Discovering life’s directed metabolic (sub)paths to interpret human biochemical markers using the DSMN tool

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Digital Discovery, 2023, Accepted Manuscript
DOI: 10.1039/D3DD00069A, Paper
Open Access Open Access
Creative Commons Licence  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Denise Slenter, Martina Kutmon, Chris T. Evelo, Egon Willighagen
Metabolomics data analysis for phenotype identification commonly reveals only a small set of biochemical markers, often containing overlapping metabolites for individual phenotypes. Differentiation between distinctive sample groups requires understanding the...
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Domain-specific ChatBots for Science using Embeddings

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Digital Discovery, 2023, Accepted Manuscript
DOI: 10.1039/D3DD00112A, Paper
Open Access Open Access
Kevin G. Yager
Large language models (LLMs) have emerged as powerful machine-learning systems capable of handling a myriad of tasks. Tuned versions of these systems have been turned into chatbots that can respond...
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Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods

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Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00123G, Paper
Open Access Open Access
Hassan Harb, Sarah N. Elliott, Logan Ward, Ian T. Foster, Stephen J. Klippenstein, Larry A. Curtiss, Rajeev Surendran Assary
We present a comprehensive, in silico-based discovery approach to identifying novel liquid organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum chemical calculations.
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Atomic Fragment Approximation from Tensor Network

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Digital Discovery, 2023, Accepted Manuscript
DOI: 10.1039/D3DD00130J, Communication
Open Access Open Access
Haoxiang Lin, Xi Zhu
We propose the Atomic-Fragment Approximation (AFA), which uses the Tensor Network (TN) as a platform to estimates the molecular properties through "adding up" fragments properties. The AFA framework employs graph...
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Electronic structure contributions to O–O bond cleavage reactions for MnIII-alkylperoxo complexes

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Dalton Trans., 2023, 52,13878-13894
DOI: 10.1039/D3DT01672B, Paper
Samuel A. Brunclik, Adedamola A. Opalade, Timothy A. Jackson
Through the use of density functional theory calculations and comparisons with published experimental data, the differences in the decay pathways of the MnIII-alkylperoxo complexes [MnIII(OOtBu)(6Medpaq)]+ and [MnIII(OOtBu)(N4S)]+ are rationalized.
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Growth of submillimeter SrTaO2N single crystals by an NH3-assisted SrCl2 flux method

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Dalton Trans., 2023, 52,13895-13905
DOI: 10.1039/D3DT01383A, Paper
Ginji Harada, Ryosuke Sinmyo, Shuhou Maitani, Tomoaki Watanabe, Mirabbos Hojamberdiev, Kitaru Suzuki, Hajime Wagata
Cuboid SrTaO2N single crystals with an edge length of 300 μm were grown by an NH3-assisted SrCl2 flux method through evaporation of the flux.
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Room-temperature chemiresistive ammonia sensors based on 2D MXenes and their hybrids: recent developments and future prospects

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Dalton Trans., 2023, 52,13831-13851
DOI: 10.1039/D3DT02401F, Perspective
Sayali Atkare, Som Datta Kaushik, Shweta Jagtap, Chandra Sekhar Rout
This article offers a thorough overview of current advancements, potential applications and future improvement approaches for room-temperature ammonia sensors based on 2D MXene-based gas sensing technology.
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Photochemical and gas adsorption studies of Keggin polyoxometalate functionalized porous melamine terephthaldehyde material

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Dalton Trans., 2023, 52,13962-13970
DOI: 10.1039/D3DT02294C, Paper
Anjali Tripathi, Sabbani Supriya
Protonated melamine terephthaldehyde-Keggin POM composites exhibit photochromism in solid state. The composites are characterised by IR, PXRD, DRS, ICP and EPR- techniques. Physisorption of all three composite materials are analyzed using H2, N2 and CO2 gases.
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Novel design of dual-action Pt(IV) anticancer pro-drugs based on cisplatin and derivatives of the tyrosine kinase inhibitors imatinib and nilotinib

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Dalton Trans., 2023, 52,14110-14122
DOI: 10.1039/D3DT02030D, Paper
Open Access Open Access
Creative Commons Licence  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Darren Fergal Beirne, Barbara Farkaš, Chiara Donati, Valentina Gandin, Isabel Rozas, Trinidad Velasco-Torrijos, Diego Montagner
A novel strategy for the development of Pt(IV) cisplatin-based prodrugs with tyrosine kinase inhibitors (TKi's) containing a detailed theoretical approach, synthesis, chemical characterization and preliminary results as anticancer agents and TKi's
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Theoretical study of the formation of metal–oxo species of the first transition series with the ligand 14-TMC: driving factors of the “Oxo Wall”

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Dalton Trans., 2023, 52,14160-14169
DOI: 10.1039/D3DT02109B, Paper
Monika, Manjeet Kumar, Somi, Arup Sarkar, Manoj Kumar Gupta, Azaj Ansari
This work is based on the formation of high-valence metal–oxo species from the metal hydroperoxo species of the 3d series with two different ligand architectures. Our electronic structures and energy barriers support the concept of the “Oxo Wall”.
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