in dialkyl phosphonates. Extending ethyl to butyl shifts dimer to tetramer assembly, alters electronics, and aggregation behavior, yet preserves low cytotoxicity.
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 Chemistry

Effect of the Ga2O3 crystal phase on photocatalytic degradation of perfluorooctanoic acid

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D6ME00032K, Paper

Shinya Mizoguchi, Yukie Takashiro, Tenta Yamaryo, Hideka Inada, Tomoko Yoshida, Noritsugu Kometani
In 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 assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Azulene–porphyrin based covalent organic frameworks for applications in second order nonlinear optics

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D6ME00037A, Paper

Jiao-Jiao Deng, You-Zhao Lan, Cui-Cui Yang, Wei Quan Tian
The 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 citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Hydrothermal in situ bifunctional hydrazine-carboxylate ligand synthesis for creating 3D rare earth metal–organic frameworks

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D6ME00006A, Paper

Chatphorn Theppitak, Pacharapon Jearanaiwiwat, Sakchai Laksee, Mongkol Sukwattanasinitt, Filip Kielar, Shinya Hayami, Kittipong Chainok
In 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 citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Overcoming expression bottlenecks in recombinant silk–elastin-like polypeptides via plasmid backbone and protein engineering approaches

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 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 Barreiro
Molecular 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 article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Reconstruction of realistic kerogen molecular models in shale oil and gas reservoirs: the physicochemical inversion method

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D5ME00220F, Paper

Mingzhu Xu, Xiaohe Wang, Xianfu Huang, Quanzi Yuan, Ya-Pu Zhao
PIM 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 form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Synergistic engineering of energetic materials: from molecular design to advanced manufacturing

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D6ME00008H, Review Article

Haoran Liu, Chunlin Zhao, Ning Wang, Qingyan Pan
This 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 content of this RSS Feed (c) The Royal Society of Chemistry

Hierarchical anisotropy inheritance in interpenetrating polymer network hydrogels via multi-stage soft templating

Mol. Syst. Des. Eng., 2026, 11,566-577
DOI: 10.1039/D6ME00048G, Paper

Miho Suto, Kosuke Kato, Kazuki Murai
This 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 Chemistry

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%

Mol. Syst. Des. Eng., 2026, 11,578-591
DOI: 10.1039/D6ME00055J, Paper

M. L. Keshtov, D. P. Kalinkin, D. Y. Shikin, S. M. Peregudova, Zh Xie, Ganesh D. Sharma
An 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 that for binary counterparts.
The content of this RSS Feed (c) The Royal Society of Chemistry

Polymerisation mechanisms as the missing link in rational design of imprinted polymer networks

Mol. Syst. Des. Eng., 2026, 11,488-501
DOI: 10.1039/D6ME00020G, Perspective

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Carmelo Herdes
Molecular 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 Chemistry

Harnessing copovidone properties by hot melt extrusion with colloidal silicon dioxide for development of a novel co-processed pharmaceutical excipient

Mol. Syst. Des. Eng., 2026, 11,502-520
DOI: 10.1039/D6ME00014B, Paper

Himanshu Vishwakarma, Shubham Ghatole, Ujjwal Gupta, Awesh Yadav, Santanu Kaity
Copovidone-based co-processed pharmaceutical excipient for addressing processability challenges and efficient drug delivery.
The content of this RSS Feed (c) The Royal Society of Chemistry

Introduction to a Festschrift in honour of Juan de Pablo's 60th birthday

Mol. Syst. Des. Eng., 2026, 11,486-487
DOI: 10.1039/D6ME90009G, Editorial

Claire S. Adjiman, Andrew L. Ferguson
MSDE 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 Chemistry

Gradient-based active learning for intelligent discovery of colloidal phase diagrams

Mol. Syst. Des. Eng., 2026, 11,552-565
DOI: 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 Wang
Rapid and accurate prediction of the colloidal phase diagrams is necessary for controlling their structure and properties.
The content of this RSS Feed (c) The Royal Society of Chemistry

Self-assembly of phenylalanine oligopeptides: development of transferable bottom-up coarse-grained potentials

Mol. Syst. Des. Eng., 2026, 11,521-540
DOI: 10.1039/D5ME00207A, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Mason Hooten, Meenakshi Dutt
Self-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 Chemistry

Tuning zwitterionic polymer interactions with water and ice through side-chain engineering

Mol. Syst. Des. Eng., 2026, 11,541-551
DOI: 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 Xia
Ab 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) The Royal Society of Chemistry

Two-dimensional interaction parameter histograms as a simple and versatile nanoporous material representation for machine learning prediction of adsorption properties

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 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-Gualdrón
We present a simple, scalable, physics-based porous material representation for ML models to predict adsorption properties. We envision this representation will help democratize the ML-assisted design and development of porous 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 Royal Society of Chemistry

Microfluidic perspectives on chimeric antigen receptor T-cell migration in solid tumours: highlighting physical confinement as a key barrier

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 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 Coppens
This 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 article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Towards best practices in low-dimensional semi-supervised latent Bayesian optimization for the design of antimicrobial peptides

Mol. Syst. Des. Eng., 2026, Advance Article
DOI: 10.1039/D5ME00225G, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Jyler Menard, R. A. Mansbach
Searching 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 page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry