RSC – Mol. Syst. Des. Eng. latest articles- Enhanced Thermophysical Property Prediction with Uncertainty Quantification using Group Contribution-Gaussian Process Regression October 12, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00126A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Barnabas Agbodekhe, Montana N. Carlozo, Dinis O. Abranches, Kyla D. Jones, Alexander William Dowling, Edward Joseph MaginnGroup contribution (GC) models are powerful, simple, and popular methods for property prediction. However, the most […]Barnabas Agbodekhe
- Machine Learning Highlights Chemistry as the Key Factor in Metal-Organic Frameworks for Atmospheric Water Harvesting. October 6, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00101C, PaperNour Alkhatib, Saifeldeen Abed Alrhman, Serdal KirmizialtinAtmospheric water harvesting (AWH) using metal–organic frameworks (MOFs) offers a promising route to mitigate freshwater scarcity, particularly in arid and off-grid environments. However, the key structural and chemical factors that...The content of this RSS Feed (c) The Royal Society of ChemistryNour Alkhatib
- Molecular dynamics simulation of oil–water flow behavior in single and double nanochannels September 18, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00042D, PaperChengen Zhao, Yuqi Liu, Zihao Guo, Weiming Wang, Youguo Yan, Lixia ZhouThis study reveals how channel size affects water flooding in tight oil via molecular dynamics simulations. The results are significant for extraction and provide new insights into production mechanisms.To cite this article before page numbers are […]Chengen Zhao
- 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, Advance ArticleDOI: 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 […]Dipankar Ghosh
- Control of LCST phase transition behaviour of phosphonium-based ionic liquids in water using supramolecular host–guest chemistry September 7, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00057B, CommunicationSaori Yamaguchi, Hiroyuki Ohno, Nobuhumi Nakamura, Takahiro IchikawaLCST phase transition behaviour of some phosphonium-based ionic liquids in water has been widely tuned by the host-guest interaction between these ionic liquids and α-cyclodextrin.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]Saori Yamaguchi
- Application of nucleobase-induced fluorescence enhancement in Cy3–DNA conjugates to sequence identification errors and mismatch quantification September 1, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00204K, PaperMadhura Sohoni, Nakul Panchal, Debjani BagchiIn Cy3–DNA conjugates, cyanine dye–nucleobase interactions can alter Cy3 fluorescence intensity, potentially causing significant errors in fluorescence-based bioanalytical assays.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 […]Madhura Sohoni
- Curved confinement directs anchoring-mediated structural transitions in highly chiral liquid crystal shells July 31, 2025Mol. Syst. Des. Eng., 2025, 10,836-847DOI: 10.1039/D5ME00070J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sepideh Norouzi, Jeremy Money, Stiven Villada-Gil, José A. Martínez-González, Monirosadat SadatiThis work reveals the intricate interplay between curvature, shell thickness, and anchoring asymmetry in governing structural transitions, dynamic behavior, and defect morphologies in […]Sepideh Norouzi
- Evaluation of corrosion inhibitor performance under droplet conditions on steel July 28, 2025Mol. Syst. Des. Eng., 2025, 10,880-897DOI: 10.1039/D5ME00050E, PaperChathumini Samarawickrama, Sebastian Pöhlker, Philipp Eiden, Xiaobo Chen, Paul White, Patrick Keil, Ivan ColeThis study evaluates corrosion inhibitor efficiency under varying droplet conditions, revealing the impact of pH gradients and droplet dynamics on its performance. Key insights inform improved structures and testing for enhanced corrosion protection.The content of […]Chathumini Samarawickrama
- Impact of molecular tailoring of benzo[1,2-b:5,4-b′]dithiophene derivatives via side chain substitution on solution-processable organic field-effect transistors July 16, 2025Mol. Syst. Des. Eng., 2025, 10,868-879DOI: 10.1039/D5ME00090D, PaperHwijoong Kim, Hongseok Jang, Jae-Jin Lee, Suk-Won Choi, Choongik Kim, SungYong SeoThree benzo[1,2-b:5,4-b′]dithiophene-based small molecules with different alkyl side chains were synthesized and characterized. Organic field-effect transistors (OFETs) using them exhibited a maximum hole mobility of 0.024 cm2 V−1 s−1.The content of this RSS Feed (c) The Royal […]Hwijoong Kim
- Computational investigation of the impact of metal–organic framework topology on hydrogen storage capacity July 14, 2025Mol. Syst. Des. Eng., 2025, 10,817-835DOI: 10.1039/D5ME00078E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Kunhuan Liu, Haoyuan Chen, Timur Islamoglu, Andrew S. Rosen, Xijun Wang, Omar K. Farha, Randall Q. SnurrA topologically diverse MOF dataset, NU-topoMOF-2025, was constructed and screened to identify topology-based design rules for materials […]Kunhuan Liu
- Lifecycle analysis of nanotechnology-enhanced soft materials in the circular economy July 7, 2025Mol. Syst. Des. Eng., 2025, 10,799-816DOI: 10.1039/D5ME00067J, Review ArticleSanduni Dabare, Sisitha Rajapaksha, Imalka MunaweeraThis study assesses the materials' environmental implications during manufacture, use, and disposal using life cycle assessment.The content of this RSS Feed (c) The Royal Society of ChemistrySanduni Dabare
- Grain boundaries in periodic vs. in aperiodic crystals composed of colloids with preferred binding angles June 17, 2025Mol. Syst. Des. Eng., 2025, 10,848-854DOI: 10.1039/D5ME00076A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Robert F. B. Weigel, Michael SchmiedebergGrain boundaries for systems composed of patchy colloids with a periodic order and in aperiodic structures.The content of this RSS Feed (c) The Royal Society of ChemistryRobert F. B. Weigel
- Computational screening analysis of iron zeolites for selectively capturing NOx and CO over H2O and CO2 June 15, 2025Mol. Syst. Des. Eng., 2025, 10,855-867DOI: 10.1039/D5ME00003C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ioannis Karamanis, David Dell'Angelo, Hubert Monnier, Michael BadawiUnlocking the selective adsorption of NO, NO2 and CO in the presence of H2O and CO2 using iron zeolites: a systematic DFT screening of key questions […]Ioannis Karamanis
- Enhanced Thermophysical Property Prediction with Uncertainty Quantification using Group Contribution-Gaussian Process Regression October 12, 2025
