RSC – Mol. Syst. Des. Eng. latest articles- Using electrolyte solvent embeddings to guide battery electrolyte discovery Tháng 2 2, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D5ME00188A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ritesh Kumar, Ke-Hsin Wang, Chibueze AmanchukwuElectrolyte development for next-generation batteries has largely relied on knowledge-driven trial-and-error. A significant reason for this approach is due to the vast, high-dimensional molecular design space for […]Ritesh Kumar
- Effect of the graft architecture of polymer-grafted nanoparticles on tribological behavior in polymer-brushed nanochannels Tháng 1 26, 2026Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D5ME00195A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Taiga Morioka, Yusei Kobayashi, Takahiro Ikeda, Masashi YamakawaAlthough polymer brushes reduce friction by suppressing solid contact, performance degradation can occur under high shear and load. To address this, polymer-grafted nanoparticles (PGNPs) have […]Taiga Morioka
- Molecular insight into the occurrence characteristics of confined shale oil with associated gas Tháng 1 23, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00168D, PaperQingyang Hu, Dong Liang, Zichang Wang, Huaxiao Xie, Lixia Zhou, Jun Zhang, Youguo YanMolecular dynamics simulations reveal that associated gas regulates shale oil occurrence in nanopores via competitive adsorption, reducing adsorbed oil proportion (38.3% → 21.7%). Mineral sensitivity follows quartz > calcite > kaolinite, guiding shale oil […]Qingyang Hu
- Multiscale design principles for noncovalent heteroaryl phosphonate inhibitors targeting NDM-1 Tháng 1 12, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00205B, PaperAlessandra Moraes Balieiro, Thavendran Govender, Hendrik G. Kruger, Tricia Naicker, Jerônimo Lameira, José Rogério A. SilvaMulti-replica molecular dynamics and binding free energy analyses uncover how heteroaryl phosphonates noncovalently inhibit NDM-1. Dynamic interactions with flexible active-site loops stabilize binding modes and inform rational inhibitor design.To cite this article […]Alessandra Moraes Balieiro
- Glucose/fructose-based boric acid-bridged in situ generated macrocyclic polymers and their behaviors in capturing dyes Tháng 1 9, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00208G, PaperZhaona Liu, Make Li, Yangyang Zheng, Huacheng ZhangMonosaccharides were crosslinked with BA to afford the boric ester-based polymers, exhibiting enhanced adsorption capacity in comparison with β-CD and polysaccharide-based ones, due to the proposed in situ generated macrocyclic structures.To cite this article before page numbers are assigned, use […]Zhaona Liu
- Atomistic insights into structure–morphology relationships in hydrated poly(benzimidazolium) and poly(bis-arylimidazolium) ionene membranes Tháng 1 5, 2026Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00224A, PaperShweta Dagar, Anurag Prakash SundaThe present work emphasises the structure and morphological traits of hydrated structures based on ionene membranes using molecular dynamics simulations.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 […]Shweta Dagar
- Reaction pathway identification through computer-aided molecular design to enhance phenol production from bio-oil Tháng 12 16, 2025Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00080G, PaperYen Qin Lee, Suchithra Thangalazhy-Gopakumar, Nishanth G. ChemmangattuvalappilThe concentration of value-added chemicals in bio-oil produced from biomass can be increased through chemical reactions that convert target components of the bio-oil into value-added chemicals via thermodynamically feasible reaction pathways.To cite this article before page numbers are assigned, use […]Yen Qin Lee
- WHO said what? Non-robust standards in citing WHO and EPA drinking water guidelines Tháng mười một 26, 2025Mol. Syst. Des. Eng., 2026, 11,147-153DOI: 10.1039/D5ME00181A, PerspectiveBrett L. Pollard, Moki K. Thanusing, Luke. A. ConnalRecent publications in reputable journals have frequently contained incorrect citations of World Health Organisation (WHO) and U.S. Environmental Protection Agency (EPA) guidelines and standards, respectively.The content of this RSS Feed (c) The Royal Society of ChemistryBrett L. Pollard
- Oil solubilization and transport properties of self-assembled linear and X-shaped gemini surfactants Tháng mười một 18, 2025Mol. Syst. Des. Eng., 2026, 11,224-233DOI: 10.1039/D5ME00176E, PaperJ. D. Hernández Velázquez, K. L. Ramos Sayago, A. Gama GoicocheaThe relative size of micelles (d) changes due to the content they carry (surfactant/oil ratio, 1 : X).The content of this RSS Feed (c) The Royal Society of ChemistryJ. D. Hernández Velázquez
- Integrated computational and experimental design of copper–gallic acid nanozymes for selective salbutamol detection Tháng mười một 14, 2025Mol. Syst. Des. Eng., 2026, 11,70-84DOI: 10.1039/D5ME00136F, PaperFatemeh Parad, Fahimeh Ghasemi, Parisa Khadiv-Parsi, Haider Al Amili, Parna Keramati, Somayeh Mojtabavi, Mohammad Ali FaramarziPreparation of copper–gallic acid nanozymes for selective salbutamol detection.The content of this RSS Feed (c) The Royal Society of ChemistryFatemeh Parad
- Advancing the self-assembly of binary colloidal crystals of tetrahedra and octahedra with confinement Tháng mười một 11, 2025Mol. Syst. Des. Eng., 2026, 11,62-69DOI: 10.1039/D5ME00092K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Nathan C. Huang, Rachael S. Skye, Julia DshemuchadseConfinement catalyzes the crystallization and flat interfaces increase the crystallinity of binary crystals self-assembled from hard colloidal tetrahedra and octahedra, simulated with Monte Carlo simulations.The content […]Nathan C. Huang
- Design and evaluation of novel hydrazide derivatives as NS1 inhibitors for dengue virus: synthesis, experimental, and computational studies Tháng mười một 11, 2025Mol. Syst. Des. Eng., 2026, 11,208-223DOI: 10.1039/D5ME00097A, PaperSwathi Venkatesan, Prathima T. S., Badruzzaman Choudhury, Kaushik Chanda, Balamurali M. M.Interaction potential of hydrazide derivatives against DENV was evaluated via experimental and computational methods to support synthetic optimization and further to develop and design new inhibitor drugs.The content of this RSS Feed (c) The Royal Society of […]Swathi Venkatesan
- Simulation of the microalgae-enriched nitrogen fertilizer granulation mechanism using the DEM method Tháng mười một 4, 2025Mol. Syst. Des. Eng., 2026, 11,126-138DOI: 10.1039/D5ME00091B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Rasa Šlinkšienė, Vaidas Bivainis, Austėja MikolaitienėIncorporating 60% recycle into urea–microalgae mixtures increased the yield of commercial-sized granules (2.0–4.0 mm) to about 68%, with DEM-based molecular modelling confirming its role in optimizing fertilizer production.The […]Rasa Šlinkšienė
- Multiscale, techno-economic evaluation of isoreticular series of CALF-20 for biogas upgrading using a pressure/vacuum swing adsorption (PVSA) process Tháng mười một 4, 2025Mol. Syst. Des. Eng., 2026, 11,181-194DOI: 10.1039/D5ME00131E, PaperChangdon Shin, Sunghyun Yoon, Yongchul G. ChungA multiscale framework integrating molecular modeling, PVSA process optimization, and techno-economic analyses evaluates CALF-20 derivatives for biogas upgrading, and identifies CALF-20 as the best with 9.35 kWh kg−1 energy consumption.The content of this RSS Feed (c) The Royal Society of ChemistryChangdon Shin
- Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity Tháng 10 31, 2025Mol. Syst. Des. Eng., 2026, 11,167-180DOI: 10.1039/D5ME00146C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Masrur Ahmed, Jindal K. ShahThis study explores the development of ionic liquid-based high-conductivity electrolytes utilizing predictive machine learning models.The content of this RSS Feed (c) The Royal Society of ChemistryMasrur Ahmed
- Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations Tháng 10 30, 2025Mol. Syst. Des. Eng., 2026, 11,195-207DOI: 10.1039/D5ME00140D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yinhao Jia, Katelynn Horvath, Santosh R. Rananaware, Piyush K. Jain, Janani SampathThe thermal stability of CRISPR-Cas nucleases is a critical factor for their successful application in ‘one-pot’ diagnostic assays that utilize high-temperature isothermal […]Yinhao Jia
- Soft material engineered synthetic polymer membranes: bridging design and application Tháng 10 28, 2025Mol. Syst. Des. Eng., 2026, 11,7-49DOI: 10.1039/D5ME00121H, Review ArticleAshok K. PandeySoft materials have immense potential for engineering next-generation membranes that bridge design and sustainable applications, utilizing their flexibility, biocompatibility, conductivity, fouling resistance, selectivity, and responsiveness.The content of this RSS Feed (c) The Royal Society of ChemistryAshok K. Pandey
- A first-principles examination of the ice–cellulose interface: towards bioinspired antifreeze design Tháng 10 27, 2025Mol. Syst. Des. Eng., 2026, 11,107-117DOI: 10.1039/D5ME00137D, PaperAakash Kumar, Dilip GersappeAb initio calculations show cellulose prefers binding to ice in a tetrahedral coordination providing a molecular design strategy for cellulose-based antifreeze materials.The content of this RSS Feed (c) The Royal Society of ChemistryAakash Kumar
- Strategy for the isomerization of dibenzo[b,d]furan-based carbazole derivatives as hole transporting materials for perovskite solar cells: theoretical design and experimental study Tháng 10 21, 2025Mol. Syst. Des. Eng., 2026, 11,118-125DOI: 10.1039/D5ME00155B, PaperXin Chen, Jiayi Qi, Xin Jiang, Fei Wu, Xiaorui LiuThe combination of theoretical simulations and experimental characterization facilitates the regulation of material side chain groups, which is a key strategy for achieving high-performance perovskite solar cells.The content of this RSS Feed (c) The Royal Society of ChemistryXin Chen
- Enhancing generative molecular design via uncertainty-guided fine-tuning of variational autoencoders Tháng 10 16, 2025Mol. Syst. Des. Eng., 2026, 11,154-166DOI: 10.1039/D5ME00081E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.A. N. M. Nafiz Abeer, Sanket Jantre, Nathan M. Urban, Byung-Jun YoonThis study explores low-dimensional active subspace of pre-trained VAE-based generative molecular design models to perform uncertainty-guided fine-tuning of the VAE parameters to […]A. N. M. Nafiz Abeer
- Using electrolyte solvent embeddings to guide battery electrolyte discovery Tháng 2 2, 2026
