RSC – Mol. Syst. Des. Eng. latest articles- Designing Porous Molecularly Imprinted Polymers via Simulation of Pre-Polymerisation Mixtures: A Case Study with Trinitrotoluene Tháng 8 24, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00102A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jasmine C Lightfoot, William Battell, Bernardo Castro Dominguez, Carmelo HerdesSelective adsorption of hazardous micropollutants from water remains a critical challenge in sustainable materials design. Herein, we demonstrate a combined computational-experimental approach to […]Jasmine C Lightfoot
- Accelerating multi-species field-theoretic simulations using Bayesian optimization Tháng 8 7, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00100E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ritvind Suketana, Andrew Golembeski, Joshua LequieuField-theoretic simulations can be stabilized and accelerated through judiciously chosen relaxation coefficients. We demonstrate how these optimal coefficients can be obtained using Bayesian optimization.To cite this article […]Ritvind Suketana
- Unsymmetrical squaraine dyes with extended conjugation for second-order nonlinear optics and TiO2 sensitization to far-red light: a computational quantum chemical study Tháng 8 6, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00071H, PaperEman Nabil, Mohamed ZakariaConjugation elongation of squaraines is a potential approach to optimize their performance as nonlinear optical (NLO) chromophores and TiO2-photosensitizers in dye-sensitized solar cells (DSCs).To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Eman Nabil
- Curved confinement directs anchoring-mediated structural transitions in highly chiral liquid crystal shells Tháng 7 31, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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 […]Sepideh Norouzi
- Green synthesis of nano cobalt ferrite for the enhancement of structural, morphological, magnetic, electrical, and optical properties Tháng 7 30, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00038F, PaperAfia Yasmin, Bristy Biswas, Md. Lutfor Rahman, Juliya Khanam, Rabeya jahan Rakhi, Dipa Islam, Md. Sahadat Hossain, Nahid Sharmin, Israt Jahan Lithi, Md. Farid AhmedA green synthesis method was employed to obtain cobalt ferrite nanoparticles (NPs) from orange extract in three different volumes for tuning the properties.To […]Afia Yasmin
- Incorporating chemical information in matrix completion for efficient prediction of multidimensional tunneling corrections Tháng 7 29, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00089K, PaperSelin Bac, Usama Saleem, Jeongmin Chae, Urbashi Mitra, Shaama Mallikarjun SharadaQuantum mechanical tunneling effects cannot be neglected when studying the kinetics of chemical reactions involving light atoms at low temperatures.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]Selin Bac
- Discovery of metal–organic frameworks for inverse CO2/C2H2 separation by synergizing molecular simulation and machine learning Tháng 7 27, 2025Mol. Syst. Des. Eng., 2025, 10,734-745DOI: 10.1039/D5ME00060B, PaperDaohui Zhao, Mao Wang, Zhiming Zhang, Jianwen JiangTop-performing metal–organic frameworks are discovered for inverse CO2/C2H2 separation.The content of this RSS Feed (c) The Royal Society of ChemistryDaohui Zhao
- Outstanding Reviewers for Molecular Systems Design & Engineering in 2024 Tháng 7 20, 2025Mol. Syst. Des. Eng., 2025, 10,691-691DOI: 10.1039/D5ME90025E, EditorialWe would like to take this opportunity to highlight the Outstanding Reviewers for Molecular Systems Design & Engineering in 2024, as selected by the editorial team for their significant contribution to the journal.The content of this RSS Feed (c) The Royal Society of Chemistry
- Simulation and experimental evaluation of a freestanding triboelectric layer nanogenerator for self-powered electronics Tháng 7 17, 2025Mol. Syst. Des. Eng., 2025, 10,746-754DOI: 10.1039/D5ME00055F, PaperKuldeep Singh, Akshpreet Kaur, Preetika Sharma, Gaurav SapraAn innovative freestanding triboelectric layer (FTL) TENG is developed using PTFE/Cu electrodes, achieving a two-fold enhancement in power output and demonstrating its potential as a sustainable solution for powering electronic devices.The content of this RSS Feed (c) The Royal Society of […]Kuldeep Singh
- Studying the influence of axial substituents on hyperfluorescence in organic light-emitting diodes using boron subphthalocyanines as fluorescent emitters Tháng 7 9, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00019J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Owen A. Melville, Rachel Zigelstein, Trevor Plint, Timothy P. BenderBoron subphthalocyanines (BsubPcs) are a class of macrocycles that are often stable and straightforward to synthesize.To cite this article before page numbers are […]Owen A. Melville
- Laterally shifted dipole effect on the three-dimensional microstructures of Janus magnetic colloidal suspensions Tháng 7 9, 2025Mol. Syst. Des. Eng., 2025, 10,722-733DOI: 10.1039/D5ME00029G, PaperJose F. Menacho-Abanto, Ubaldo M. Córdova-Figueroa, Ronal A. DeLaCruz-AraujoJanus magnetic particles immersed in a three-dimensional Newtonian fluid form distinct structures as a function of dipolar shift, exhibiting self-assembly behaviors for materials design and advanced applications.The content of this RSS Feed (c) The Royal Society of ChemistryJose F. Menacho-Abanto
- The evolution of antifreeze proteins and the inspiration for the development of novel antifreeze materials Tháng 6 29, 2025Mol. Syst. Des. Eng., 2025, 10,692-721DOI: 10.1039/D5ME00045A, Review ArticleYihang Gao, Caixia Han, Jianjun WangUnderstanding how nature has evolved AFPs to adapt organisms to cold environments is crucial for guiding the design of novel antifreeze materials by human beings.The content of this RSS Feed (c) The Royal Society of ChemistryYihang Gao
- Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation Tháng 6 10, 2025Mol. Syst. Des. Eng., 2025, 10,755-764DOI: 10.1039/D5ME00018A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Francis Klincewicz, Subhash Kalidindi, Siyuan Liu, Kritee Sangroula, LaShanda T. J. KorleyNanoclay enhances the actuation of thermally-responsive 3D-printed hydrogel bilayers.The content of this RSS Feed (c) The Royal Society of ChemistryFrancis Klincewicz
- Evaluating the density of organic compounds at variable temperatures by a norm descriptor-based QSPR model Tháng 6 3, 2025Mol. Syst. Des. Eng., 2025, 10,776-789DOI: 10.1039/D5ME00035A, PaperYueji Wang, Yu Gu, Qiaoyan Shang, Qingzhu Jia, Qiang Wang, Yin-Ning Zhou, Fangyou YanA robust QSPR model using norm indices is developed by MLR method to predict the density of organic compounds across a wide temperature range. Strict validation identifies extrapolation boundaries of the descriptors and ensures prediction […]Yueji Wang
- The potential of microcrystalline cellulose-g-poly(itaconic acid) as α-tocopherol carrier material Tháng 6 3, 2025Mol. Syst. Des. Eng., 2025, 10,765-775DOI: 10.1039/D5ME00023H, PaperIkhsan Ibrahim, Rachmawati Rachmawati, Mia LedyastutiThe microcrystalline cellulose-graft-poly(itaconic acid) was synthesized to carry α-tocopherol.The content of this RSS Feed (c) The Royal Society of ChemistryIkhsan Ibrahim
- Designing Porous Molecularly Imprinted Polymers via Simulation of Pre-Polymerisation Mixtures: A Case Study with Trinitrotoluene Tháng 8 24, 2025
