Molecular Systems Design & Engineering

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

• 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, 2025
  Mol. 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, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00070J, Paper Open Access &nbsp 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, morpholological, magnetic, electrical and optical properties Tháng 7 30, 2025
  Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00038F, PaperAfia Yasmin, Bristy Biswas, Lutfor Rahman, Juliya Khanam, Rabeya Jahan Rakhi, Dipa Islam, Md. Sahadat Hossain, Nahid Sharmin, Israt Jahan Lithi, Md. Farid AhmedA method of green synthesis was employed to obtain cobalt ferrite nanoparticles (NPs) from orange extract of three different volumes (100 mL, 150 mL, […]
  Afia Yasmin
• Incorporating chemical information in matrix completion for efficient prediction of multidimensional tunneling corrections Tháng 7 29, 2025
  Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 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. Rate theories such as variational transition state theory with multidimensional...The content of this RSS Feed (c) The […]
  Selin Bac
• Evaluation of corrosion inhibitor performance under droplet conditions on steel Tháng 7 28, 2025
  Mol. 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
• 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, Advance ArticleDOI: 10.1039/D5ME00060B, PaperDaohui Zhao, Mao Wang, Zhiming Zhang, Jianwen JiangTop-performing metal–organic frameworks are discovered for inverse CO2/C2H2 separation.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
  Daohui Zhao
• Outstanding Reviewers for Molecular Systems Design & Engineering in 2024 Tháng 7 20, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, use the DOI form of citation […]
• Simulation and experimental evaluation of a freestanding triboelectric layer nanogenerator for self-powered electronics Tháng 7 17, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, use […]
  Kuldeep Singh
• 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 Tháng 7 16, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite this article before page numbers are […]
  Hwijoong Kim
• Identification of MIG7, TGM2, CXCL8, and PDGFC as Key Genes in Colon Cancer with a Bioinformatics-Driven strategy for Multi-Epitope Vaccine Design Tháng 7 16, 2025
  Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00104H, PaperZhenhai Jing, Qing Zhou, Yan Wang, Peng Meng, Yuting Duan, Qing HongColon cancer (CRC) patients are often analyzed at advanced stages with poor diagnosis. This study sought to recognize potential diagnostic and prognostic biomarkers for CRC using RNA sequencing data (GSE119947,...The content of this RSS Feed (c) […]
  Zhenhai Jing
• Computational investigation of the impact of metal–organic framework topology on hydrogen storage capacity Tháng 7 14, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00078E, Paper Open Access &nbsp 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 […]
  Kunhuan Liu
• Laterally shifted dipole effect on the three-dimensional microstructures of Janus magnetic colloidal suspensions Tháng 7 9, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 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.To cite this article before page numbers are assigned, use the DOI form […]
  Jose F. Menacho-Abanto
• Design of shape morphing of liquid crystal elastomers through pre-shaping methods Tháng 7 9, 2025
  Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00046G, PaperXinyu Wang, Qin Xu, Rui ZhangResponsive shape-changing materials with driven and spontaneous transitions have wide applications in biological systems, soft robots, artificial muscles, and consumer products.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]
  Xinyu Wang
• Studying the Influence of Axial Substituent on Hyperfluorescence in Organic Light-Emitting Diodes Using Boron Subphthalocyanines as Fluorescent Emitters Tháng 7 9, 2025
  Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00019J, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Owen A. Melville, Rachel Zigelstein, Trevor Plint, Timothy Paul BenderBoron subphthalocyanines (BsubPcs) are a class of macrocycles that are often stable and straightforward to synthesize. Their optical properties such as high extinction […]
  Owen A. Melville
• Re-engineering luminol: new frontiers in chemiluminescence chemistry Tháng 6 19, 2025
  Mol. Syst. Des. Eng., 2025, 10,606-619DOI: 10.1039/D5ME00065C, Review Article Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Amir M. AlsharabasyLuminol and its derivatives have emerged as powerful chemiluminescent agents with broad applications in biomedical diagnostics, forensic science, and environmental monitoring.The content of this RSS Feed (c) The Royal Society […]
  Amir M. Alsharabasy
• Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential Tháng 6 18, 2025
  Mol. Syst. Des. Eng., 2025, 10,620-634DOI: 10.1039/D5ME00048C, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Gustavo Chaparro, Erich A. MüllerApart for the case of noble gases, no single set of molecular force field parameters can simultaneously describe the fluid phase equilibria, transport, and solid transition properties of quasi-spherical […]
  Gustavo Chaparro
• Origins of curvature in meso-tetra(4-sulfonatophenyl) porphine aggregation: molecular dynamics and electronic spectroscopy Tháng 6 8, 2025
  Mol. Syst. Des. Eng., 2025, 10,635-648DOI: 10.1039/D5ME00010F, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Laura Baliulyte, Eimantas Urniezius, Vytautas Bubilaitis, Mindaugas Macernis, Lorenzo Cupellini, Darius AbramaviciusWe extended GAFF parameters for porphyrin macrocycles and obtained TPPS4 tetramers trajectories, which shows the emergence of global tetramer structure curling.The content […]
  Laura Baliulyte
• Harnessing peptide–cellulose interactions to tailor the performance of self-assembled, injectable hydrogels Tháng 6 1, 2025
  Mol. Syst. Des. Eng., 2025, 10,662-674DOI: 10.1039/D5ME00009B, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Jessica A. Thomas, Alex H. Balzer, Subhash Kalidindi, LaShanda T. J. KorleyPeptide–polyurea (PPU)/cellulose nanocrystal (CNC) nanocomposites demonstrate hierarchical assembly into non-covalent hydrogels with tunable strength and rapid shear recovery.The content of this RSS […]
  Jessica A. Thomas
• Biodegradable glucosamine-amino acid-based ionic liquids as efficient water-based lubricant additives for green tribological chemistry Tháng 5 22, 2025
  Mol. Syst. Des. Eng., 2025, 10,649-661DOI: 10.1039/D5ME00036J, PaperJing Yang, Xiao Liu, Chongyun Sun, Qiang Chen, Pingxia Guo, Kai Feng, Meirong Cai, Feng ZhouTwo eco-friendly amino acid-based ionic liquids were synthesized and used as water-based lubricant additives, which can significantly improve the friction reduction, anti-wear properties, and corrosion resistance of water-based lubricating fluids.The content of this […]
  Jing Yang
• Flame growth of nickel-based cocatalyst for efficient solar water splitting of BiVO4 photoanode Tháng 5 5, 2025
  Mol. Syst. Des. Eng., 2025, 10,675-681DOI: 10.1039/D5ME00006H, PaperHaohua Wang, Youyi Su, Xiangui Pang, Ming Zhang, Wufang Wang, Pingping Yang, Xinxin Lu, Jiale XieA butane flame-grown nickel-based cocatalyst is deposited on the surface of a BiVO4 photoanode in tens of seconds, which exhibits a high photocurrent.The content of this RSS Feed (c) The Royal Society of […]
  Haohua Wang