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66b50a2c01103d79c53fed30 | 10.26434/chemrxiv-2024-0g4sz | A multi-robot-multi-task scheduling system for autonomous chemistry laboratories | We present a multi-robot-multi-task scheduling system designed for autonomous chemistry laboratories to enhance the efficiency of executing complex chemical experiments. Building on the herein formulated and developed scheduling algorithms and employing a constraint programming approach, the scheduling system optimizes... | Junyi Zhou; Man Luo; Linjiang Chen; Qing Zhu; Shan Jiang; Fei Zhang; Weiwei Shang; Jun Jiang | Theoretical and Computational Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-08-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66b50a2c01103d79c53fed30/original/a-multi-robot-multi-task-scheduling-system-for-autonomous-chemistry-laboratories.pdf |
65b91d119138d231610e4867 | 10.26434/chemrxiv-2023-09mdd-v2 | Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation | Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, has shown great potential to ameliorate FLP catalysis by circumventing som... | Shubhajit Das; Ruben Laplaza; J. Terence Blaskovits; Clémence Corminboeuf | Theoretical and Computational Chemistry; Catalysis; Computational Chemistry and Modeling; Theory - Computational | CC BY NC ND 4.0 | CHEMRXIV | 2024-01-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65b91d119138d231610e4867/original/engineering-frustrated-lewis-pair-active-sites-in-porous-organic-scaffolds-for-catalytic-co2-hydrogenation.pdf |
6367c3b4ecdad5b292fd2f94 | 10.26434/chemrxiv-2022-kspbc | Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases | [FeFe] hydrogenases are highly efficient metalloenyzmes for hydrogen conversion. Their active site cofactor (the H-cluster) is composed of a canonical [4Fe-4S] cluster ([4Fe-4S]H) linked to a unique organometallic di-iron subcluster ([2Fe]H). In [2Fe]H the two Fe ions are coordinated by a bridging 2-azapropane-1,3-dith... | Maria Alessandra Martini; Konstantin Bikbaev; Yunjie Pang; Christian Lorent; Charlotte Wiemann; Nina Breuer; Ingo Zebger; Serena DeBeer; Ingrid Span; Ragnar Bjornsson; James A. Birrell; Patricia Rodriguez Macia | Biological and Medicinal Chemistry; Inorganic Chemistry; Catalysis; Bioinorganic Chemistry; Spectroscopy (Inorg.); Biocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2022-11-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6367c3b4ecdad5b292fd2f94/original/binding-of-exogenous-cyanide-reveals-new-active-site-states-in-fe-fe-hydrogenases.pdf |
60c75069bb8c1a7c083dbafb | 10.26434/chemrxiv.13038236.v1 | Anticancer Mechanism of Withania Somnifera and Its Bioactive Compounds : A Short Review Along with Computational Molecular Docking Study | <p>Withania somnifera, known as Aswogondha in Bangladesh and some part
of India, is a shrub of Solanceae family. Parts of this plant is used as
alternative medicine in this region to cure diseases from bronchitis to
insomnia. Although such use of the plant is not supported by clinical
research, recent studies have... | Mita Shikder; Tasnin Al Hasib; Md. Lutful Kabir | Drug Discovery and Drug Delivery Systems; Plant Biology | CC BY NC ND 4.0 | CHEMRXIV | 2020-10-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75069bb8c1a7c083dbafb/original/anticancer-mechanism-of-withania-somnifera-and-its-bioactive-compounds-a-short-review-along-with-computational-molecular-docking-study.pdf |
61727d7d4c04e877c18bee11 | 10.26434/chemrxiv-2021-9xwlh | Sustainable polyesters via direct functionalization of lignocellulosic sugars | The development of sustainable plastics from abundant renewable feedstocks has been limited by the complexity and efficiency of their production as well as their lack of competitive material properties. Here, we demonstrate the direct transformation of the hemicellulosic fraction of non-edible biomass into a diester pl... | Lorenz Manker; Graham Dick; Adrien Demongeot; Maxime Hédou; Christèle Rayroud; Thibault Rambert; Marie Jones; Irina Sulaeva; Yves Leterrier; Antje Potthast; Francois Maréchal; Véronique Michaud; Harm-Anton Klok; Jeremy Luterbacher | Polymer Science; Chemical Engineering and Industrial Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2021-10-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61727d7d4c04e877c18bee11/original/sustainable-polyesters-via-direct-functionalization-of-lignocellulosic-sugars.pdf |
635c30942e0c6371e44076e5 | 10.26434/chemrxiv-2022-01jhn | The hydrothiolation of TIPS-CΞC-SF5 – Charting the chemical space of beta-SF5 vinyl sulfides | The pentafluorosulfanyl group is suggested to be a promising candidate adding to the toolbox of emerging fluorinated motifs. While the synthesis of non-aromatic SF5 bulding blocks generally requires on-site fluorination or pentafluorosulfanylation steps employing toxic and/or gaseous reagents, downstream processing of ... | Hannes Kucher; Jonas Oliver Wenzel; David Rombach | Organic Chemistry; Organic Compounds and Functional Groups; Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2022-11-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/635c30942e0c6371e44076e5/original/the-hydrothiolation-of-tips-c-c-sf5-charting-the-chemical-space-of-beta-sf5-vinyl-sulfides.pdf |
632ada48fee74e1c4244a730 | 10.26434/chemrxiv-2022-l8rf6 | Fate and Reactivity of Peroxides formed over BiVO4 Anodes in Bicarbonate Electrolytes | For the electrochemical and photoelectrochemical synthesis of hydrogen peroxide, aqueous bicarbonate electrolytes have been reported with much higher efficiency compared to other alternatives. It was proposed that this is due to efficient oxidation of the bicarbonate to peroxymonocarbonate (PMC) with subsequently hydro... | Tobias Schanz; Bastien O. Burek; Jonathan Z. Bloh | Physical Chemistry; Inorganic Chemistry; Analytical Chemistry; Analytical Chemistry - General; Electrochemistry | CC BY NC ND 4.0 | CHEMRXIV | 2022-09-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/632ada48fee74e1c4244a730/original/fate-and-reactivity-of-peroxides-formed-over-bi-vo4-anodes-in-bicarbonate-electrolytes.pdf |
60c74da94c8919a91cad3843 | 10.26434/chemrxiv.12052512.v11 | Tripartite combination of potential pandemic mitigation agents: Vitamin D, Quercetin, and Estradiol manifest properties of candidate medicinal agents for mitigation of the severity of pandemic COVID-19 defined by genomics-guided tracing of SARS-CoV-2 targets in human cells. | <p>
</p><p>
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</p><p>
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</p><p>
</p><p>
</p><p>Genes
required for SARS-CoV-2 entry into human cells, <i>ACE2</i> and <i>FURIN</i>, were
employed as baits to build genomics-guided molecular maps of up-stream
regulatory elements, their expression and functions in human body, ... | Gennadi Glinsky | Biochemistry; Bioinformatics and Computational Biology; Cell and Molecular Biology; Chemical Biology; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2020-05-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74da94c8919a91cad3843/original/tripartite-combination-of-potential-pandemic-mitigation-agents-vitamin-d-quercetin-and-estradiol-manifest-properties-of-candidate-medicinal-agents-for-mitigation-of-the-severity-of-pandemic-covid-19-defined-by-ge... |
66077722e9ebbb4db9f56ce0 | 10.26434/chemrxiv-2023-4tshv-v2 | Cavity Controlled Upconversion in CdSe
Nanoplatelet Polaritons | Strong coupling between electronic transitions of matter and confined electromagnetic fields inside an optical cavity creates hybrid, light-matter states known as polaritons. Polaritons provide a versatile platform for investigating quantum electrodynamics effects in chemical systems, such as polariton-altered chemical... | Mitesh Amin; Eric R Koessler ; Ovishek Morshed; Farwa Awan; Nicole MB Cogan; Robert Collison; Trevor Tumiel; William Girten; Christopher S Leiter ; A. Nickolas Vamivakas ; Pengfei Huo; Todd D Krauss | Theoretical and Computational Chemistry; Physical Chemistry; Nanoscience; Nanostructured Materials - Nanoscience; Quasiparticles and Excitations; Spectroscopy (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2024-04-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66077722e9ebbb4db9f56ce0/original/cavity-controlled-upconversion-in-cd-se-nanoplatelet-polaritons.pdf |
62e785385be041833da47763 | 10.26434/chemrxiv-2022-m1r64-v2 | Charged small molecule binding to membranes in MD simulations evaluated against NMR experiments | Interactions of charged molecules with biomembranes regulate many of their biological activities, but their binding affinities to lipid bilayers are difficult to measure experimentally and model theoretically. Classical molecular dynamics (MD) simulations have the potential to capture the complex interactions determini... | Ricky Nencini; Samuli Ollila | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Biophysical Chemistry | CC BY 4.0 | CHEMRXIV | 2022-08-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62e785385be041833da47763/original/charged-small-molecule-binding-to-membranes-in-md-simulations-evaluated-against-nmr-experiments.pdf |
6331fc48cf38292610b34284 | 10.26434/chemrxiv-2022-b97x0-v2 | OpenPCA and Raman mapping to decipher complex spectral datasets from multi-component samples: application to cannabis trichomes | The development of analytical techniques that decode chemical information in complex biochemical samples to discriminate different structural components may open the way for several new findings. In this study, principal component analysis (PCA) is carried out using an ad hoc Matlab coding that provides a transparent ... | Janani Balasubramanian; Elisa Crocioni; Mattia Frattini; Scott Hill; Darryen Sands; Chiara Zanchi; Matteo Tommasini; Nisha Rani Agarwal | Analytical Chemistry; Spectroscopy (Anal. Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2022-09-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6331fc48cf38292610b34284/original/open-pca-and-raman-mapping-to-decipher-complex-spectral-datasets-from-multi-component-samples-application-to-cannabis-trichomes.pdf |
60c74002ee301c4de9c789d0 | 10.26434/chemrxiv.7384868.v2 | Electronic Spectroscopy of Isolated DNA Polyanions | In solution, UV-vis spectroscopy is often used to investigate structural changes in biomolecules (i.e., nucleic acids), owing to changes in the environment of their chromophores (i.e., the nucleobases). Here we address whether action spectroscopy could achieve the same for gas-phase ions, while taking the advantage of ... | Steven Daly; Massimiliano Porrini; Frédéric Rosu; Valerie Gabelica | Mass Spectrometry; Biophysical Chemistry; Photochemistry (Physical Chem.); Spectroscopy (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2018-12-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74002ee301c4de9c789d0/original/electronic-spectroscopy-of-isolated-dna-polyanions.pdf |
61551803d1fc335b7cf8fd45 | 10.26434/chemrxiv-2021-nlwvs | MegaSyn: Integrating Generative Molecule Design, Automated Analog Designer and Synthetic Viability Prediction | Drug discovery is a multi-stage process, often beginning with the identification of active molecules from a high-throughput screen or machine learning model. Once structure activity relationship trends become well established, identifying new analogs with better properties is important. Synthesizing these new compounds... | Fabio Urbina; Christopher Lowden; Christopher Culberson; Sean Ekins | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Machine Learning; Artificial Intelligence; Chemoinformatics - Computational Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2021-09-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61551803d1fc335b7cf8fd45/original/mega-syn-integrating-generative-molecule-design-automated-analog-designer-and-synthetic-viability-prediction.pdf |
6788f15d81d2151a0262bb43 | 10.26434/chemrxiv-2025-qblz5-v2 | Mechanically and photoelectrochemically stable WO3 | BiVO4 | NiFeOOH photoanodes synthesised by a scalable chemical vapour deposition method
| The development of scalable, stable and high performance photoelectrodes remains the major bottleneck in up-scaling photoelectrochemical (PEC) water splitting systems. A photoanode structure of particular promise is WO3 | BiVO4, where the formation of staggered heterojunction between nanostructured WO3 and a thin layer... | George Creasey; Tristan McCallum; Guangrui Ai; Brian Tam; John Wilman Rodriguez Acosta; Alvia Mohammad Yousuf; Sarah Fearn; Andreas Kafizas; Anna Hankin | Catalysis; Energy; Photocatalysis; Energy Storage; Materials Chemistry | CC BY NC 4.0 | CHEMRXIV | 2025-01-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6788f15d81d2151a0262bb43/original/mechanically-and-photoelectrochemically-stable-wo3-bi-vo4-ni-fe-ooh-photoanodes-synthesised-by-a-scalable-chemical-vapour-deposition-method.pdf |
63b6cedd1699ca02e3e48190 | 10.26434/chemrxiv-2023-hd3r9 | Controllable Secondary through-Space Interaction and Clusteroluminescence of Multiaryl-Substituted Alkanes | Nonconjugated clusteroluminogens (CLgens) become increasingly important in photophysics and advanced bioelectronic applications. Most CLgens show ultraviolet emission, and it remains an enormous challenge to change the electronic structures of CLgens to improve their photophysical properties by precisely regulating the... | Zuping Xiong; Jianyu Zhang; Lei Wang; Yuan Xie; Yipu Wang; Zujin Zhao; Haoke Zhang; Jing Zhi Sun; Feihe Huang; Ben Zhong Tang | Theoretical and Computational Chemistry; Materials Science; Aggregates and Assemblies; Dyes and Chromophores; Optical Materials; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-01-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63b6cedd1699ca02e3e48190/original/controllable-secondary-through-space-interaction-and-clusteroluminescence-of-multiaryl-substituted-alkanes.pdf |
6616d7ec91aefa6ce146e2da | 10.26434/chemrxiv-2024-m8v9m | Employing Metadynamics to Predict the Membrane Partitioning of Carboxy-2H-Azirine Natural Products | Natural products have diverse chemical structures and biological activities which often serve as sources of new therapeutic agents. Those containing a carboxy-2H-azirine moiety are an exciting target for investigation due in part to the broad-spectrum antimicrobial activity these compounds have and the significant chem... | Clyde Daly; Leah Seebald; Emma Wolk | Theoretical and Computational Chemistry; Physical Chemistry; Biophysical Chemistry | CC BY NC 4.0 | CHEMRXIV | 2024-04-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6616d7ec91aefa6ce146e2da/original/employing-metadynamics-to-predict-the-membrane-partitioning-of-carboxy-2h-azirine-natural-products.pdf |
60c74605bb8c1a8e4d3da7df | 10.26434/chemrxiv.10321946.v1 | Reversible Oxidative-Addition and Reductive-Elimination of Thiophene from a Titanium Complex and Its Thermally-Induced Hydrodesulfurization Chemistry | <p>The masked Ti(II) synthon (<sup>Ket</sup>guan)(<i>η</i><sup>6</sup>-Im<sup>Dipp</sup>N)Ti (<b>1</b>) oxidatively adds across thiophene to give ring-opened (<sup>Ket</sup>guan)(Im<sup>Dipp</sup>N)Ti[<i>κ</i><sup>2</sup>-<i>S</i>(CH)<sub>3</sub><i>C</i>H] (<b>2</b>). Complex <b>2</b> is photosensitive, and upon ex... | Alejandra Gomez-Torres; J. Rolando Aguilar-Calderón; Carlos Saucedo; Aldo Jordan; Alejandro
J. Metta-Magaña; Balazs Pinter; Skye Fortier | Coordination Chemistry (Organomet.); Kinetics and Mechanism - Organometallic Reactions; Reaction (Organomet.); Small Molecule Activation (Organomet.); Theory - Organometallic; Transition Metal Complexes (Organomet.) | CC BY NC ND 4.0 | CHEMRXIV | 2019-11-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74605bb8c1a8e4d3da7df/original/reversible-oxidative-addition-and-reductive-elimination-of-thiophene-from-a-titanium-complex-and-its-thermally-induced-hydrodesulfurization-chemistry.pdf |
6440026b7be842788de8ab29 | 10.26434/chemrxiv-2023-096lm-v2 | Deciphering Complexity in Pd–Catalyzed Cross-Couplings | Understanding complex reaction systems and networks is critical in chemistry. While synthetic methods for the selective formation of products are highly sought after, oftentimes it is the full signature of a specific reaction, i.e. the complete profile of products/side-products, that informs mechanistic rationale and a... | George Clarke; Lyndsay Ledingham; James Firth; Christopher Horbaczewskyj; Richard Bourne; Joshua Bray; Poppy Martin; Rebecca Campbell; Alex Pagett; Duncan MacQuarrie; John Slattery; Jason Lynam; Adrian Whitwood; Jessica Milani; Sam Hart; Julie Wilson; Ian James Stewart Fairlamb | Organic Chemistry; Catalysis; Chemical Engineering and Industrial Chemistry | CC BY 4.0 | CHEMRXIV | 2023-04-19 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6440026b7be842788de8ab29/original/deciphering-complexity-in-pd-catalyzed-cross-couplings.pdf |
62a73908a784d12fca7d01e5 | 10.26434/chemrxiv-2022-0xhkn | Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives | The cyclodextrin (CD) and its derivatives as useful drug carriers and reservoirs are widely used in pharmaceutical and chemical industries. The CD-guest (drug) and more generally host-guest coordinations are often considered prototypical cases that are much simpler than biological systems. As a result, in computational... | Zhaoxi Sun; Lei Zheng; Kai Wang; Zhe Huai; Zhirong Liu | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Polymer Science; Cellulosic materials; Bioinformatics and Computational Biology; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2022-06-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62a73908a784d12fca7d01e5/original/primary-vs-secondary-directionalized-guest-coordination-in-cyclodextrin-derivatives.pdf |
67bc1de1fa469535b9a89f0e | 10.26434/chemrxiv-2025-bts3z-v2 | The Polytope Formalism for Constitutional Isomerism and Isomerisation | The principles of the Polytope Formalism as developed for stereoisomerism can also be applied to constitutional isomerism reflecting a deep connection between the two and thereby opening the way for describing all isomerism including nuclearspin isomerism. Further, the conceptual framework and methodology can accommoda... | Peter Canfield; Maxwell Crossley | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Physical and Chemical Processes; Structure | CC BY 4.0 | CHEMRXIV | 2025-02-25 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67bc1de1fa469535b9a89f0e/original/the-polytope-formalism-for-constitutional-isomerism-and-isomerisation.pdf |
60c745390f50dbbc973961fb | 10.26434/chemrxiv.9961787.v1 | Transformer-CNN: Fast and Reliable Tool for QSAR | We present SMILES-embeddings derived from internal encoder state of a Transformer model trained to canonize SMILES as a Seq2Seq problem. Using CharNN architecture upon
the embeddings results in a higher quality QSAR/QSPR models on diverse benchmark datasets
including regression and classification tasks. The proposed Tr... | Pavel Karpov; Guillaume Godin; Igor Tetko | Machine Learning; Chemoinformatics - Computational Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2019-10-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c745390f50dbbc973961fb/original/transformer-cnn-fast-and-reliable-tool-for-qsar.pdf |
64b09012b605c6803baa996f | 10.26434/chemrxiv-2023-78nb3 | A Study on the Efficient Separation of Oily Water Using Mullite Whiskers Membrane through Combined Filtration and Electrofiltration | Oily wastewaters pose significant environmental challenges, requiring effective treatment methods for sustainable development. This study investigates the potential of combining filtration, electrofiltration, and backwashing using a ceramic membrane for the treatment of oily water. A secondary mullite membrane is synth... | Masoumeh Naseri; Seyed Foad Mousavi; Mohammadreza Omidkhah | Chemical Engineering and Industrial Chemistry; Water Purification | CC BY NC ND 4.0 | CHEMRXIV | 2023-07-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64b09012b605c6803baa996f/original/a-study-on-the-efficient-separation-of-oily-water-using-mullite-whiskers-membrane-through-combined-filtration-and-electrofiltration.pdf |
636e417ebef5d44ffb5176d3 | 10.26434/chemrxiv-2022-rrs1r | Structural and mechanical properties of CrN thin films
deposited on Si substrate by using magnetron techniques
| Chromium Nitride thin films are known for their good mechanical properties. We present the characteristics of ultrathin Chromium Nitride films under 400 nm thickness deposited on silicon substrates by direct current and high-power impulse magnetron sputtering techniques. The methods of investigation of the CrN films we... | Denis E. Tranca; Arcadie Sobetkii; Radu Hristu; Stefan Anton; Eugeniu Vasile; Stefan G. Stanciu; Cosmin K. Banica; Efstathios Fiorentis; David Constantinescu; George A. Stanciu | Materials Science; Nanoscience; Coating Materials; Thin Films | CC BY 4.0 | CHEMRXIV | 2022-11-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/636e417ebef5d44ffb5176d3/original/structural-and-mechanical-properties-of-cr-n-thin-films-deposited-on-si-substrate-by-using-magnetron-techniques.pdf |
60c74f960f50db56d339741d | 10.26434/chemrxiv.12923558.v1 | Material Informatics with PoreBlazer v4.0 and CSD MOF Database | In
this article, we present an updated version of the PoreBlazer code, an open
access, open source Fortran 90 programme to calculate structural properties of
porous materials. The article describes the properties calculated by the code,
their physical meaning and their relationship to the properties that can be
measure... | Lev Sarkisov; Rocio Bueno-Perez; Mythili Sutharson; David Fairen-jimenez | Hybrid Organic-Inorganic Materials; Computational Chemistry and Modeling; Machine Learning; Chemoinformatics - Computational Chemistry; Physical and Chemical Properties; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2020-09-07 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74f960f50db56d339741d/original/material-informatics-with-pore-blazer-v4-0-and-csd-mof-database.pdf |
658ec226e9ebbb4db9fc48b8 | 10.26434/chemrxiv-2024-gz27t | Photoluminescent detection of lead dust in gunshot residue | Gunshot residue (GSR) analysis is essential for the forensic investigation of shooting incidents, but oftentimes still slow, cumbersome, and with limited spatial resolution. We here introduce a photoluminescent gunshot residue analysis (PL-Pb) for instant spatially resolved detection of GSR with high resolution. Lead d... | Arno van der Weijden; Kendra Adelberg; Lukas Helmbrecht; Arian van Asten; Willem Noorduin | Inorganic Chemistry; Analytical Chemistry; Environmental Analysis; Imaging; Sensors; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-01-02 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/658ec226e9ebbb4db9fc48b8/original/photoluminescent-detection-of-lead-dust-in-gunshot-residue.pdf |
644fb78480f4b75b536d4a6f | 10.26434/chemrxiv-2023-tldbh | High-Resolution Integrated Microfluidic Probe for Mass Spectrometry Imaging of Biological Tissues | Nanospray desorption electrospray ionization (nano-DESI) is an ambient ionization technique that enables molecular imaging of biological samples with high spatial resolution. We have recently developed an integrated microfluidic probe (iMFP) for nano-DESI mass spectrometry imaging (MSI) that significantly enhances the ... | Xiangtang Li; Hang Hu; Julia Laskin | Analytical Chemistry; Imaging; Mass Spectrometry | CC BY NC ND 4.0 | CHEMRXIV | 2023-05-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/644fb78480f4b75b536d4a6f/original/high-resolution-integrated-microfluidic-probe-for-mass-spectrometry-imaging-of-biological-tissues.pdf |
6695ecaf5101a2ffa87f3953 | 10.26434/chemrxiv-2024-plzrv | Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries | Electrolytes in many lithium ion batteries decompose at the low potentials near the anode. The decomposition products form a layer termed the solid electrolyte interphase (SEI). The composition and growth of the SEI layer significantly affect both the capacity fade and safety of lithium ion batteries. However, SEI form... | Matthew Johnson; David Farina Jr.; Lance Kavalsky; Judit Zador; Richard West; Venkatasubramanian Viswanathan; William Green | Theoretical and Computational Chemistry; Energy; Computational Chemistry and Modeling; Theory - Computational; Energy Storage; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-07-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6695ecaf5101a2ffa87f3953/original/automatic-generation-of-chemical-mechanisms-for-electrochemical-systems-solid-electrolyte-interphase-formation-in-lithium-batteries.pdf |
643d72c41d262d40eaa641c9 | 10.26434/chemrxiv-2023-bszcb | Inhibitors of the Elastase LasB for the treatment of Pseudomonas aeruginosa lung infections | Infections caused by the Gram-negative pathogen Pseudomonas aeruginosa are emerging worldwide as a major threat to human health. Conventional antibiotic monotherapy suffers from rapid resistance development, underlining urgent need for novel treatment concepts. Here, we report on a non-traditional approach to combat P.... | Jelena Konstantinovic; Andreas M. Kany; Alaa Alhayek; Ahmed S. Abdelsamie; Asfandyar Sikandar; Katrin Voos; Yiwen Yao; Anastasia Andreas; Roya Shafiei; Brigitta Loretz; Esther Schönauer; Robert Bals; Hans Brandstetter; Rolf W. Hartmann; Christian Ducho; Claus-Michael Lehr; Christoph Beisswenger; Rolf Müller; Katharina ... | Biological and Medicinal Chemistry; Organic Chemistry; Organic Synthesis and Reactions; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2023-04-24 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/643d72c41d262d40eaa641c9/original/inhibitors-of-the-elastase-las-b-for-the-treatment-of-pseudomonas-aeruginosa-lung-infections.pdf |
60c74c01bb8c1aa4d23db320 | 10.26434/chemrxiv.12408650.v1 | Targeting SARS-CoV-2 Main Protease by Teicoplanin: A Mechanistic Insight by in Silico Studies | <p>First
emerged in late December 2019, the outbreak of novel severe acute respiratory syndrome corona virus-2
(SARS-CoV-2) pandemic has instigated public-health
emergency around the globe. Although available
medications can only alleviate few symptoms like difficulty in breathing, the
world is craving to identify spec... | Faizul Azam | Bioinformatics and Computational Biology; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2020-06-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74c01bb8c1aa4d23db320/original/targeting-sars-co-v-2-main-protease-by-teicoplanin-a-mechanistic-insight-by-in-silico-studies.pdf |
67213da05a82cea2fa3de2f9 | 10.26434/chemrxiv-2024-ff160 | Bonded water is an integral component of dissolved organic matter in the ocean | Dissolved organic matter (DOM) in the ocean, as one of the largest pools of reduced carbon on Earth, plays an important role in the global carbon cycle, yet its chemical structure remains largely unknown. Here we show that high molecular weight DOM (HMW-DOM) contains approximately 10% bonded water (H2O) by weight. The ... | Kaijun Lu; Xiao You; Laodong Guo; Carlos Baiz; Zhanfei Liu | Organic Chemistry; Earth, Space, and Environmental Chemistry; Geochemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-11-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67213da05a82cea2fa3de2f9/original/bonded-water-is-an-integral-component-of-dissolved-organic-matter-in-the-ocean.pdf |
60c744e9337d6c1490e26ea0 | 10.26434/chemrxiv.7695224.v3 | Investigations of Thermally-Controlled Mechanochemical Milling Reactions | Mechanochemical milling
reactions gained a lot of attention lately as a green and highly efficient path
towards various relevant materials. The control over the fundamental reaction
parameters in milling procedure, such as temperature and pressure of the reactor,
is still in infancy and the vast majority of milling rea... | Nikola Cindro; Martina Tireli; Tomislav Mrla; Krunoslav Uzarevic | Organic Compounds and Functional Groups; Organic Synthesis and Reactions; Hybrid Organic-Inorganic Materials; Materials Processing; Coordination Chemistry (Inorg.); Solid State Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2021-05-07 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c744e9337d6c1490e26ea0/original/investigations-of-thermally-controlled-mechanochemical-milling-reactions.pdf |
60c73e574c89195c26ad1d97 | 10.26434/chemrxiv.6879671.v1 | Chemical Transformation of Fe, Air & Water to Ammonia: Variation of Reaction Rate with Temperature, Pressure, Alkalinity and Iron | The rate of ammonia production by the <u>chemical </u>oxidation of iron, N<sub>2</sub>(from air or as pure nitrogen) and water is studied as a function of (1) iron particle size, (2) iron concentration, (3) temperature, (4) pressureand (5) concentration of the alkaline reaction medium. The reaction meduium consists of ... | Ping Peng; Fang-Fang Li; Xinye Liu; Jiawen Ren; jessica stuart; Matthew Lefler; Marcus Johnson; Juan Vicini; Stuart Licht | Kinetics and Mechanism - Inorganic Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2018-07-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73e574c89195c26ad1d97/original/chemical-transformation-of-fe-air-water-to-ammonia-variation-of-reaction-rate-with-temperature-pressure-alkalinity-and-iron.pdf |
60c746a8bdbb8978daa38c43 | 10.26434/chemrxiv.11328128.v1 | A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules | <div><div><div><p>Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [J. Chem. Theory Comput. 14 (2018) 4360–4379], we present here highly-accurate vertical transition energies obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms: acetone, acrolein, benzene, butadi... | Pierre-Francois Loos; Filippo Lipparini; Martial Boggio-Pasqua; Anthony Scemama; Denis Jacquemin | Theory - Computational | CC BY NC ND 4.0 | CHEMRXIV | 2019-12-19 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c746a8bdbb8978daa38c43/original/a-mountaineering-strategy-to-excited-states-highly-accurate-energies-and-benchmarks-for-medium-size-molecules.pdf |
60c7592d702a9b67d018ce59 | 10.26434/chemrxiv.14668503.v1 | Solid-State NMR of Spin-9/2 Nuclei 115In and 209Bi in Functional Inorganic Complex Oxides | Indium and bismuth are technologically important elements, in particular as oxides for optoelectronic applications. <sup>115</sup>In and <sup>209</sup>Bi are both I = 9/2 nuclei with high natural abundances and moderately high frequencies but large nuclear electric quadrupole moments. Leveraging the quadrupolar interac... | Kent Griffith; Fenghua Ding; Steven Flynn | Solid State Chemistry; Spectroscopy (Inorg.); Computational Chemistry and Modeling; Materials Chemistry | CC BY 4.0 | CHEMRXIV | 2021-05-25 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7592d702a9b67d018ce59/original/solid-state-nmr-of-spin-9-2-nuclei-115in-and-209bi-in-functional-inorganic-complex-oxides.pdf |
635d971c2e0c630fa141b0e7 | 10.26434/chemrxiv-2022-fxx2d | Design and synthesis of orexin 1 receptor-selective agonists | Orexins are a family of neuropeptides that regulate various physiological events such as sleep/wakefulness as well as emotional and feeding behavior, and that act on two G-protein-coupled receptors, i.e., the orexin 1 (OX1R) and orexin 2 receptors (OX2R). Since the discovery that dysfunction of the orexin/OX2R system c... | Keita Iio; Kao Hashimoto; Yasuyuki Nagumo; Mao Amezawa; Taisei Hasegawa; Naoshi Yamamoto; Noriki Kutsumura; Katsuhiko Takeuchi; Yukiko Ishikawa; Masashi Yanagisawa; Hiroshi Nagase; Tsuyoshi Saitoh | Biological and Medicinal Chemistry; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2022-10-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/635d971c2e0c630fa141b0e7/original/design-and-synthesis-of-orexin-1-receptor-selective-agonists.pdf |
6648a1e291aefa6ce158afb3 | 10.26434/chemrxiv-2024-dh07n | Target-Directed Dynamic Combinatorial Chemistry Affords Binders of Mycobacterium Tuberculosis IspE | In the search for new antitubercular compounds, we leveraged target-directed dynamic combinatorial chemistry (tdDCC) as an efficient hit-identification method. In tdDCC, the target selects its own binders from a dynamic library generated in situ, reducing the number of compounds that require synthesis and evaluation. W... | Maria Braun-Cornejo; Camilla Ornago; Vidhisha Sonawane; Jörg Haupenthal; Andreas M. Kany; Eleonora Diamanti; Gwenaëlle Jézéquel; Norbert Reiling; Wulf Blankenfeldt; Peter Maas; Anna K. H. Hirsch | Biological and Medicinal Chemistry; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2024-05-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6648a1e291aefa6ce158afb3/original/target-directed-dynamic-combinatorial-chemistry-affords-binders-of-mycobacterium-tuberculosis-isp-e.pdf |
65267a6cbda59ceb9a55eded | 10.26434/chemrxiv-2023-mxg14 | Fuel Cells - An Overview of Their Green Value and Readiness Levels | With CO2, nitrous oxides, and methane emissions data across the African continent, this review paper quantitatively describes the health, environmental, and mortality (expressed as avoidable deaths in thousands per year) effects that the combustion of fossil fuels generates. As a solution, this research study goes furt... | Adedayo Adeyanju | Energy; Chemical Engineering and Industrial Chemistry; Energy Storage; Fuels - Energy Science; Fuel Cells | CC BY NC ND 4.0 | CHEMRXIV | 2023-10-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65267a6cbda59ceb9a55eded/original/fuel-cells-an-overview-of-their-green-value-and-readiness-levels.pdf |
63ef6a34fcfb27a31fef33f5 | 10.26434/chemrxiv-2023-fhnz9 | Microkinetic Modeling of the Methanol Electro-oxidation Reaction on Platinum | The development of electrocatalysts with high activity at low overpotentials for methanol electro-oxidation reaction is one of the challenges to overcome towards the wider applicability of this alcohol in energy conversion systems. Many works in the last decades have contributed with mechanistic studies on this reactio... | Enrique Paredes-Salazar; Alfredo Calderón-Cárdenas; Hamilton Varela | Physical Chemistry; Catalysis; Chemical Kinetics; Electrochemistry - Mechanisms, Theory & Study; Interfaces | CC BY NC ND 4.0 | CHEMRXIV | 2023-02-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63ef6a34fcfb27a31fef33f5/original/microkinetic-modeling-of-the-methanol-electro-oxidation-reaction-on-platinum.pdf |
6597d00b66c1381729c54ef9 | 10.26434/chemrxiv-2024-k6l9d | “Small is beautiful” – the significance of reliable determination of low- abundant therapeutic antibody glycovariants | Glycans associated with biopharmaceutical drugs play crucial roles in drug safety and efficacy, and therefore, their reliable detection and quantification is essential. Our study introduces a multi-level quantification approach for glycosylation analysis in monoclonal antibodies, focusing on minor abundant glycovariant... | Katharina Böttinger; Christof Regl; Veronika Schäpertöns; Erdmann Rapp; Therese Wohlschlager; Christian G. Huber | Analytical Chemistry; Mass Spectrometry; Separation Science | CC BY NC ND 4.0 | CHEMRXIV | 2024-01-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6597d00b66c1381729c54ef9/original/small-is-beautiful-the-significance-of-reliable-determination-of-low-abundant-therapeutic-antibody-glycovariants.pdf |
67696c7a81d2151a02aecc76 | 10.26434/chemrxiv-2025-vjjxw | Rapid photoluminescence “turn-on” sensing of tertiary amines and opioids via dual-emissive ground and excited charge-transfer states | The recognition and differentiation of organic amines are essential for applications in drug analysis, food spoilage, biomedical assays, and clinical diagnostics. Existing luminescence-based recognition methods for amines largely rely on fluorescence quenching. Here, we present a photoluminescence “turn-on” approach fo... | Aoyuan Cheng; Xuewen Gu; Chengze Yang; Mei Liu; Baicheng Zhang; Hongping Liu; Xiaoyu Chen; Airong Feng; Jun Jiang; Yi Luo; Pieter E. S. Smith; Wenhuan Huang; Guoqing Zhang | Physical Chemistry; Organic Chemistry; Photochemistry (Physical Chem.); Physical and Chemical Processes; Spectroscopy (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2025-01-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67696c7a81d2151a02aecc76/original/rapid-photoluminescence-turn-on-sensing-of-tertiary-amines-and-opioids-via-dual-emissive-ground-and-excited-charge-transfer-states.pdf |
60c74de9702a9b2b4c18b938 | 10.26434/chemrxiv.12673736.v1 | Structure of the Silica/Divalent Electrolyte Interface: Molecular Insight into Charge Inversion with Increasing pH | The molecular origin of overcharging at mineral oxide surfaces remains a cause of contention within the geochemistry, physics, and colloidal chemistry communities owing to competing “chemical” vs “physical” interpretations. Here, we combine vibrational sum frequency spectroscopy and streaming potential measurements to ... | Mokhtar Rashwan; Benjamin Rehl; Adrien Sthoer; Akemi Darlington; Md. Shafiul Azam; Hongbo Zeng; Qingxia Liu; Eric Tyrode; Julianne Gibbs | Interfaces; Optics; Physical and Chemical Processes; Spectroscopy (Physical Chem.); Surface | CC BY NC ND 4.0 | CHEMRXIV | 2020-07-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74de9702a9b2b4c18b938/original/structure-of-the-silica-divalent-electrolyte-interface-molecular-insight-into-charge-inversion-with-increasing-p-h.pdf |
60c73f9d469df4a152f42b05 | 10.26434/chemrxiv.7406618.v1 | Selective Inhibition of Histone Deacetylase 10: Hydrogen Bonding to the Gatekeeper Residue is Implicated | The discovery of isozyme-selective histone deacetylase (HDAC) inhibitors is critical for understanding the biological functions of individual HDACs and for validating HDACs as clinical drug targets. The isozyme HDAC10 contributes to chemotherapy resistance via inhibition of autophagic flux and has recently been describ... | Magalie Géraldy; Michael Morgen; Peter Sehr; Raphael R. Steimbach; Johannes Ridinger; Ina Oehme; Olaf Witt; Mauro S. Nogueira; Oliver Koch; Nikolas Gunkel; Aubry K. Miller; Mona Malz | Biochemistry; Cell and Molecular Biology; Chemical Biology; Drug Discovery and Drug Delivery Systems | CC BY NC 4.0 | CHEMRXIV | 2018-12-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73f9d469df4a152f42b05/original/selective-inhibition-of-histone-deacetylase-10-hydrogen-bonding-to-the-gatekeeper-residue-is-implicated.pdf |
627b47dc809e3262938b9c11 | 10.26434/chemrxiv-2022-z6shp |
Double-Lariat Caged Morpholino Oligonucleotides for Optical Gene Silencing | Caged morpholino oligonucleotides (cMOs) are synthetic tools that allow light-inducible gene silencing in live organisms. Previously reported cMOs have utilized hairpin, duplex, and cyclic structures, as well as caged nucleobases. While these optochemical technologies enable efficient optical gene silencing, they can h... | Sankha Pattanayak; Alexander Deiters; James Chen | Biological and Medicinal Chemistry; Organic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2022-05-11 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/627b47dc809e3262938b9c11/original/double-lariat-caged-morpholino-oligonucleotides-for-optical-gene-silencing.pdf |
662be3ef418a5379b0cf0b33 | 10.26434/chemrxiv-2024-sp7m4 | Transpersulfidation or H2S Release? Understanding the Landscape of Persulfide Chemical Biology | Persulfides (RSSH) are biologically important reactive sulfur species that are endogenously produced, protect key cysteine residues from irreversible oxidation, and are important intermediates during different enzymatic processes. Although persul-fides are stronger nucleophiles than their thiol counterparts, persulfide... | Kaylin Fosnacht; Jyoti Sharma; Pier Alexandre Champagne; Michael Pluth | Biological and Medicinal Chemistry; Inorganic Chemistry; Bioinorganic Chemistry; Small Molecule Activation (Inorg.); Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2024-04-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/662be3ef418a5379b0cf0b33/original/transpersulfidation-or-h2s-release-understanding-the-landscape-of-persulfide-chemical-biology.pdf |
60eb132b8a469b4d4e79742f | 10.26434/chemrxiv-2021-tszk1 | Bimodal Evans−Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)--H Bonds
to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study | The applicability of the Evans-Polanyi (EP) relationship to HAT reactions from C(sp3)-H bonds to the cumyloxyl radical (CumO) has been investigated. A consistent set of rate
constants kH, for HAT from the C-H bonds of 56 substrates to CumO, spanning a range of more than four orders of magnitude, has been measured und... | Michela Salamone; Marco Galeotti; Eduardo Romero-Montalvo; Jeffrey van Santen; Benjamin Groff; James Mayer; Gino DiLabio; Massimo Bietti | Theoretical and Computational Chemistry; Physical Chemistry; Organic Chemistry; Physical Organic Chemistry; Chemical Kinetics; Solution Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2021-07-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60eb132b8a469b4d4e79742f/original/bimodal-evans-polanyi-relationships-in-hydrogen-atom-transfer-from-c-sp3-h-bonds-to-the-cumyloxyl-radical-a-combined-time-resolved-kinetic-and-computational-study.pdf |
66fac9ddcec5d6c142b0b069 | 10.26434/chemrxiv-2024-03pqd | Recent developments in modeling the electric double layer with density functional theory | Improving our fundamental understanding of charge transfer processes at the electrified double layer currently relies heavily on density functional theory (DFT) simulations, as many in situ and operando spectroscopic methods are hindered by the aqueous electrolyte. However, modeling charged states with semi-local DFT f... | Mikael Maraschin; Mahsa Askari; Veena Chauhan; Luis Feistel; Samuel Olusegun; Jessica Ortega-Ramos; Joseph Gauthier | Theoretical and Computational Chemistry; Catalysis; Theory - Computational; Electrocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2024-10-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66fac9ddcec5d6c142b0b069/original/recent-developments-in-modeling-the-electric-double-layer-with-density-functional-theory.pdf |
65490c65a8b423585a102731 | 10.26434/chemrxiv-2023-rtsmv | Continuous Gas-to-Liquid Conversion for Carbon-Efficient Electroreduction of CO2 | Addressing climate change necessitates scalable Carbon Capture, Utilization, and Storage (CCUS) technologies including the efficient electrochemical CO2 reduction process. This study unveils a novel CO2 electrolysis system optimized for continuous gas-to-liquid electroreduction of CO2. Unlike traditional single-pass sy... | Hao Shen; Chengao Zhou; Zimin He; Canhui Wang; Jinyi Zhang; Buwei Hou; Fei Xu; Yulin Liu; Chao Wang | Catalysis; Chemical Engineering and Industrial Chemistry; Reaction Engineering; Electrocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2023-11-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65490c65a8b423585a102731/original/continuous-gas-to-liquid-conversion-for-carbon-efficient-electroreduction-of-co2.pdf |
60c75617842e65b542db4458 | 10.26434/chemrxiv.14210963.v1 | Electrochemical Borylation of Carboxylic Acids | A simple electrochemically mediated method for the conversion of alkyl carboxylic acids to their borylated congeners is presented. This protocol features an undivided cell setup with inexpensive carbon-based electrodes and exhibits a broad substrate scope and scalability in both flow and batch reactors. The use of this... | Lisa M. Barton; Longrui Chen; Donna Blackmond; Phil Baran | Natural Products; Organic Synthesis and Reactions; Process Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2021-03-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75617842e65b542db4458/original/electrochemical-borylation-of-carboxylic-acids.pdf |
60c7458dee301cead1c7936d | 10.26434/chemrxiv.10059809.v1 | Ligand Redox Non-Innocence in [Coᴵᴵᴵ(TAML)]0/‒ Complexes Affects Nitrene Formation | The redox non-innocence of the TAML scaffold in cobalt-TAML (Tetra-Amido Macrocyclic Ligand) complexes has been under debate since 2006. In this work we demonstrate with a variety of spectroscopic measurements that the TAML backbone in the anionic complex <b>[Co<sup>III</sup>(TAML<sup>red</sup>)]<sup>-</sup></b> is tru... | Nicolaas P. van Leest; Martijn A. Tepaske; Jean-Pierre H. Oudsen; Bas Venderbosch; Niels R. Rietdijk; Maxime A. Siegler; Moniek Tromp; Jarl Ivar van der Vlugt; Bas de Bruin | Bond Activation; Catalysis; Coordination Chemistry (Organomet.); Ligands (Organomet.); Reaction (Organomet.); Spectroscopy (Organomet.); Theory - Organometallic; Transition Metal Complexes (Organomet.) | CC BY NC ND 4.0 | CHEMRXIV | 2019-10-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7458dee301cead1c7936d/original/ligand-redox-non-innocence-in-co-iii-taml-0-complexes-affects-nitrene-formation.pdf |
60f688a47bf0c96a135f894b | 10.26434/chemrxiv-2021-h1rb5 | [Fe15]: A Frustrated, Centred Tetrakis Hexahedron | The combination of two different FeIII salts in a solvothermal reaction with triethanolamine results in the formation of a high symmetry [FeIII15] cluster whose structure conforms to a centred, tetrakis hexahedron. | Daniel Cutler; Mukesh Singh; Gary Nichol; Marco Evangelisti; Juergen Schnack; Leroy Cronin; Euan Brechin | Inorganic Chemistry; Coordination Chemistry (Inorg.); Magnetism; Transition Metal Complexes (Inorg.) | CC BY 4.0 | CHEMRXIV | 2021-07-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60f688a47bf0c96a135f894b/original/fe15-a-frustrated-centred-tetrakis-hexahedron.pdf |
61821f4ff9f05bfd88eacb52 | 10.26434/chemrxiv-2021-2w0jx | Metal-Free Z-Selective Allylic C-H Nitrogenation, Oxygenation, and Carbonation of Alkenes by Thianthrenation | Selective functionalization of allylic C-H bonds into other chemical bonds with Z-selectivity are among the most straightforward and attractive, yet challenging transformations. Herein, a transition-metal-free protocol for direct allylic C-H nitrogenation, oxygenation, and carbonation of alkenes by thianthrenation was ... | Wei Shu; Ming-Shang Liu; Hai-Wu Du | Organic Chemistry; Organic Synthesis and Reactions; Stereochemistry | CC BY 4.0 | CHEMRXIV | 2021-11-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61821f4ff9f05bfd88eacb52/original/metal-free-z-selective-allylic-c-h-nitrogenation-oxygenation-and-carbonation-of-alkenes-by-thianthrenation.pdf |
67c5991ffa469535b9bd9354 | 10.26434/chemrxiv-2025-59f1j | Triplet state reactivity and long-lived room temperature phosphorescence of chalcones enabled by micelles | Cheap SDS micelles are used to facilitate long-lived room temperature phosphorescence and [2+2] photocycloadditions of chalcone by enabling excited-state aggregate formation. Within the micellar environment chalcone aggregation is promoted leading to stabilization of a planar geometry in the triplet state, resulting in... | Gianna Pölderl; Julian Kürschner; Fabio Rizzo; Line Dahl Næsborg | Organic Chemistry | CC BY 4.0 | CHEMRXIV | 2025-03-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67c5991ffa469535b9bd9354/original/triplet-state-reactivity-and-long-lived-room-temperature-phosphorescence-of-chalcones-enabled-by-micelles.pdf |
67c1652981d2151a02699a06 | 10.26434/chemrxiv-2025-8nzcj | Enhancing oxidative dehydrogenation of alcohols for clean hydrogen production fromTiO2-doped photocatalysts under LED irradiation | While hydrogen global demand goes on increasing, green and efficient production of on-demand hydrogen is still needed to compete with current systems based on the use of fossil fuels. Among recent technologies, photocatalytic hydrogen production is a promising alternative, whose scale-up remains limited owing to variou... | Oriane DELAUNAY; Audrey Denicourt-Nowicki; Alain ROUCOUX | Catalysis; Energy; Nanocatalysis - Reactions & Mechanisms; Photocatalysis; Fuels - Energy Science; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2025-03-04 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67c1652981d2151a02699a06/original/enhancing-oxidative-dehydrogenation-of-alcohols-for-clean-hydrogen-production-from-ti-o2-doped-photocatalysts-under-led-irradiation.pdf |
60c74785702a9b068118adcd | 10.26434/chemrxiv.11705415.v1 | A Biocompatible Fluorescent Probe for the Selective Detection of Amyloid Fibrils | The misfolding and aggregation of proteins leading to amyloid formation has been linked to numerous diseases, necessitating the development of tools to monitor the fibrillation process. Here we report an intramolecular charge transfer (ICT) dye, DMNDC, as an alternative to Thioflavin-T (ThT), most commonly used for mon... | Anirban Das; Tanoy Dutta; Laxmikant Gadhe; Apurba Koner; Ishu Saraogi | Analytical Chemistry - General; Biophysics; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2020-01-24 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74785702a9b068118adcd/original/a-biocompatible-fluorescent-probe-for-the-selective-detection-of-amyloid-fibrils.pdf |
651f5873bda59ceb9af360e4 | 10.26434/chemrxiv-2023-2m7jh | Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-principles Calculations and Experiments | The electrified aqueous/metal interface is critical in controlling the performance of energy conversion and storage devices, but an atomistic understanding of even basic interfacial electrochemical reactions challenges both experiment and computation. We report a combined simulation and experimental study of (reversibl... | Richard Kang; Yang Zhao; Diptarka Hait; Joseph Gauthier; Paul Kempler; Kira Thurman; Shannon Boettcher; Martin Head-Gordon | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Electrochemistry - Mechanisms, Theory & Study; Interfaces; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-10-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/651f5873bda59ceb9af360e4/original/understanding-ion-transfer-reactions-in-silver-corrosion-and-electrodeposition-from-first-principles-calculations-and-experiments.pdf |
653a07bbc573f893f11bb0a4 | 10.26434/chemrxiv-2023-3ds8h | Tryptophan Molecular Moiré Superlattices with Visible Fluorescence | Moiré superlattices of molecules may give birth to a new field of chemistry. For example, when crystalline nanoscale 2D sheets of a molecule are stacked with lattice planes twisted at low angles of each other, the interactions at the interfaces - that differs from the supramolecular interactions within the crystalline ... | Ujjala Dey; Arun Chattopadhyay | Physical Chemistry; Self-Assembly; Spectroscopy (Physical Chem.); Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-10-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/653a07bbc573f893f11bb0a4/original/tryptophan-molecular-moire-superlattices-with-visible-fluorescence.pdf |
63979235e6f9a198eb375bb5 | 10.26434/chemrxiv-2022-h010f | How to Quantify Electrons in Plasmonic Colloidal Metal Oxide Nanocrystals | Distinct from noble metal nanoparticles, doped metal oxide nanocrystals (NCs) exhibit localized surface plasmon resonance (LSPR) in the infrared region that can be tuned by changing the free electron concentration through both synthetic and post-synthetic doping. Redox reagents have commonly been used to post-synthetic... | Sofia Shubert-Zuleta; Bharat Tandon; Benjamin Roman; Xing Yee Gan; Delia Milliron | Nanoscience; Nanostructured Materials - Nanoscience; Plasmonic and Photonic Structures and Devices | CC BY NC ND 4.0 | CHEMRXIV | 2022-12-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63979235e6f9a198eb375bb5/original/how-to-quantify-electrons-in-plasmonic-colloidal-metal-oxide-nanocrystals.pdf |
637e290c94ff6071513cb018 | 10.26434/chemrxiv-2022-x0n2w | Highly Enantioselective Ni(0)-Catalyzed Cascade Reductive Syn-Arylative Cyclization for Five-membered Heterocyclics Bearing Chiral Quaternary Carbon Stereocenters of Tetrasubstituted Allylic Alcohols | Construction of chiral quaternary carbon stereocenters is a significant challenge of asymmetric synthesis. Catalytic synthesis of these structures with trisubstituted allylic alcohols is highly important. However, most of reported methodologies required precious transition-metal catalyst. Herein we reported the first h... | Guodu Liu; Wanjun Chen; Xin long Yan; Xu Guo; Rongrong Lv; Tao Zhang; Zhaozhou Li; Jian Yang; Shaofang Zhou | Theoretical and Computational Chemistry; Organic Chemistry; Catalysis; Stereochemistry; Theory - Computational; Homogeneous Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2022-11-24 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/637e290c94ff6071513cb018/original/highly-enantioselective-ni-0-catalyzed-cascade-reductive-syn-arylative-cyclization-for-five-membered-heterocyclics-bearing-chiral-quaternary-carbon-stereocenters-of-tetrasubstituted-allylic-alcohols.pdf |
623c85a813d478b6079a4ba4 | 10.26434/chemrxiv-2022-chbvt-v2 | Co-design of zinc titanium nitride semiconductor towards durable photoelectrochemical applications | Photoelectrochemical fuel generation is a promising route to sustainable liquid fuels produced from water and captured carbon dioxide with sunlight as the energy input. Development of such technologies requires photoelectrode materials that are both photocatalytically active and operationally stable in harsh oxidative ... | Ann L. Greenaway; Sijia Ke; Theodore Culman; Kevin R. Talley; John S. Mangum; Karen N. Heinselman; Ryan S. Kingsbury; Rebecca W. Smaha; Elisa M. Miller; Kristin A. Persson; John M. Gregoire; Sage R. Bauers; Jeffrey B. Neaton; Adele C. Tamboli; Andriy Zakutayev | Catalysis; Energy; Electrocatalysis; Heterogeneous Catalysis; Photocatalysis; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2022-03-25 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/623c85a813d478b6079a4ba4/original/co-design-of-zinc-titanium-nitride-semiconductor-towards-durable-photoelectrochemical-applications.pdf |
62a983d81fdc343caa3a799f | 10.26434/chemrxiv-2022-9prf3 | Cheap turns superior: A linear regression-based correction method to reaction energy from DFT | Workflows to predict chemical reaction networks based on density functional theory (DFT) are prone to systematic errors in reaction energy due to the extensive use of cheap DFT exchange-correlation functionals to limit computational cost. Recently, machine learning-based models are increasingly applied to mitigate this... | Surajit Nandi; Jonas Busk; Peter Bjørn Jørgensen; Tejs Vegge; Arghya Bhowmik | Theoretical and Computational Chemistry; Theory - Computational; Machine Learning; Chemoinformatics - Computational Chemistry | CC BY 4.0 | CHEMRXIV | 2022-06-15 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62a983d81fdc343caa3a799f/original/cheap-turns-superior-a-linear-regression-based-correction-method-to-reaction-energy-from-dft.pdf |
67aa9be76dde43c90855ad11 | 10.26434/chemrxiv-2025-fh2v7 | Structure-Based Drug Design to Discover Potential Hit Molecules for the Trim71 protein to prevent Congenital Hydrocephalus | Congenital Hydrocephalus (CH) is a neurodevelopmental disorder characterized by the excessive accumulation of cerebrospinal fluid (CSF) in the brain’s ventricles. Current treatments, such as neurological shunting, pose significant risks and fail to address the underlying molecular causes, underscoring the urgent need f... | Veer Bhatia; Divya Ramamoorthy | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2025-02-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67aa9be76dde43c90855ad11/original/structure-based-drug-design-to-discover-potential-hit-molecules-for-the-trim71-protein-to-prevent-congenital-hydrocephalus.pdf |
60c74fe3bdbb89e021a39e39 | 10.26434/chemrxiv.12957314.v1 | Porous Shape-Persistent Rylene Imine Cages with Tunable Optoelectronic Properties and Delayed Fluorescence | A simultaneous combination of porosity and tunable optoelectronic properties, common in covalent organic
frameworks, are rare in shape-persistent organic cages. Yet, organic cages offer important molecular advantages, the solubility and modularity. Herein, we report the synthesis of a series of chiral imine organic cag... | Hsin-Hua Huang; Kyung
Seob Song; Alessandro Prescimone; Rajesh Mannancherry; Ali Coskun; Tomas Solomek | Photochemistry (Org.); Physical Organic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2020-09-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74fe3bdbb89e021a39e39/original/porous-shape-persistent-rylene-imine-cages-with-tunable-optoelectronic-properties-and-delayed-fluorescence.pdf |
62fdf21c847947acdc0b8e64 | 10.26434/chemrxiv-2022-p01z2-v2 | Electric Fields and Charge Separation for
Solid Oxide Fuel Cell Electrodes | Activation losses at solid oxide-fuel cell (SOFC) electrodes have been widely attributed to charge transfer at the electrode surface. The electrostatic nature of electrode-gas interactions allows us to study these phenomena by simulating an electric field across the electrode-gas interface, where we are able to describ... | Nicholas Williams; Ieuan Seymour; Dimitrios Fraggedakis; Stephen Skinner | Theoretical and Computational Chemistry; Materials Science; Chemical Engineering and Industrial Chemistry; Computational Chemistry and Modeling; Theory - Computational; Thermodynamics (Chem. Eng.) | CC BY 4.0 | CHEMRXIV | 2022-08-19 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62fdf21c847947acdc0b8e64/original/electric-fields-and-charge-separation-for-solid-oxide-fuel-cell-electrodes.pdf |
62051a2a2168672a3b71b0ef | 10.26434/chemrxiv-2022-44s22 | 1,3,2-Diazaphospholene-Catalyzed Reductive Cyclizations of
Organohalides | 1,3,2-diazaphospholenes hydrides (DAP-Hs) are highly nucleophilic organic hydrides serving as main-group catalysts for a range of attractive transformations. DAP hydrides can act as stoichiometric hydrogen atom transfer agents in radical reactions. Herein, we report a DAP-catalyzed reductive radical cyclization of a br... | Nicolai Cramer; Johannes Klett; Lukasz Wozniak | Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Homogeneous Catalysis; Photocatalysis | CC BY NC 4.0 | CHEMRXIV | 2022-02-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62051a2a2168672a3b71b0ef/original/1-3-2-diazaphospholene-catalyzed-reductive-cyclizations-of-organohalides.pdf |
678c4cd96dde43c9081e8765 | 10.26434/chemrxiv-2025-p234l | The Role of the Droplet Interface in Controlling the Multiphase Oxidation of Thiosulfate by Ozone | Predicting reaction kinetics in aqueous microdroplets, including aerosols and cloud droplets, is challenging due to the probability that the underlying reaction mechanism can occur both at the surface and in the interior of the droplet. Here, we use a stochastic reaction-diffusion model of thiosulfate oxidation by gas ... | Alexandra Deal; Franky Bernal; Andreas Siebert; Alexander Prophet; Mauricio Lopez Luna; Monika Blum; Richard Saykally; Kevin Wilson | Physical Chemistry; Analytical Chemistry; Earth, Space, and Environmental Chemistry; Atmospheric Chemistry; Chemical Kinetics; Interfaces | CC BY NC ND 4.0 | CHEMRXIV | 2025-01-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/678c4cd96dde43c9081e8765/original/the-role-of-the-droplet-interface-in-controlling-the-multiphase-oxidation-of-thiosulfate-by-ozone.pdf |
65af80af9138d231618a7fdd | 10.26434/chemrxiv-2023-3l19q-v2 | Cation Effects on the Acidic Oxygen Reduction Reaction at Carbon Surfaces | Hydrogen peroxide (H2O2) is a widely used green oxidant. Until now, research focused on the development of efficient catalysts for the two-electron oxygen reduction reaction (2e– ORR). However, electrolyte effects on the 2e– ORR have remained little understood. We report a significant effect of alkali metal cations (AM... | Jessica Hübner; Lanna Lucchetti; Hong Nhan Nong-Reier; Dmitry I. Sharapa; Benjamin Paul; Matthias Kroschel; Jiaqi Kang; Detre Teschner; Silke Behrens; Felix Studt; Axel Knop-Gericke; Samira Siahrostami; Peter Strasser | Catalysis; Electrocatalysis | CC BY NC 4.0 | CHEMRXIV | 2024-01-24 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65af80af9138d231618a7fdd/original/cation-effects-on-the-acidic-oxygen-reduction-reaction-at-carbon-surfaces.pdf |
60c74cb3bb8c1a19c23db47e | 10.26434/chemrxiv.12518555.v1 | Excited-State Vibration-Polariton Transitions and Dynamics in Nitroprusside | <div>
<div>
<div>
<p>Strong cavity coupling to molecular vibrations creates vibration-polaritons capable of modifying chemical
reaction kinetics, product branching ratios, and charge transfer equilibria. However, the mechanisms
impacting these molecular processes remain elusive. Furthermore, even basic elem... | Andrea B. Grafton; Adam D. Dunkelberger; Blake S. Simpkins; Johan F. Triana; Federico
J. Hernandez; Felipe Herrera; Jeff Owrutsky | Optics; Quantum Mechanics; Spectroscopy (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2020-06-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74cb3bb8c1a19c23db47e/original/excited-state-vibration-polariton-transitions-and-dynamics-in-nitroprusside.pdf |
60c74b63f96a00ee7c2875d1 | 10.26434/chemrxiv.12320024.v1 | AIE Stereoisomers with Huge Differences in Luminescence Behavior and Biomedical Activity | Stereoisomers that differ only in spatial orientation of their atoms could exhibit distinctive properties and have attracted immense interest in drug development and material science. Herein, a series of AIE-featured stereoisomers with pronounced difference in luminescent and biomedical activities were efficiently synt... | Xuewen He; Ryan Tsz Kin Kwok; Jacky W. Y. Lam; Ben Zhong Tang | Aggregates and Assemblies; Biological Materials; Dyes and Chromophores; Optical Materials | CC BY NC ND 4.0 | CHEMRXIV | 2020-05-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74b63f96a00ee7c2875d1/original/aie-stereoisomers-with-huge-differences-in-luminescence-behavior-and-biomedical-activity.pdf |
60edca87b9b601e2ea24289d | 10.26434/chemrxiv-2021-zcmmb-v2 | Investigating Novel Thiazolyl-Indazole Derivatives as Scaffolds for SARS-CoV-2 MPro Inhibitors | COVID-19 is a global pandemic caused by infection with the SARS-CoV-2 virus. Remdesivir, a SARS-CoV-2 RNA polymerase inhibitor, is the only drug to have received widespread approval for treatment of COVID-19. The SARS-CoV-2 main protease enzyme (MPro), essential for viral replication and transcription, remains an activ... | Justin Airas; Catherine A. Bayas; Abdellah N'Ait Ousidi; My Youssef Ait Itto; Aziz Auhmani; Mohamed Loubidi; M'hamed Esseffar; Julie A. Pollock; Carol A. Parish | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Biochemistry; Drug Discovery and Drug Delivery Systems; Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2021-07-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60edca87b9b601e2ea24289d/original/investigating-novel-thiazolyl-indazole-derivatives-as-scaffolds-for-sars-co-v-2-m-pro-inhibitors.pdf |
670e7694cec5d6c1423a2f2c | 10.26434/chemrxiv-2024-lk0pg | Expanding Polycyclic Tetramate Macrolactam (PoTeM) Core Structure Diversity by Chemo-Enzymatic Synthesis and Bioengineering | Polycyclic tetramate macrolactams (PoTeMs) represent a growing class of bioactive natural products that are derived from a common tetramate polyene precursor, lysobacterene A, produced by an unusual bacterial iterative polyketide synthase (PKS) / non-ribosomal peptide synthetase (NRPS). The structural and functional di... | Sebastian Schuler; Manuel Einsiedler; Julia Evers; Mert Malay; Valdet Uka; Sabine Schneider; Tobias Gulder | Biological and Medicinal Chemistry; Organic Chemistry; Bioorganic Chemistry; Natural Products; Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2024-10-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/670e7694cec5d6c1423a2f2c/original/expanding-polycyclic-tetramate-macrolactam-po-te-m-core-structure-diversity-by-chemo-enzymatic-synthesis-and-bioengineering.pdf |
60c754dfbb8c1a41e23dc307 | 10.26434/chemrxiv.12912452.v2 | Folding in Place: Design of β-Strap Motifs to Stabilize the Folding of Hairpins with Long Loops | Despite their pivotal role in protein function and
antibody binding affinity, <i>β</i>-hairpins
bearing long non-canonical loops are a challenge to modern synthesis because of
the large entropic penalty associated with their folding. Little is known about
the contribution and impact of stabilizing motifs on the folding... | Alexis Richaud; Guangkuan zhao; Stephane Roche; Samir Hobloss | Bioorganic Chemistry; Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2021-02-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c754dfbb8c1a41e23dc307/original/folding-in-place-design-of-strap-motifs-to-stabilize-the-folding-of-hairpins-with-long-loops.pdf |
668c80aac9c6a5c07aaff7c9 | 10.26434/chemrxiv-2024-8mxvd-v2 | High-Spin State of a Ferrocene Electron Donor Revealed by Optical and X-ray Transient Absorption Spectroscopy | Ferrocene is one of the most common electron donors, and mapping its ligand-field excited states is critical to designing donor-acceptor (D-A) molecules with long-lived charge transfer states. Although 3(d-d) states are commonly invoked in the photophysics of ferrocene complexes, mention of the high-spin 5(d-d) state i... | John Burke; Dae Young Bae; Rachel Wallick; Conner Dykstra; Thomas Rossi; Laura Smith; Clare Leahy; Richard Schaller; Liviu Mirica; Josh Vura-Weis; Renske van der Veen | Physical Chemistry; Inorganic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-07-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/668c80aac9c6a5c07aaff7c9/original/high-spin-state-of-a-ferrocene-electron-donor-revealed-by-optical-and-x-ray-transient-absorption-spectroscopy.pdf |
61b269ac0e35ebc1be9ba877 | 10.26434/chemrxiv-2021-bd6g6 | Heterogeneous Catalysts in Grammar School | The discovery of new catalytically active materi-
als is one of the holy grails of computational chemistry as it
has the potential to accelerate the adoption of renewable energy sources and reduce the energy consumption of chemical industry. Indeed, heterogeneous catalysts are essential for the production of synthetic ... | Johannes T. Margraf; Zachary W. Ulissi; Yousung Jung; Karsten Reuter | Theoretical and Computational Chemistry; Machine Learning; Artificial Intelligence | CC BY 4.0 | CHEMRXIV | 2021-12-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61b269ac0e35ebc1be9ba877/original/heterogeneous-catalysts-in-grammar-school.pdf |
64b6a57eb053dad33a76a5d5 | 10.26434/chemrxiv-2023-rvvfr | A Nanocavitation Approach to Understanding Water Capture, Water Release, and Framework Physical Stability in Hierarchically Porous MOFs | Chemically-stable metal–organic frameworks (MOFs) featuring interconnected hierarchical pores have proven promising for a remarkable variety of applications. Nevertheless, framework susceptibility to capillary-force-induced pore collapse, especially during water evacuation, has often limited practical applications. Met... | Jian Liu; Jesse Prelesnik; Roshan Patel; Boris Kramar; Rui Wang; Christos Malliakas; Lin Chen; J. Ilja Siepmann; Joseph Hupp | Inorganic Chemistry; Coordination Chemistry (Inorg.); Solid State Chemistry; Theory - Inorganic; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-07-19 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64b6a57eb053dad33a76a5d5/original/a-nanocavitation-approach-to-understanding-water-capture-water-release-and-framework-physical-stability-in-hierarchically-porous-mo-fs.pdf |
66fc576e51558a15efbeb5ca | 10.26434/chemrxiv-2024-25k81 | Total Synthesis of LL-A03411-Beta1 | The first total synthesis of the cyclic depsipeptide antibiotic LL-A03411-beta1 (LL) is described. The configuration of the -methyltryptophan (-MeTrp) residue was established by preparing all four stereoisomers of Fmoc--MeTrp which were used for the synthesis of LL via Fmoc solid phase peptide synthesis. The most activ... | Lindsey Shivers; Jeremy Goodyear; scott taylor | Organic Chemistry; Bioorganic Chemistry; Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2024-10-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66fc576e51558a15efbeb5ca/original/total-synthesis-of-ll-a03411-beta1.pdf |
60c74d2c0f50db274f396f98 | 10.26434/chemrxiv.12510545.v2 | Transport Mechanisms Underlying Ionic Conductivity in Nanoparticle-Based Single-Ion Electrolytes | <div>Recent studies have demonstrated the potential of nanoparticle-based single-ion conductors as battery electrolytes. In this work, we introduce a coarse-grained multiscale simulation approach to identify the mechanisms underlying the ion mobilities in such systems and to clarify the influence of key design paramete... | Sanket Kadulkar; Delia Milliron; Thomas Truskett; Venkat Ganesan | Composites; Nanostructured Materials - Nanoscience; Computational Chemistry and Modeling | CC BY 4.0 | CHEMRXIV | 2020-06-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74d2c0f50db274f396f98/original/transport-mechanisms-underlying-ionic-conductivity-in-nanoparticle-based-single-ion-electrolytes.pdf |
66616c4e21291e5d1d301165 | 10.26434/chemrxiv-2024-42pfg | Density Isobar of Water and Melting Temperature of Ice: Assessing Common Density Functionals | We investigate the density isobars of water and the melting temperature of ice using six different density functionals. Machine-learning potentials are employed to ensure computational affordability. Our findings reveal significant discrepancies between various base functionals. Notably, even the choice of damping can ... | Pablo Montero de Hijes; Christoph Dellago; Ryosuke Jinnouchi; Georg Kresse | Physical Chemistry | CC BY 4.0 | CHEMRXIV | 2024-06-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66616c4e21291e5d1d301165/original/density-isobar-of-water-and-melting-temperature-of-ice-assessing-common-density-functionals.pdf |
623a7e64d6d3ed9cfb9b7bba | 10.26434/chemrxiv-2022-s00sl | Updates to the Inverted Library Search Algorithm for Mixture Analysis | Identifying mixture components is a well-known challenge in analytical chemistry. The Inverted Library Search Algorithm (ILSA) is a recently proposed method for identifying mixture components using in-source collision induced dissociation (is-CID) mass spectra of a query mixture and a reference library of pure compound... | Arun Moorthy; Stephen Tennyson; Edward Sisco | Analytical Chemistry; Chemoinformatics; Mass Spectrometry | CC BY 4.0 | CHEMRXIV | 2022-03-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/623a7e64d6d3ed9cfb9b7bba/original/updates-to-the-inverted-library-search-algorithm-for-mixture-analysis.pdf |
64ef56463fdae147fa2346d4 | 10.26434/chemrxiv-2023-jqbqt | Closed-Loop Transfer Enables AI to Yield Chemical Knowledge | AI-guided closed-loop experimentation has recently emerged as a promising method to optimize objective functions,1,2 but the substantial potential of this traditionally black-box approach to reveal new scientific knowledge has remained largely untapped. Here, we report a new AI-guided approach, dubbed Closed-Loop Trans... | Nicholas Angello; David Friday; Changhyun Hwang; Seungjoo Yi; Austin Cheng; Tiara Torres-Flores; Edward Jira; Wesley Wang; Alàn Aspuru-Guzik; Martin Burke; Charles Schroeder; Ying Diao; Nicholas Jackson | Theoretical and Computational Chemistry; Organic Chemistry; Organic Synthesis and Reactions; Artificial Intelligence; Chemoinformatics - Computational Chemistry; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-09-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64ef56463fdae147fa2346d4/original/closed-loop-transfer-enables-ai-to-yield-chemical-knowledge.pdf |
66c185a6a4e53c4876be8b94 | 10.26434/chemrxiv-2024-6g37p | Thermodynamic modeling of complex solid solutions in the Lu-H-N system via graph
neural network accelerated Monte Carlo simulations | Metal hydrides are important across diverse applications such as hydrogen storage, batteries, gas sensors, nuclear reactions and high-temperature superconductivity. Previous computational studies
of metal hydrides under extreme pressures, e.g., O(10^2) GPa, usually treat them as stoichiometric
compounds without conside... | Pinwen Guan; Catalin Spataru; Vitalie Stavila; Reese Jones; Peter Sharma; Matthew Witman | Energy; Energy Storage | CC BY NC 4.0 | CHEMRXIV | 2024-08-19 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66c185a6a4e53c4876be8b94/original/thermodynamic-modeling-of-complex-solid-solutions-in-the-lu-h-n-system-via-graph-neural-network-accelerated-monte-carlo-simulations.pdf |
60c74da7842e657069db34de | 10.26434/chemrxiv.12645233.v1 | Fucosylated Ubiquitin and Orthogonally Glycosylated Mutant A28C: Conceptually New Ligands for Burkholderia Ambifaria Lectin (BambL)† | Ubiquitin as <i>scaffold</i> <i>protein</i> and aryl-α-O-fucoside as determinant to achieve conceptually new ligands with high affinity for <i>Burkholderia ambifaria </i>lectin are described.<div>Ub mutant A28C which displays a Cys residue in addition to the eight Lys residues was expressed. </div><div>The resulting <i... | Cristina Nativi; Sakonwan Kuhaudomlarp; Linda Cerofolini; Sabrina Santarsia; Emilie Gillon; Silvia Fallarini; Grazia Lombardi; Maxime Denis; Stefano Giuntini; Carolina Valori; Marco Fragai; Anne Imberty; Alessandro Dondoni | Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2020-07-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74da7842e657069db34de/original/fucosylated-ubiquitin-and-orthogonally-glycosylated-mutant-a28c-conceptually-new-ligands-for-burkholderia-ambifaria-lectin-bamb-l.pdf |
658cccac9138d23161a5e87b | 10.26434/chemrxiv-2023-bncx1 | A Rutheno-Phosphanorcaradiene as a Masked Ambiphilic Metallo-Phosphinidene | Reaction of the ruthenium carbene complex Cp*(IPr)RuCl (1, IPr = 1,3-bis(Dipp)-imidazol-2-ylidene; Dipp = 2,6-diisopropylphenyl) with sodium phosphaethynolate (NaOCP) led to intramolecular dearomatization of one of the Dipp substituents on the Ru-bound carbene to afford a Ru-bound phosphanorcaradiene. Computations by D... | Tyler G. Saint-Denis; T. Alex Wheeler; Qingchuan Chen; Gábor Balázs; Nick S. Settineri; Manfred Scheer; T. Don Tilley | Inorganic Chemistry; Main Group Chemistry (Inorg.); Organometallic Compounds; Transition Metal Complexes (Inorg.) | CC BY NC ND 4.0 | CHEMRXIV | 2023-12-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/658cccac9138d23161a5e87b/original/a-rutheno-phosphanorcaradiene-as-a-masked-ambiphilic-metallo-phosphinidene.pdf |
60c73f60f96a005be02860be | 10.26434/chemrxiv.7364768.v1 | ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals | Understanding photoinduced processes in molecular crystals is central to the design of highly emissive materials such as organic lasers and organic light-emitting diodes. The modelling of such processes is, however, hindered by the lack of excited state methodologies tailored for these systems. Embedding approaches bas... | Miguel Rivera; Michael Dommett; Rachel Crespo Otero | Computational Chemistry and Modeling; Theory - Computational; Photochemistry (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2018-11-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73f60f96a005be02860be/original/oniom-qm-qm-electrostatic-embedding-schemes-for-photochemistry-in-molecular-crystals.pdf |
60c743b5bdbb895521a386c4 | 10.26434/chemrxiv.9593687.v1 | Rh Methylidenes from Redox Cascade Activation of Chloroalkanes | <div><div><div><p>Oxidative addition of carbon-halogen bonds at transition metals typically follow either a two-electron pathway (concerted M-R/M-X formation) or a radical chain pathway (stepwise M-R/M-X formation). When the reactive metal species is generated slowly, however, both mechanisms can compete to yield unexp... | Travis J. Morrow; Jordan Gipper; William
E. Christman; Navamoney Arulsamy; Elliott Hulley | Organometallic Compounds; Electrochemistry - Organometallic; Kinetics and Mechanism - Organometallic Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2019-08-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c743b5bdbb895521a386c4/original/rh-methylidenes-from-redox-cascade-activation-of-chloroalkanes.pdf |
6177f00d913a7490e76b313b | 10.26434/chemrxiv-2021-2z569 | Synthesis and anticancer evaluation of 4’-thio and 4’-sulfinyl pyrimidine nucleoside analogues | Analogues of the canonical nucleosides required for nucleic acid synthesis have a longstanding presence and proven capability within antiviral and anticancer research. Despite their success, newer generations of such analogues are required, to overcome issues surrounding cellular proficiency and growing resistance prof... | Mieke Guinan; Ningwu Huang; Chris Hawes; Marcelo Lima; Gavin Miller; Mark Smith | Biological and Medicinal Chemistry; Organic Chemistry; Bioorganic Chemistry; Organic Synthesis and Reactions | CC BY 4.0 | CHEMRXIV | 2021-10-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6177f00d913a7490e76b313b/original/synthesis-and-anticancer-evaluation-of-4-thio-and-4-sulfinyl-pyrimidine-nucleoside-analogues.pdf |
67129eb312ff75c3a1d08a0a | 10.26434/chemrxiv-2024-l2852 | Synthesis and Applications of an Electrospray-Active N-Heterocyclic Carbene for Electrospray Ionization Mass Spectrometric Analysis of Organometallic Compounds | A charge-tagged N-heterocyclic carbene (NHC) has been synthesized and its utility in allowing the dynamic behaviour of metal complexes to be monitored in real time using electrospray ionization mass spectrometry demonstrated. This compound, dubbed ESIMes, was used to prepare different metal-NHC complexes, and the kinet... | Charles Killeen; Allen G. Oliver; J. Scott McIndoe | Catalysis; Analytical Chemistry; Organometallic Chemistry; Mass Spectrometry; Kinetics and Mechanism - Organometallic Reactions; Ligand Design | CC BY NC ND 4.0 | CHEMRXIV | 2024-10-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67129eb312ff75c3a1d08a0a/original/synthesis-and-applications-of-an-electrospray-active-n-heterocyclic-carbene-for-electrospray-ionization-mass-spectrometric-analysis-of-organometallic-compounds.pdf |
6516764e0065940912195d6b | 10.26434/chemrxiv-2023-jbd2z | Water and Air Stable Copper(I) Complexes of Tetracationic Catenane Ligands for Oxidative C–C Cross-Coupling | Aqueous soluble and stable Cu(I) molecular catalysts featuring a catenane ligand composed of two mechanically interlocked, cationic macrocycles are reported. The mechanical bond in the catenane ligand not only fine-tunes the coordination sphere and kinetically stabilizes the Cu(I) against air oxidation and disproportio... | Man Pang Tang; Yulin Deng; Yixiang Shi; Samuel Kin-Man Lai; Xin-Yu Pang; Chunyu Liu; Wei Jiang; Lihui Zhu; Ho Yu Au-Yeung | Inorganic Chemistry; Catalysis; Ligands (Inorg.); Transition Metal Complexes (Inorg.); Homogeneous Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2023-10-04 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6516764e0065940912195d6b/original/water-and-air-stable-copper-i-complexes-of-tetracationic-catenane-ligands-for-oxidative-c-c-cross-coupling.pdf |
61c1b3d0f52bc4dfb2c84fa3 | 10.26434/chemrxiv-2021-l17v4 | Accelerating Net Zero from the perspective of Optimizing a Carbon Capture and Utilization System | Net zero requires an accelerated transition from fossil fuels to renewables. Carbon capture and utilization (CCU) can be an effective intermediate solution for the decarbonization of fossil fuels. However, many research works contain renewables in the design of CCU systems, which may mislead stakeholders regarding the ... | Zhimian Hao; Magda Barecka; Alexei Lapkin | Energy; Chemical Engineering and Industrial Chemistry; Industrial Manufacturing; Fuels - Energy Science | CC BY 4.0 | CHEMRXIV | 2021-12-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61c1b3d0f52bc4dfb2c84fa3/original/accelerating-net-zero-from-the-perspective-of-optimizing-a-carbon-capture-and-utilization-system.pdf |
6399f5ab963bf319949964da | 10.26434/chemrxiv-2022-t8r01 | Direct C-H arylation of dithiophene-tetrathiafulvalene: tuneable electronic structure and 2D self-assembled molecular networks at the solid/liquid interface | Tetrathiafulvalene is among the most well-known building block in molecular electronics due to its outstanding electron-donating and redox properties. Among its derivatives, dithiophene-tetrathiafulvalene (DT-TTF) received a lot of interest for organic electronics due to its high charge mobility. Herein we report the d... | Catarina Ribeiro; Gonçalo Valente; Miguel Espinosa; Rafaela A. L. Silva; Dulce Belo; Sara Gil-Guerrero; Nicolás Arisnabarreta; Kunal Mali; Steven De Feyter; Manuel Melle-Franco; Manuel Souto | Organic Chemistry; Organic Compounds and Functional Groups; Physical Organic Chemistry; Materials Chemistry | CC BY 4.0 | CHEMRXIV | 2022-12-15 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6399f5ab963bf319949964da/original/direct-c-h-arylation-of-dithiophene-tetrathiafulvalene-tuneable-electronic-structure-and-2d-self-assembled-molecular-networks-at-the-solid-liquid-interface.pdf |
66b0534201103d79c5c39db4 | 10.26434/chemrxiv-2024-gchks | Oxytocin analogues for the oral treatment of abdominal pain | Abdominal pain presents an onerous day-to-day reality for millions of people affected by chronic gastrointestinal disorders such as irritable bowel syndrome (IBS) and inflammatory bowel diseases (IBD). The oxytocin receptor (OTR) has emerged as a potential novel analgesic drug target as OTR expression is upregulated on... | Thomas Kremsmayr; Gudrun Schober; Matthias Kaltenböck; Bradley Hoare; Stuart Brierley; Markus Muttenthaler | Biological and Medicinal Chemistry; Bioengineering and Biotechnology; Chemical Biology; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2024-08-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66b0534201103d79c5c39db4/original/oxytocin-analogues-for-the-oral-treatment-of-abdominal-pain.pdf |
67ab38b66dde43c908632ebe | 10.26434/chemrxiv-2025-cfz52 | A Closer Look at the Substituent Effects on the Copolymerization of Thionolactones by Radical Ring-Opening Polymerization | The negative impact of plastic waste on the environment is a serious issue for the future. Adding cleavable bonds in the polymer backbone can help to impart degradability properties. To this end, radical ring opening polymerization (rROP) of-fers a very attractive way through radical copolymerization with vinyl monomer... | Bastien Luzel; Lucas Raggio; Eytan Benharrous; Julien Monot; Didier Bourissou; Didier Siri; Didier Gigmes; Catherine Lefay; Blanca Martin-Vaca; Yohann Guillaneuf | Materials Science; Polymer Science; Organic Polymers; Polymerization (Polymers) | CC BY 4.0 | CHEMRXIV | 2025-02-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67ab38b66dde43c908632ebe/original/a-closer-look-at-the-substituent-effects-on-the-copolymerization-of-thionolactones-by-radical-ring-opening-polymerization.pdf |
647760c8be16ad5c573bd56c | 10.26434/chemrxiv-2023-cb75z | Distinguishing Competing Mechanistic Manifolds for C(acyl)–N Functionalization by a Ni/N-Heterocyclic Carbene Catalyst System | Carboxylic acid derivatives are appealing alternatives to organohalides as cross-coupling electrophiles for fine chemical synthesis due to their prevalence in biomass and bioactive small molecules as well as their ease of preparation and handling. Within this family, carboxamides comprise a versatile electrophile class... | Kaycie Malyk; Vivek G. Pillai; William Brennessel; Roberto Leon Baxin; Elliot Silk; Daniel Nakamura; C. Rose Kennedy | Organic Chemistry; Catalysis; Organometallic Chemistry; Bond Activation; Kinetics and Mechanism - Organometallic Reactions; Transition Metal Complexes (Organomet.) | CC BY NC ND 4.0 | CHEMRXIV | 2023-06-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/647760c8be16ad5c573bd56c/original/distinguishing-competing-mechanistic-manifolds-for-c-acyl-n-functionalization-by-a-ni-n-heterocyclic-carbene-catalyst-system.pdf |
64794e8f4f8b1884b7b10ce9 | 10.26434/chemrxiv-2023-bm7mt-v2 | Numerical study of particle retention in water-saturated porous media and the effect of particle concentration | The transport and retention of particles in slurry passing through porous media causes particle clogging, which is affected primarily by the ratio of the particle diameter to pore-throat size of the porous media. A previous study reported that the particle retention is affected by both the Stokes number and particle co... | Dan Sun | Chemical Engineering and Industrial Chemistry; Fluid Mechanics; Transport Phenomena (Chem. Eng.); Water Purification | CC BY NC ND 4.0 | CHEMRXIV | 2023-06-02 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64794e8f4f8b1884b7b10ce9/original/numerical-study-of-particle-retention-in-water-saturated-porous-media-and-the-effect-of-particle-concentration.pdf |
65cedcfce9ebbb4db97813c7 | 10.26434/chemrxiv-2024-gmrj6 | De novo designed short peptide tags for synthetic protein condensates in mammalian cells | In mammalian cells, protein condensates underlie diverse cell functions. Intensive synthetic biological research has been devoted to fabricating liquid droplets using de novo peptides/proteins designed from scratch in test tubes or bacterial cells. However, the development of de novo sequences for synthetic droplets fo... | Takayuki Miki; Masahiro Hashimoto; Hiroki Takahashi; Masatoshi Shimizu; Sae Nakayama; Tadaomi Furuta; Hisakazu Mihara | Biological and Medicinal Chemistry; Cell and Molecular Biology; Chemical Biology | CC BY 4.0 | CHEMRXIV | 2024-02-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65cedcfce9ebbb4db97813c7/original/de-novo-designed-short-peptide-tags-for-synthetic-protein-condensates-in-mammalian-cells.pdf |
637b401577ffe797aaf65b3f | 10.26434/chemrxiv-2022-prgfw-v2 | Resorcinol-based hemiindigoid derivatives as human tyrosinase inhibitors and melanogenesis suppressors in human melanoma cells | Human tyrosinase (hsTYR) catalyzes the key steps of melanogenesis, making it a privileged target for reducing melanin production in vivo. However, very few hsTYR inhibitors have been reported so far in the literature, whereas thousands of mushroom tyrosinase (abTYR) inhibitors are known. Yet, as these enzymes are actua... | Brayan Roulier; Inbal Rush; Leticia M. Lazinski; Basile Pérès; Hamza Olleik; Guy Royal; Ayelet Fishman; Marc Maresca; Romain Haudecoeur | Biological and Medicinal Chemistry; Drug Discovery and Drug Delivery Systems | CC BY 4.0 | CHEMRXIV | 2022-11-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/637b401577ffe797aaf65b3f/original/resorcinol-based-hemiindigoid-derivatives-as-human-tyrosinase-inhibitors-and-melanogenesis-suppressors-in-human-melanoma-cells.pdf |
6113f8b303182f833a1e00fe | 10.26434/chemrxiv-2021-mczbs | Selective degradation of styrene-contained plastics catalyzed by iron under visible light | Efficient degradation of plastics, the vital challenge for a sustainable future, stands in need of better chemical recycling procedures that help produce commercially valuable small molecules and redefine plastic waste as a rich source of chemical feedstock. However, the corresponding chemical recycling methods, while ... | Miao Wang; Jinglan Wen; Yahao Huang; Peng Hu | Organic Chemistry; Photochemistry (Org.) | CC BY NC ND 4.0 | CHEMRXIV | 2021-08-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6113f8b303182f833a1e00fe/original/selective-degradation-of-styrene-contained-plastics-catalyzed-by-iron-under-visible-light.pdf |
63bc35e7553889fcea79c385 | 10.26434/chemrxiv-2023-d7ss7 | Selection of Optimised Ligands by Fluorescence-Activated Bead Sorting | The chemistry of aptamers is largely limited to natural nucleotides, and although modifications of nucleic acids can enhance target aptamer affinity, there has not been a technology for selecting the right modifications in the right locations because enzymatic amplification does not transmit sequence-specific modificat... | Alexandra Paul; Mario Falsaperna; Helen Lavender; Michelle Garrett; Christopher Serpell | Biological and Medicinal Chemistry; Chemical Biology; Drug Discovery and Drug Delivery Systems | CC BY 4.0 | CHEMRXIV | 2023-01-10 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63bc35e7553889fcea79c385/original/selection-of-optimised-ligands-by-fluorescence-activated-bead-sorting.pdf |
60c74891bb8c1a43d63daccd | 10.26434/chemrxiv.11935281.v1 | A Formulation Protocol with Pyridine to Enable DNP-SENS on Reactive Surface Sites: Case Study with Olefin Polymerization and Metathesis Catalysts | <div>Dynamic nuclear polarization surface-enhanced NMR spectroscopy (DNP-SENS) has emerged as a powerful characterization tool in material chemistry and heterogeneous catalysis by dramatically increasing, by up to two orders of magnitude, the NMR signals associated with surface sites. DNP-SENS mostly relies on using ex... | Alexander Yakimov; D Mance; Keith Searles; Christophe Copéret | Heterogeneous Catalysis; Spectroscopy (Physical Chem.); Surface | CC BY NC ND 4.0 | CHEMRXIV | 2020-03-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74891bb8c1a43d63daccd/original/a-formulation-protocol-with-pyridine-to-enable-dnp-sens-on-reactive-surface-sites-case-study-with-olefin-polymerization-and-metathesis-catalysts.pdf |
60c75533bdbb899471a3a7aa | 10.26434/chemrxiv.13124993.v2 | Imputation of Missing Gas Permeability Data for Polymer Membranes using Machine Learning | <p><a>Polymer-based membranes can be used for energy efficient gas separations. Successful exploitation of new materials requires accurate knowledge of the transport properties of all gases of interest. An open source database of such data is of significant benefit to the research community. The Membrane Society of Aus... | Qi Yuan; Mariagiulia Longo; Aaron Thornton; Neil
B. McKeown; Bibiana Comesana-Gandara; Johannes
C. Jansen; Kim Jelfs | Polymerization (Polymers); Computational Chemistry and Modeling; Machine Learning | CC BY NC ND 4.0 | CHEMRXIV | 2021-02-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75533bdbb899471a3a7aa/original/imputation-of-missing-gas-permeability-data-for-polymer-membranes-using-machine-learning.pdf |
662a0e1721291e5d1da93847 | 10.26434/chemrxiv-2024-9j8n7 | MatchMass: A Web-Based Tool for Efficient Mass Spectrometry Data Analysis | MatchMass is a user-friendly web-based application designed to streamline the analysis of mass spectrometry (MS) data for researchers studying complex mixtures of molecules. Users upload experimental data (m/z and abundance) and a list of theoretical monoisotopic masses. MatchMass then identifies matching molecules wit... | Lukas Ustrnul; Tatsiana Jarg; Martin Jantson; Irina Osadchuk; Lauri Anton; Riina Aav | Analytical Chemistry; Mass Spectrometry | CC BY NC 4.0 | CHEMRXIV | 2024-04-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/662a0e1721291e5d1da93847/original/match-mass-a-web-based-tool-for-efficient-mass-spectrometry-data-analysis.pdf |
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