Molecular Systems Design & Engineering

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

• Control of LCST phase transition behaviour of phosphonium-based ionic liquids in water using supramolecular host-guest chemistry Tháng 9 7, 2025
  Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00057B, CommunicationSaori Yamaguchi, Hiroyuki Ohno, Nobuhumi Nakamura, Takahiro IchikawaSome of phosphonium-based ionic liquids exhibit LCST phase transition behaviour in water. This study demonstrates that host-guest interactions obtained by adding α-cyclodextrin host increased their LCST phase transition temperature (TLCST)....The content of this RSS Feed (c) The Royal Society of […]
  Saori Yamaguchi
• Application of nucleobase-induced fluorescence enhancement in Cy3-DNA conjugates to sequence identification errors and mismatch quantification Tháng 9 1, 2025
  Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 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. We quantify the error due to Cy3 fluorescence intensity...The content of this RSS Feed (c) The Royal Society of Chemistry
  Madhura Sohoni
• Computer-aided metal–organic framework screening and design approaches toward efficient carbon capture processes Tháng 9 1, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00075K, Review Article Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Zihao Wang, Teng ZhouComputer-aided screening and design of metal–organic frameworks for carbon capture shift to closed-loop, optimization-guided discovery with incorporation of process-level considerations.To cite this article before page numbers are assigned, […]
  Zihao Wang
• Designing porous molecularly imprinted polymers via simulation of pre-polymerisation mixtures: a case study with trinitrotoluene Tháng 8 24, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00102A, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jasmine C. Lightfoot, William Battell, Bernardo Castro-Dominguez, Carmelo HerdesPre-polymerization MD with SASA/FFV analysis predicts solvent-driven porosity in MIPs, matching experiments and SEM. This approach enables rational tuning of polymer surface area by […]
  Jasmine C. Lightfoot
• Accelerating multi-species field-theoretic simulations using Bayesian optimization Tháng 8 7, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00100E, Paper Open Access &nbsp 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
• Green synthesis of nano cobalt ferrite for the enhancement of structural, morphological, magnetic, electrical, and optical properties Tháng 7 30, 2025
  Mol. 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, 2025
  Mol. 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, 2025
  Mol. 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 Chemistry
  Daohui Zhao
• Outstanding Reviewers for Molecular Systems Design & Engineering in 2024 Tháng 7 20, 2025
  Mol. 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, 2025
  Mol. 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
• Laterally shifted dipole effect on the three-dimensional microstructures of Janus magnetic colloidal suspensions Tháng 7 9, 2025
  Mol. 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 Chemistry
  Jose F. Menacho-Abanto
• The evolution of antifreeze proteins and the inspiration for the development of novel antifreeze materials Tháng 6 29, 2025
  Mol. 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 Chemistry
  Yihang Gao
• Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation Tháng 6 10, 2025
  Mol. Syst. Des. Eng., 2025, 10,755-764DOI: 10.1039/D5ME00018A, Paper Open Access &nbsp 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 Chemistry
  Francis Klincewicz
• Evaluating the density of organic compounds at variable temperatures by a norm descriptor-based QSPR model Tháng 6 3, 2025
  Mol. 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, 2025
  Mol. 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 Chemistry
  Ikhsan Ibrahim