RSC – Mol. Syst. Des. Eng. latest articles- Stable n-type organic small-molecule conductor enabled by chemically doped ternary components March 20, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D4ME00192C, PaperBohan Zhou, Ziting Zhong, Runshi Wu, Wenzhao Xiong, Huawei Hu, Anlian Pan, Dafei Yuan, Xiaozhang ZhuChemical doping is a versatile way to tune optoelectronic properties in organic semiconductors (OSCs). In comparison with p-type doping, achieving stable and efficient n-type doping in OSCs especially in small...The content of […]Bohan Zhou
- Mesoscale modelling of polymer-mediated adhesion: application to tack tests March 11, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00199K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aristotelis P. Sgouros, Stefan Knippenberg, Anthony Bocahut, Phillip M. Rauscher, Ben Sikora, Stefano Caputo, Hee-Sung Choi, Vincent Finsy, Maxime Guillaume, Doros N. TheodorouComputational models of polymer adhesion reveal how pulling speed, interfacial […]Aristotelis P. Sgouros
- Vasoactive intestinal peptide amphiphile micelle material properties influence their cell association and internalization March 6, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00167B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Xiaofei Wang, Agustin T. Barcellona, Fateme Nowruzi, Kambrie M. Brandt, Megan C. Schulte, Luke E. Kruse, Eric Dong, Adam G. Schrum, Esma S. Yolcu, Bret D. UlerySelf-assembled peptide amphiphile micelles act as […]Xiaofei Wang
- The preparation of flame-retardant materials with complex shapes based on a dual-modulus network strategy March 4, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00140K, PaperXiaoyu Dong, Lingyu Xu, Jiawei Li, Qiangkun Zhang, Zhongjun Cheng, Zhimin Xie, Hanyu Ma, Dongjie Zhang, Yuyan LiuA rigid flame-retardant material with complex shapes was developed via sequential curing of a dual-modulus network, overcoming conventional molding limitations and expanding application potential.To cite this article before page numbers […]Xiaoyu Dong
- Towards stable biologics: understanding co-excipient effects on hydrophobic interactions and solvent network integrity March 4, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00201F, PaperJonathan W. P. Zajac, Praveen Muralikrishnan, Caryn L. Heldt, Sarah L. Perry, Sapna SarupriaThe formulation of biologics for increased shelf life stability is a complex task that depends on the chemical composition of both the active ingredient and any excipients in solution.To cite this article before page […]Jonathan W. P. Zajac
- Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks March 4, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00203B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Rodrigo P. Ferreira, Rui Ding, Fengxue Zhang, Haihui Pu, Claire Donnat, Yuxin Chen, Junhong ChenImproving the sensitive and selective detection of analytes in a variety of applications requires accelerating the rational design […]Rodrigo P. Ferreira
- Investigating structural biophysical features for antigen-binding fragment crystallization via machine learning March 4, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D4ME00187G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Krishna Gopal Chattaraj, Joana Ferreira, Allan S. Myerson, Bernhardt L. TroutCrystal-site and non-crystal-site residues in crystal interfaces are classified using machine learning and in silico modeling to identify key structural physicochemical features […]Krishna Gopal Chattaraj
- Nanostructured liquid-crystalline ion conductors based on linear carbonate moieties: effects of oligooxyethylene and alkylene spacers on self-assembled properties and ionic conductivities January 6, 2025Mol. Syst. Des. Eng., 2025, 10,184-193DOI: 10.1039/D4ME00176A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Junya Uchida, Shingo Takegawa, Soshi Ito, Shunsuke Sato, Go Watanabe, Takashi KatoIon-conductive 2D nanostructured liquid crystals containing linear carbonate moieties are developed. The complexes of these materials with lithium salts may have potential […]Junya Uchida
- Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT January 1, 2025Mol. Syst. Des. Eng., 2025, 10,219-227DOI: 10.1039/D4ME00127C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Fabian Mayer, Benedikt Buhk, Johannes Schilling, Philipp Rehner, Joachim Gross, André BardowIntegrating a thermodynamic model for solid–fluid interactions into a process model to screen nanoporous materials for carbon capture.The content of this RSS […]Fabian Mayer
- PepMNet: a hybrid deep learning model for predicting peptide properties using hierarchical graph representations December 11, 2024Mol. Syst. Des. Eng., 2025, 10,205-218DOI: 10.1039/D4ME00172A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Daniel Garzon Otero, Omid Akbari, Camille BilodeauPeptides are a powerful class of molecules that can be applied to a range of problems including biomaterials development and drug design.The content of this RSS Feed […]Daniel Garzon Otero
- Understanding stable adsorption states in flexible soft porous coordination polymers through free energy profiles December 11, 2024Mol. Syst. Des. Eng., 2025, 10,194-204DOI: 10.1039/D4ME00154K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.James E. Carpenter, Jean Galliano Vega Díaz, Johnathan Robinson, Yamil J. ColónSoft porous coordination polymers show metastable states in volume while varying loading. The flexibility of the linkers affects the resulting configurations.The content […]James E. Carpenter
- Investigating the design of macromolecular-based inks for two-photon 3D laser printing December 10, 2024Mol. Syst. Des. Eng., 2025, 10,176-183DOI: 10.1039/D4ME00160E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Samantha O. Catt, Clara Vazquez-Martel, Eva BlascoThe relationship between the design of macromolecular inks and material properties of two-photon 3D laser printed structures is investigated.The content of this RSS Feed (c) The Royal […]Samantha O. Catt
- Stable n-type organic small-molecule conductor enabled by chemically doped ternary components March 20, 2025
