RSC – Mol. Syst. Des. Eng. latest articles- Supramolecular charge transfer adducts of rare earth 3,5-dinitrobenzoates and diaminodurene: a new approach to increasing spin density in lanthanide complexes Tháng Mười Một 15, 2024Mol. Syst. Des. Eng., 2024, Accepted ManuscriptDOI: 10.1039/D4ME00124A, PaperPavel Sergeevich Koroteev, Andrey Ilyukhin, Vadim Minin, Zhanna Dobrohotova, Natalia N. Breslavskaya, Elena N. Timokhina, Elena Ugolkova, Amgalanbaatar Baldansuren, Floriana Tuna, N. N. EfimovSeven isostructural supramolecular adducts, namely [Ln2(O2CC6H3(NO2)2)6(DMSO)4]·4(1,4-(H2N)2C6Me4) (Ln = Sm (1), Gd(2), Tb(3), Dy(4), Ho(5), Er(6), Y(7)) were synthesized by reacting LnCl3·6H2O with potassium 3,5-dinitrobenzoate […]Pavel Sergeevich Koroteev
- Dual-labelled polymeric micelles for singlet oxygen reporting in biological systems Tháng Mười Một 13, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00105B, Communication Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yasuhiro Nakagawa, Hayato Laurence Mizuno, Yuta Ushimaru, Jumpei Norimatsu, Kazunori Igarashi, Keita Masuda, Madoka Takai, Yasutaka Anraku, Horacio CabralDually-labelled polymeric micelles allowed tracing both the probe location and the levels of singlet […]Yasuhiro Nakagawa
- Unveiling the influence of oxidation state and heavy atom effects in chalcogen group on boron centered D(X)BNA core: a computational study on RTP versus TADF Tháng Mười Một 7, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00131A, PaperRamalingam Mahaan, Murugesan Panneerselvam, Luciano T. Costa, Aruljothy John BoscoThe effects of heavy atoms and oxidation states in chalcogen groups on D(X)BNA cores, combined with substitutions of weak and strong donors, led to the identification of potential TADF and RTP molecules among the 14 molecules.To cite this […]Ramalingam Mahaan
- DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach Tháng Mười Một 2, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00118D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yash Chainani, Zhuofu Ni, Kevin M. Shebek, Linda J. Broadbelt, Keith E. J. TyoWe outline a method for synthetically generating negative data by considering alternative reaction centers on small-molecule substrates that are […]Yash Chainani
- Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air Tháng Mười Một 1, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00134F, PaperHemant Mittal, Ali Al Alili, Saeed M. Alhassan, Naved I. Malek, Md. Didarul IslamA xanthan gum-acrylamide desiccant with interconnected capillary channels was prepared and showed 1.38 g g−1 water adsorption at 90% RH and 25 °C, retaining 70% capacity over 20 cycles, proving its effectiveness as a […]Hemant Mittal
- Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies Tháng Mười 31, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00153B, PaperKireeti Akkunuri, Xiangyu Zhang, Thi VoThe interplay between directional patchy attraction and shape-driven entropic forces sculpts the spatial and orientational orderings between anisotropic building blocks, giving rise to symmetry breaking of pre-programmed interactions between particles.To cite this article before page numbers are assigned, use the DOI form […]Kireeti Akkunuri
- Wireframe DNA origami nanostructure with the controlled opening of edges Tháng Mười 20, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00144C, PaperMaryam Mogheiseh, Reza Hasanzadeh GhasemiDesign and simulation of wireframe DNA origami nanostructures with fast and controlled opening capability using modified DAEDALUS code.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 […]Maryam Mogheiseh
- Dual responsive fluorescence switching of organohydrogel towards base/acid Tháng Mười 10, 2024Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00067F, CommunicationManish Kumar Dixit, Moupia Mukherjee, Bharat Kumar Sahu, Abul Kalam, Mrigendra DubeyHerein, we report a dual acid/base responsive fluorescent and simultaneous reversible phase transformative organohydrogel (OHG).To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Manish Kumar Dixit
- Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels Tháng Chín 2, 2024Mol. Syst. Des. Eng., 2024, 9,1107-1115DOI: 10.1039/D4ME00112E, PaperYongbaek Kim, Hiroto Isobe, Keishi Nishio, Kazuki MuraiBiomineralization has garnered attention not only for its fundamental role in understanding the mechanisms of biomineral formation but also as a method for fabricating next-generation functional materials.The content of this RSS Feed (c) The Royal Society of ChemistryYongbaek Kim
- Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties Tháng Tám 31, 2024Mol. Syst. Des. Eng., 2024, 9,1167-1178DOI: 10.1039/D4ME00114A, PaperJunlong Yao, Zongqiang Fu, Huan Yang, Lin Gao, Xueliang Jiang, Wei Nie, Zhengguang Sun, Haolan Lu, Meiyun Lin, Jinglou XuThe two modified fillers effectively improved the self-healing efficiency, dielectric properties and thermal conductivity of the supramolecular composites by forming a synergistic effect of amide bonds.The content of this […]Junlong Yao
- Self-supervised graph neural networks for polymer property prediction Tháng Tám 28, 2024Mol. Syst. Des. Eng., 2024, 9,1130-1143DOI: 10.1039/D4ME00088A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Qinghe Gao, Tammo Dukker, Artur M. Schweidtmann, Jana M. WeberSelf-supervised learning for polymer property prediction in scarce data domains.The content of this RSS Feed (c) The Royal Society of ChemistryQinghe Gao
- Computational-assisted molecular design, synthesis and application of benzobisthiadiazole-based near-infrared dye in electrowetting displays Tháng Tám 21, 2024Mol. Syst. Des. Eng., 2024, 9,1144-1154DOI: 10.1039/D4ME00115J, PaperJunheng Chen, Haoteng Lin, Xintong Wang, Dinggui He, Baoyi Luo, Yuanyuan Guo, Wangqiao Chen, Guofu ZhouComputational-assisted molecular design of benzobisthiadiazole-based donor–acceptor–donor type near-infrared dyes, their synthesis and application as colored inks in electrowetting displays.The content of this RSS Feed (c) The Royal Society of ChemistryJunheng Chen
- Design strategy and molecular level understanding: hole transport materials with suitable transition dipole orientation for OLEDs Tháng Tám 21, 2024Mol. Syst. Des. Eng., 2024, 9,1116-1129DOI: 10.1039/D3ME00127J, PaperKrishan Kumar, Sunil Kumar, Anirban Karmakar, Dipanshu Sharma, Feng-Rong Chen, Mangey Ram Nagar, Jwo-Huei Jou, Subrata Banik, Subrata GhoshA combined experimental and theoretical study on a group of phenothiazine-substituted pyridine is reported.The content of this RSS Feed (c) The Royal Society of ChemistryKrishan Kumar
- Crafting porous nanoscaled architecture as a potential frontier for drug delivery Tháng Tám 21, 2024Mol. Syst. Des. Eng., 2024, 9,1085-1106DOI: 10.1039/D4ME00098F, Review ArticleKoyeli Girigoswami, Pragya Pallavi, Agnishwar GirigoswamiPorous nanostructures exhibit remarkable nanoplatforms for payload delivery to diseased cells with high loading capacity, favorable release profiles, improved hemocompatibility, biocompatibility, and safe clearance after biodegradation.The content of this RSS Feed (c) The Royal Society of ChemistryKoyeli Girigoswami
- In silico investigation of the interaction between α-synuclein aggregates and organic supramolecular assemblies Tháng Tám 18, 2024Mol. Syst. Des. Eng., 2024, 9,1155-1166DOI: 10.1039/D4ME00071D, PaperLaura Le Bras, Yves L. Dory, Benoît ChampagneAn α-synuclein aggregate with the PreNAC and NACore areas, responsible for the aggregation, highlighted.The content of this RSS Feed (c) The Royal Society of ChemistryLaura Le Bras
- Supramolecular charge transfer adducts of rare earth 3,5-dinitrobenzoates and diaminodurene: a new approach to increasing spin density in lanthanide complexes Tháng Mười Một 15, 2024
