RSC – Mol. Syst. Des. Eng. latest articles- Designing Porous Molecularly Imprinted Polymers via Simulation of Pre-Polymerisation Mixtures: A Case Study with Trinitrotoluene August 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 August 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 August 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 July 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 July 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 July 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
- Evaluation of corrosion inhibitor performance under droplet conditions on steel July 28, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite […]Chathumini Samarawickrama
- Studying the influence of axial substituents on hyperfluorescence in organic light-emitting diodes using boron subphthalocyanines as fluorescent emitters July 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
- Designing Porous Molecularly Imprinted Polymers via Simulation of Pre-Polymerisation Mixtures: A Case Study with Trinitrotoluene August 24, 2025
