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65dfa1369138d23161429fb7 | 10.26434/chemrxiv-2024-38z8l | Optical Chopper for LOngitudinal-Detected (LOD) EPR | Dynamic nuclear polarization (DNP) is a nuclear magnetic resonance (NMR) hyperpolarization technique that mediates polarization transfer from unpaired electrons to nuclear spins. DNP performance can vary significantly depending on the types of polarizing agents employed, and the criteria for optimum DNP efficiency are ... | Utsab Banerjee; Zhenfeng Pang; Thanh Phong Lê; Andrea Cappozi; Kong Ooi Tan | Physical Chemistry; Spectroscopy (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2024-02-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65dfa1369138d23161429fb7/original/optical-chopper-for-l-ongitudinal-detected-lod-epr.pdf |
60c74c77842e65d945db3314 | 10.26434/chemrxiv.12485786.v1 | Redox-neutral Photocatalytic C-H Carboxylation of Arenes and Styrenes with CO2 | Carbon
dioxide (CO<sub>2</sub>) is an attractive one-carbon (C1) building block in
terms of sustainability and abundance. However, its low reactivity limits applications
in organic synthesis as typically high-energy reagents are required to drive
transformations. Here, we present a redox-neutral C−H carboxylation of ar... | Matthias Schmalzbauer; Thomas D. Svejstrup; Florian Fricke; Peter Brandt; Magnus J. Johansson; Giulia Bergonzini; Burkhard Koenig | Photocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2020-06-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74c77842e65d945db3314/original/redox-neutral-photocatalytic-c-h-carboxylation-of-arenes-and-styrenes-with-co2.pdf |
65196d80a69febde9e090911 | 10.26434/chemrxiv-2023-hs8t9 | Unraveling the Intricacies of Surface Salt Formation on Mg(0001): Implications for Chloride-Ion Batteries | We present a density functional theory study of the initial steps of chlorine deposition on the Mg(0001) surface. Such processes occur in chloride-ion batteries in which lithium and magnesium are used as anode materials. In addition, it is also of fundamental interest, as halide adsorption on metal electrodes is an imp... | Kanchan Sarkar; Darius Hübner; Daniel Stottmeister; Axel Gross | Theoretical and Computational Chemistry; Physical Chemistry; Energy; Computational Chemistry and Modeling; Energy Storage; Surface | CC BY NC 4.0 | CHEMRXIV | 2023-10-04 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65196d80a69febde9e090911/original/unraveling-the-intricacies-of-surface-salt-formation-on-mg-0001-implications-for-chloride-ion-batteries.pdf |
64f899b679853bbd783ade06 | 10.26434/chemrxiv-2023-4d99t | Exploring the Use of ChatGPT as a Learning and Teaching Tool in Material Science and Nanotechnology Engineering Education | There is an increasing interest in using AI-based tools in university education, particularly in software education. However, it is essential to investigate its integration into learning hard sciences such as chemistry and physics. As the multidisciplinary field of Nanotechnology continues its trajectory of growth and ... | Burcu Ünlütabak; Zeliha Cansu Canbek Ozdil; Elif Sümeyye Cirit | Chemical Education; Chemical Education - General | CC BY NC 4.0 | CHEMRXIV | 2023-09-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64f899b679853bbd783ade06/original/exploring-the-use-of-chat-gpt-as-a-learning-and-teaching-tool-in-material-science-and-nanotechnology-engineering-education.pdf |
67bda1fffa469535b9dad3c4 | 10.26434/chemrxiv-2025-56x1p | Meta effect enables redder and larger Stokes shift
chromophores by enhanced aromaticity reversal | Compact fluorescent molecules with meta-positioned donor (D) and acceptor (A) groups have recently demonstrated extraordinary photophysical properties such as red emission and large Stokes shifts for advanced bioimaging and optoelectronic applications. However, it remains elusive how such simple D–A configuration can g... | Cheng Chen; Jiawei Liu; Ivan N. Myasnyanko; Daniil I. Rudik; Anita H. Adams; Alice R. Walker; Mikhail S. Baranov; Chong Fang | Theoretical and Computational Chemistry; Physical Chemistry; Organic Chemistry; Organic Compounds and Functional Groups; Physical Organic Chemistry; Photochemistry (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2025-02-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67bda1fffa469535b9dad3c4/original/meta-effect-enables-redder-and-larger-stokes-shift-chromophores-by-enhanced-aromaticity-reversal.pdf |
67b14dd2fa469535b98acb94 | 10.26434/chemrxiv-2025-t2dr4 | Capillary Zone Electrophoresis-Mass Spectrometry of Intact G Protein-Coupled Receptors Enables Proteoform Profiling | G protein-coupled receptors (GPCRs) are the largest class of integral membrane receptors and responsible for transmitting diverse signals in response to extracellular stimuli. Post-translational modifications serve to dictate the subcellular trafficking and function of a GPCR across space and time. Despite significant ... | Ashley Ives; Kevin Jooss; Rafael Melani; Ryan Fellers; John Janetzko; Neil Kelleher | Analytical Chemistry; Mass Spectrometry | CC BY NC ND 4.0 | CHEMRXIV | 2025-02-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67b14dd2fa469535b98acb94/original/capillary-zone-electrophoresis-mass-spectrometry-of-intact-g-protein-coupled-receptors-enables-proteoform-profiling.pdf |
64a455789ea64cc1676e7c78 | 10.26434/chemrxiv-2023-rwvcx | Multivariate Metal-Organic Frameworks based pH-responsive dual-drug delivery system for chemotherapy and chemodynamic therapy | Combination therapy has emerged as a promising strategy due to its synergistic therapeutic pathways that enhance anticancer efficacy and limits the emergence of drug resistance. In this work, MIL-88B type multivariate (MTV-1) nanocarriers based on mixed linker (1, 4-benzenedicarboxylic acid and biphenyl-4,4'-dicarboxyl... | Muhammad Usman Akbar; Arslan Akbar; Umair Ali Khan Saddozai; Malik Ihsan Ullah Khan; Muhammad Zaheer; Muhammad Badar | Biological and Medicinal Chemistry; Drug Discovery and Drug Delivery Systems; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-07-11 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64a455789ea64cc1676e7c78/original/multivariate-metal-organic-frameworks-based-p-h-responsive-dual-drug-delivery-system-for-chemotherapy-and-chemodynamic-therapy.pdf |
65fc5ce4e9ebbb4db9310ac2 | 10.26434/chemrxiv-2024-pwdpj | A Biomimetic Multi-Component Subunit Vaccine via Ratiometric Loading of Hierarchical Hydrogels | The development of subunit vaccines that mimic the molecular complexity of attenuated vaccines has been limited by the difficulty in reliably delivering multiple chemically diverse payloads at controllable concentrations. We report on hydrogels that use a single homopolymer structure of poly(propylene sulfone) to enabl... | Fanfan Du; Simseok Yuk; Yuan Qian; Michael Vincent; Sharan Bobbala; Tirzah Abbott; Hyeohn Kim; Yang Li; Haoyu Li; Sijia Baofu; Baofu Qiao; Evan Scott | Materials Science; Aggregates and Assemblies; Biological Materials; Nanostructured Materials - Materials | CC BY NC ND 4.0 | CHEMRXIV | 2024-03-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65fc5ce4e9ebbb4db9310ac2/original/a-biomimetic-multi-component-subunit-vaccine-via-ratiometric-loading-of-hierarchical-hydrogels.pdf |
66ce5ba7f3f4b052905063ce | 10.26434/chemrxiv-2024-xzx5t | Reversible Dinitrogen Binding by an Intermediate Spin Monovalent Chromium Complex | A unique low valent 15 e- Cr(I) species, Cp*Cr(CNArDipp2)2 (2) (Cp* = Me5C5, CNArDipp2 = 2,6-(2,6-(iPr)2C6H3)2C6H3) was isolated under Ar atmosphere. It’s intermediate spin ground state (S = 3/2) was determined via Evans’s method with 1H NMR spectroscopy, and electron paramagnetic resonance (EPR) spectroscopy. N2 rever... | Shuai Wang; Jeremy Hilgar; Arnold Rheingold; Jeffrey Rinehart ; Joshua Figueroa | Organometallic Chemistry; Coordination Chemistry (Organomet.); Small Molecule Activation (Organomet.); Transition Metal Complexes (Organomet.) | CC BY NC 4.0 | CHEMRXIV | 2024-08-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66ce5ba7f3f4b052905063ce/original/reversible-dinitrogen-binding-by-an-intermediate-spin-monovalent-chromium-complex.pdf |
60c74a620f50dbe983396a71 | 10.26434/chemrxiv.9853856.v4 | Discovering new lipidomic features using cell type specific fluorophore expression to provide spatial and biological specificity in a multimodal workflow with MALDI IMS | <p></p><div>
<p>Identifying the spatial distributions
of biomolecules in tissue is crucial for understanding integrated function.
Imaging Mass Spectrometry (IMS) allows simultaneous mapping of thousands of
biosynthetic products such as lipids but has needed a means of identifying
specific cell-types or functional stat... | Marissa A. Jones; Sung Hoon Cho; Nathan Heath Patterson; Raf Van de Plas; Jeffrey Spraggins; Mark R. Boothby; Richard M. Caprioli | Mass Spectrometry | CC BY NC ND 4.0 | CHEMRXIV | 2020-04-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74a620f50dbe983396a71/original/discovering-new-lipidomic-features-using-cell-type-specific-fluorophore-expression-to-provide-spatial-and-biological-specificity-in-a-multimodal-workflow-with-maldi-ims.pdf |
62503c615b90093a95083d4e | 10.26434/chemrxiv-2022-lfbdn | Reactivities of 1,2-, 1,3-, and 1,4- Dihydroxynaphthalenes toward Electrogenerated Superoxide in N,N-Dimethylformamide through Proton-coupled Electron Transfer | We have carried out an electrochemical and theoretical study on the reactivity of 1,2-, 1,3-, and 1,4-dihydroxynaphthalenes (1<i>n</i>H<sub>2</sub>NQ, <i>n</i> = 2, 3, 4) toward electrogenerated superoxide radical anion (O<sub>2</sub><sup>•−</sup>) in <i>N</i>,<i>N</i>-dimethylformamide. Cyclicvoltammetry and in situ e... | Tatsushi Nakayama; Uno Bunji | Theoretical and Computational Chemistry; Physical Chemistry; Analytical Chemistry; Analytical Chemistry - General; Electrochemical Analysis; Electrochemistry - Mechanisms, Theory & Study | CC BY NC ND 4.0 | CHEMRXIV | 2022-04-11 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62503c615b90093a95083d4e/original/reactivities-of-1-2-1-3-and-1-4-dihydroxynaphthalenes-toward-electrogenerated-superoxide-in-n-n-dimethylformamide-through-proton-coupled-electron-transfer.pdf |
60c750859abda2e498f8da59 | 10.26434/chemrxiv.13028192.v1 | A Single Point Mutation Converts a Proton-pumping Rhodopsin into a Turn-on Fluorescent Sensor for Chloride | <p>The visualization of chloride in living cells with fluorescent sensors is linked to our ability to design hosts that can overcome the energetic penalty of desolvation to bind chloride in water. Fluorescent proteins can be used as biological supramolecular hosts to address this fundamental challenge. Here, we showcas... | Jasmine Tutol; Jessica Lee; Hsichuan Chi; Farah Faizuddin; Sameera Abeyrathna; Qin Zhou; Faruck Morcos; Gabriele Meloni; Sheel Dodani | Supramolecular Chemistry (Org.); Imaging; Spectroscopy (Anal. Chem.); Bioinorganic Chemistry; Sensors; Biochemistry; Bioengineering and Biotechnology | CC BY NC ND 4.0 | CHEMRXIV | 2020-10-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c750859abda2e498f8da59/original/a-single-point-mutation-converts-a-proton-pumping-rhodopsin-into-a-turn-on-fluorescent-sensor-for-chloride.pdf |
63651df4ee31864b167f691c | 10.26434/chemrxiv-2022-dv25j | 4D Printed Biocompatible Magnetic Composite for Minimally Invasive Deployable Structures | 4D printing of shape memory polymers (SMPs) and composites has been realized for a multitude of applications spanning healthcare, soft robotics, environment, space, etc. However, demonstrating such materials for in vivo applications has not been possible to a large extent due to the unavailability of suitable materials... | Saswat Choudhury; Akshat Joshi; Debayan Dasgupta; Ambarish Ghosh; Sonal Asthana; Kaushik Chatterjee | Materials Science; Polymer Science; Nanoscience; Composites; Magnetic Materials; Materials Processing | CC BY NC 4.0 | CHEMRXIV | 2022-11-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63651df4ee31864b167f691c/original/4d-printed-biocompatible-magnetic-composite-for-minimally-invasive-deployable-structures.pdf |
65f80db166c138172938cd83 | 10.26434/chemrxiv-2023-gmpmg-v2 | Predicting Redox Potentials by Graph-Based Machine Learning Methods | The evaluation of oxidation and reduction potentials is a pivotal task in various chemical fields. However, their accurate prediction by theoretical computations, which is a complementary task and sometimes the only alternative to experimental measurement, may be often resource-intensive and time-consuming. This paper ... | Linlin Jia; Éric Brémond; Larissa Zaida; Benoit Gaüzere; Vincent Tognetti; Laurent Joubert | Theoretical and Computational Chemistry; Artificial Intelligence | CC BY NC ND 4.0 | CHEMRXIV | 2024-03-19 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65f80db166c138172938cd83/original/predicting-redox-potentials-by-graph-based-machine-learning-methods.pdf |
62b99d855983a9ad63713190 | 10.26434/chemrxiv-2022-6xln5 | Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials | First-principles crystal structure prediction (CSP) is the most powerful approach for materials discovery, enabling the prediction and evaluation of properties of new solid phases based only on a diagram of their underlying components. Here, we present the first CSP-based discovery of metal-organic frameworks (MOFs), o... | Yizhi Xu; Joseph M. Marrett; Hatem M. Titi; James P. Darby; Andrew J. Morris; Tomislav Friščić; Mihails Arhangelskis | Theoretical and Computational Chemistry; Theory - Computational; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2022-06-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62b99d855983a9ad63713190/original/experimentally-validated-ab-initio-crystal-structure-prediction-of-novel-metal-organic-framework-materials.pdf |
60c74cab4c89191a26ad3695 | 10.26434/chemrxiv.11881542.v2 | Enlighten2: Molecular Dynamics Simulations of Protein-Ligand Systems Made Accessible | <div>Motivation: Experimental structural data can allow detailed insight into protein structure and protein-ligand interactions, which is crucial for many areas of bioscience, including drug design and enzyme engineering. Typically, however, little more than a static picture of protein-ligand interactions is obtained, ... | Kirill Zinovjev; Marc W. van der Kamp | Bioinformatics and Computational Biology; Computational Chemistry and Modeling | CC BY 4.0 | CHEMRXIV | 2020-06-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74cab4c89191a26ad3695/original/enlighten2-molecular-dynamics-simulations-of-protein-ligand-systems-made-accessible.pdf |
643e817583fa35f8f6d8ac7c | 10.26434/chemrxiv-2023-52t9s-v2 | Charge transport in perovskite solar cells – a material interface study of transition metal chalcogenides with MAPbX3 | Hetero junctions are expected to show an induced electric field generation at their material interface/s that influences the exci-ton separation and transport in solar cell devices. Since Perov-skite Solar cells (PSCs) having multi material junction interfac-es in their configurations, their performance is inevitably i... | Sri K M; Aijun Du; Salvy P. Russo | Theoretical and Computational Chemistry; Materials Science; Nanoscience | CC BY NC ND 4.0 | CHEMRXIV | 2023-04-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/643e817583fa35f8f6d8ac7c/original/charge-transport-in-perovskite-solar-cells-a-material-interface-study-of-transition-metal-chalcogenides-with-ma-pb-x3.pdf |
6527eddfbda59ceb9a6df970 | 10.26434/chemrxiv-2023-8f8n8 | Moisture-Assisted Hydroboration of Nitriles and Conversion Thereof to N-Heterocyles and N-Containing Derivatives | The recent revelation of hidden-borane catalysis has revolutionized the field of catalytic hydroboration in organic synthesis. Many nucleophilic reaction promoters, previously believed to be the catalysts, in fact primarily facilitated the formation of borane (BH3), which subsequently acted as the true catalyst. This r... | Hoai Son Doan; Khanh Binh Mai; Thanh Vinh Nguyen | Organic Chemistry; Catalysis; Organic Compounds and Functional Groups; Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2023-10-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6527eddfbda59ceb9a6df970/original/moisture-assisted-hydroboration-of-nitriles-and-conversion-thereof-to-n-heterocyles-and-n-containing-derivatives.pdf |
60c74169bb8c1ab6be3d9f47 | 10.26434/chemrxiv.8049938.v1 | Biodegradable Hybrid Block Copolymer – Lipid Vesicles as Potential Drug Delivery Systems | <p>The anticipated benefits of nano-formulations
for drug delivery are well known: for nanomedicines to achieve this potential,
new materials are required with predictive and tuneable properties. Excretion
of excipients following delivery is advantageous to minimise the possibility of
adverse effects; biodegradability ... | Sanobar Khan; James McCabe; Kathryn Hill; Paul Beales | Biopolymers; Drug delivery systems; Polymer blends; Nanostructured Materials - Nanoscience; Bioengineering and Biotechnology | CC BY NC ND 4.0 | CHEMRXIV | 2019-04-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74169bb8c1ab6be3d9f47/original/biodegradable-hybrid-block-copolymer-lipid-vesicles-as-potential-drug-delivery-systems.pdf |
62f507b9a014474ea5b3da32 | 10.26434/chemrxiv-2022-xgdnx | Organic Near Infrared Photothermal Materials with Temperatures up to 450 oC Constructed by Cycloaddition-Retroelectrocyclization Click Reaction | Organic photothermal materials, especially those with near-infrared (NIR) absorbance and excellent photothermal properties, have attracted considerable attention for applications in energy conversion and biomedical therapy. In generally, synthesis of above organic photothermal materials require the use of high temperat... | Pengbo Han; Guiquan Zhang; He Xu; Rong Hu; Anjun Qin; Ben Zhong Tang | Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2022-08-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62f507b9a014474ea5b3da32/original/organic-near-infrared-photothermal-materials-with-temperatures-up-to-450-o-c-constructed-by-cycloaddition-retroelectrocyclization-click-reaction.pdf |
60c73cc94c891981e9ad1af3 | 10.26434/chemrxiv.14727573.v1 | Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost | Recent concurrent advances in methodology development, computer hardware and simulation software has transformed our ability to make practical, quantitative predictions of relative ligand binding affinities to guide rational drug design. In the past, these calculations have been hampered by the lack of affordable softw... | Tai-Sung Lee; Hsu-Chun Tsai; Abir Ganguly; Timothy J Giese; Darrin M. York | Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2021-06-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73cc94c891981e9ad1af3/original/robust-efficient-and-automated-methods-for-accurate-prediction-of-protein-ligand-binding-affinities-in-amber-drug-discovery-boost.pdf |
64c2b96b658ec5f7e5489081 | 10.26434/chemrxiv-2023-j9h92 | The Challenge of Balancing Model Sensitivity and Robustness in Predicting Yields: A Benchmarking Study of Amide Coupling Reactions | Accurate prediction of reaction yield is the holy grail for computer-assisted synthesis, but current models have failed to generalize to large literature datasets. To understand the causes and inspire future design, we systematically benchmarked the yield prediction task. We carefully curated and augmented a literature... | Zhen Liu; Yurii S. Moroz; Olexandr Isayev | Theoretical and Computational Chemistry; Physical Chemistry; Organic Chemistry; Organic Synthesis and Reactions; Physical Organic Chemistry; Quantum Mechanics | CC BY NC 4.0 | CHEMRXIV | 2023-07-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64c2b96b658ec5f7e5489081/original/the-challenge-of-balancing-model-sensitivity-and-robustness-in-predicting-yields-a-benchmarking-study-of-amide-coupling-reactions.pdf |
65bbe2dee9ebbb4db9757a3a | 10.26434/chemrxiv-2024-1td17 | Leveraging Temperature-Dependent (Electro)Chemical Kinetics for High-Throughput Flow Battery Characterization | The library of redox-active organics that are potential candidates for electrochemical energy storage in flow batteries is exceedingly vast, necessitating high-throughput characterization of molecular lifetimes. Demonstrated extremely stable chemistries require accurate yet rapid cell cycling tests, a demand often frus... | Eric Fell; Thomas George; Yan Jing; Roy Gordon; Michael Aziz | Energy; Energy Storage | CC BY NC 4.0 | CHEMRXIV | 2024-02-02 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65bbe2dee9ebbb4db9757a3a/original/leveraging-temperature-dependent-electro-chemical-kinetics-for-high-throughput-flow-battery-characterization.pdf |
62d13b137aab588480bfc092 | 10.26434/chemrxiv-2022-wl2h1 | The Effect of Cation Exchange on the Pore Geometry of Zeolite L | Zeolites with the LTL framework topology are attractive materials for use in optoelectronics, gas adsorption and as chemical reactors. This is due to their unique, one-dimensional (1D) channel systems which are large enough to act as hosts for organic dye molecules and other guest materials. Here, we use high-resolutio... | Lisa Price; Zoe Jones; Antony Nearchou ; Gavin Stenning ; Daniel Nye ; Asel Sartbaeva | Materials Science; Nanostructured Materials - Materials | CC BY 4.0 | CHEMRXIV | 2022-07-15 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62d13b137aab588480bfc092/original/the-effect-of-cation-exchange-on-the-pore-geometry-of-zeolite-l.pdf |
6710cc6c51558a15ef537212 | 10.26434/chemrxiv-2024-g248c | Hydrogenation of Organic Molecules via Direct Mechanocatalysis | Mechanochemical hydrogenation of unsaturated C-C and C-O, as well as N-O and C-X bonds is successfully achieved without the use of solvents, ligands, or catalyst powders via ball milling. A variety of catalysts are electroplated onto the walls of the milling vessel, allowing for simple recycling and reuse of the cataly... | Maike Mayer; Maximilian Wohlgemuth; Sven Graetz; Lars Borchardt | Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Heterogeneous Catalysis | CC BY NC 4.0 | CHEMRXIV | 2024-10-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6710cc6c51558a15ef537212/original/hydrogenation-of-organic-molecules-via-direct-mechanocatalysis.pdf |
66825eb3c9c6a5c07adedf7e | 10.26434/chemrxiv-2024-4nscw | Facile access to heterobimetallic MII/CuI complexes with a multichelate platform and their response towards CO2RR. | We describe the selective formation of heterobimetallic complexes, exploiting the coordination trends of the developed bis-terpyridyl trans-1,2-cyclohexadiamine platform (L) towards tetrakisacetonitrile transition metal precursors, [M(MeCN)4][BF4]2, M = Fe or Ni, and [Cu(MeCN)4][BF4]. The four species obtained are stru... | Samantha L. Peralta-Arriaga; Carlos García Bellido; Miguel Angel Martín-Neri; Francisco José Fernández-de-Córdova; Marc Robert; Orestes Rivada Wheelaghan | Inorganic Chemistry; Coordination Chemistry (Inorg.); Electrochemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-07-02 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66825eb3c9c6a5c07adedf7e/original/facile-access-to-heterobimetallic-mii-cu-i-complexes-with-a-multichelate-platform-and-their-response-towards-co2rr.pdf |
63ebcf0a9da0bc6b33ee99a4 | 10.26434/chemrxiv-2022-pbt49-v3 | Large Decrease in Melting Point of Benzoquinones via High-n Eutectic Mixing Predicted by a Regular Solution Model | Decreasing the melting point (Tm) of a mixture is of interest in cryopreservatives, molten salts, and battery electrolytes. One general strategy to decrease Tm, exemplified by deep eutectic solvents, is to mix components with favorable (negative) enthalpic interactions. We demonstrate a complementary strategy to decre... | Antonio Baclig; Devi Ganapathi; Victoria Ng; Emily Penn; Jonathan Saathoff; William Chueh | Physical Chemistry; Materials Science; Thermodynamics (Physical Chem.); Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-02-15 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63ebcf0a9da0bc6b33ee99a4/original/large-decrease-in-melting-point-of-benzoquinones-via-high-n-eutectic-mixing-predicted-by-a-regular-solution-model.pdf |
62f58797180373f509a248e3 | 10.26434/chemrxiv-2022-rvxzx | Convenient Confinement: Interplay of Solution Conditions and Graphene Oxide Film Structure on Rare Earth Separations | Graphene oxide (GO) membranes are excellent candidates for a range of applications, including rare earth separations and radionuclide decontamination. Membrane performance varies widely under different conditions, as water and ion interactions with the membrane are strongly affected by small system changes. Feed soluti... | Amanda J. Carr; Seung Eun Lee; Raju R. Kumal; Wei Bu; Ahmet Uysal | Nanoscience; Nanostructured Materials - Nanoscience | CC BY NC ND 4.0 | CHEMRXIV | 2022-08-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62f58797180373f509a248e3/original/convenient-confinement-interplay-of-solution-conditions-and-graphene-oxide-film-structure-on-rare-earth-separations.pdf |
662f451f418a5379b0012795 | 10.26434/chemrxiv-2024-t8882 | Solvmate - A hybrid physical/ML approach to solvent recommendation leveraging a rank-based problem framework | The solubility in a given organic solvent is a key parameter in the synthesis, analysis and chemical processing of an active pharmaceutical ingredient. In this work, we introduce a new tool for organic solvent recommendation that ranks possible solvent choices requiring only the SMILES representation of the solvents an... | Jan Wollschläger; Floriane Montanari | Theoretical and Computational Chemistry; Organic Chemistry; Computational Chemistry and Modeling; Machine Learning; Chemoinformatics - Computational Chemistry | CC BY NC 4.0 | CHEMRXIV | 2024-04-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/662f451f418a5379b0012795/original/solvmate-a-hybrid-physical-ml-approach-to-solvent-recommendation-leveraging-a-rank-based-problem-framework.pdf |
67b0b89881d2151a029c72c7 | 10.26434/chemrxiv-2025-x0q3g | An In-Silico Study on Transient Enzyme Diffusion and Adsorption within Lignocellulosic Biomass using a Multi-Scale Model | Diffusion of hydrolytic enzymes into biomass particles is a potential limiting step, which has yet to be studied in detail separate from intrinsic hydrolysis kinetics. We developed and applied a pore-enzyme diffusion model for both adsorbing and non-adsorbing enzymes and coupled them to reactor-level mass balance equat... | Saketh Merugu; David Shonnard | Biological and Medicinal Chemistry; Chemical Engineering and Industrial Chemistry; Agriculture and Food Chemistry; Bioengineering and Biotechnology; Reaction Engineering; Transport Phenomena (Chem. Eng.) | CC BY NC ND 4.0 | CHEMRXIV | 2025-02-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67b0b89881d2151a029c72c7/original/an-in-silico-study-on-transient-enzyme-diffusion-and-adsorption-within-lignocellulosic-biomass-using-a-multi-scale-model.pdf |
638f961b14d92d1b1da34965 | 10.26434/chemrxiv-2022-zm0kr | Understanding How Metal-Ligand Coordination Enables Solvent Free Ionic Conductivity in PDMS | Ionically conductive polymers are commonly made of monomers containing high polarity moieties to promote high ion dissociation, like poly(ethylene oxide) (PEO), polyvinylidene difluoride (PVDF), poly(vinyl alcohol) (PVA). However, the glass transition temperature ($T_g$) of these polymers are relatively high, and there... | Xinyue Zhang; Jinyue Dai; Max Tepermeister; Jingjie Yeo; Meredith Silberstein | Theoretical and Computational Chemistry; Materials Science; Organometallic Chemistry; Aggregates and Assemblies; Electrochemistry - Organometallic; Ligands (Organomet.) | CC BY 4.0 | CHEMRXIV | 2022-12-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/638f961b14d92d1b1da34965/original/understanding-how-metal-ligand-coordination-enables-solvent-free-ionic-conductivity-in-pdms.pdf |
66fc255351558a15efb79776 | 10.26434/chemrxiv-2024-gwrzq | Technoeconomic Insights into Metal Hydrides for Stationary Hydrogen Storage | Metal hydrides (MHs) are promising candidates for hydrogen storage due to their high volumetric energy densities and safety features. Recent developments suggest hydride systems can cycle and operate at pressures and temperatures favorable coupling with fuel cells for stationary long-duration energy storage application... | Xinyi Wang; Peng Peng; Matthew Witman; Vitalie Stavila; Mark Allendorf; Hanna Breunig | Energy; Energy Storage | CC BY NC ND 4.0 | CHEMRXIV | 2024-10-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66fc255351558a15efb79776/original/technoeconomic-insights-into-metal-hydrides-for-stationary-hydrogen-storage.pdf |
60c7436a0f50db0db4395ecf | 10.26434/chemrxiv.9121739.v1 | Visualized Spontaneous Molecular Directed Motion in Solid State | The real-time <a>monitoring of</a> spontaneous molecular directed motion is a highly important but very challenging task. In this work, a rod-like
<a>aggregation-induced emission</a> (AIE) molecule of
salicylaldehyde 4-butoxyaniline Schiff base (<b>SBA</b>) was deliberately
designed and facilely synthesized, which exhi... | Jianxun Liu; Chang Xing; Donghui Wei; Cuiping Yang; Qiuchen Peng; Hongwei Hou; Yuanyuan Li; Kai Li | Aggregates and Assemblies | CC BY NC ND 4.0 | CHEMRXIV | 2019-07-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7436a0f50db0db4395ecf/original/visualized-spontaneous-molecular-directed-motion-in-solid-state.pdf |
670d0de851558a15ef07c30d | 10.26434/chemrxiv-2024-4jzln | On the dependence of the catalytic activity of nickel ferrite nanoparticles in the oxidative dehydrogenation of 2-propanol on the crystallite size | Nickel ferrite spinel nanoparticles of different crystallite sizes were prepared in a glycine assisted sol-gel autocombustion reaction and characterised by powder x-ray diffraction, attenuated total reflection infrared spectroscopy, near ambient pressure x-ray photoelectron spectroscopy, nitrogen physisorption, hydroge... | Michael Pittenauer; Raffael Rameshan; Florian Schrenk; Chunlei Wang; Moritz Maximilian Joachim Eder; Gareth Parkinson; Christoph Rameshan; Karin Föttinger | Catalysis; Heterogeneous Catalysis | CC BY 4.0 | CHEMRXIV | 2024-10-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/670d0de851558a15ef07c30d/original/on-the-dependence-of-the-catalytic-activity-of-nickel-ferrite-nanoparticles-in-the-oxidative-dehydrogenation-of-2-propanol-on-the-crystallite-size.pdf |
616dfb19fb86192308fd2c7f | 10.26434/chemrxiv-2021-rn4p1 | Stability of oxidized states of ceria-supported PtOx particles under a wide range of gas-phase conditions | Nanostructured materials based on non-inert oxides CeO2 and PtyOx play a fundamental role in catalyst design. However, their characterization is often challenging due to their structural complexity and the tendency of the materials to change under reaction conditions. In this work, we combine calculations based on the ... | Jon Eunan Quinlivan Domínguez; Konstantin Neyman; Albert Bruix | Theoretical and Computational Chemistry; Materials Science; Nanoscience; Nanocatalysis - Catalysts & Materials; Nanostructured Materials - Nanoscience; Theory - Computational | CC BY 4.0 | CHEMRXIV | 2021-10-19 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/616dfb19fb86192308fd2c7f/original/stability-of-oxidized-states-of-ceria-supported-pt-ox-particles-under-a-wide-range-of-gas-phase-conditions.pdf |
675c0fbb085116a13346df8a | 10.26434/chemrxiv-2024-qb4mt | Cage Alkyl Carbenes Provide Experimental Evidence for Isotope-Controlled Selectivity | We report the gas-phase synthesis and reactivity of adamantylidene and pentacyclo[5.4.0.02.6.03.10.05.9]undecanylidene. The latter, a previously unreported carbene, represents only the second alkyl carbene spectroscopically characterized to date. The singlet carbenes were generated through irradiation of their corres... | Akkad Danho; Bastian Bernhardt; Dennis Gerbig; Marija Alešković; Peter Richard Schreiner | Theoretical and Computational Chemistry; Organic Chemistry; Physical Organic Chemistry | CC BY 4.0 | CHEMRXIV | 2024-12-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/675c0fbb085116a13346df8a/original/cage-alkyl-carbenes-provide-experimental-evidence-for-isotope-controlled-selectivity.pdf |
612c4a7fabeb630143c3aa1a | 10.26434/chemrxiv-2021-wq61q | Multistimuli Responsive Dynamic Effects in a One-Dimensional Coordination Polymer | The development of multistimuli receptive actuators demands rational combination of suitable functionalities. Achieving such actuating properties in a single crystalline material is a challenge. In spite of several investigation on photo-, thermo- and mechano- responsive crystals, single crystalline material displaying... | Bibhuti Bhusan Rath; Mayank Gupta; Jagadese J. Vittal | Materials Science; Inorganic Chemistry; Coordination Chemistry (Inorg.); Solid State Chemistry; Materials Chemistry; Crystallography – Inorganic | CC BY NC ND 4.0 | CHEMRXIV | 2021-08-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/612c4a7fabeb630143c3aa1a/original/multistimuli-responsive-dynamic-effects-in-a-one-dimensional-coordination-polymer.pdf |
64878f974f8b1884b733b447 | 10.26434/chemrxiv-2023-pj66w | Oxidation of Alcohols and Oxidative Cyclization of Diols
using NaBr and Selectfluor | We present protocols for the oxidation of alcohols and aldehydes and for the oxidative cyclization of diols
which use a combination of Selectfluor and NaBr. For most substrates, the optimal solvent system is a 1:1
mixture of CH3CN/H2O, but, in select cases, biphasic 1:1 mixtures of EtOAc/H2O or CH2Cl2/H2O are
superior.... | Shyam Sathyamoorthi; Harshit Joshi; Debobrata Paul | Organic Chemistry | CC BY 4.0 | CHEMRXIV | 2023-06-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64878f974f8b1884b733b447/original/oxidation-of-alcohols-and-oxidative-cyclization-of-diols-using-na-br-and-selectfluor.pdf |
64d9253469bfb8925ae0185e | 10.26434/chemrxiv-2023-l672b | Computational investigation of MAX as intercalation host for rechargeable aluminum-ion battery | Layered carbides and their analogs with MAX phase (general formula AMn+1Xn) have emerged as promising candidates for energy storage and conversion applications. One frontier for energy storage is using MAX as an Al-ion intercalation electrode. Given that many MAXs have their A sites being Al, the structure can potentia... | Lin Wang; Jingyang Wang; Bin Ouyang | Theoretical and Computational Chemistry; Energy; Computational Chemistry and Modeling; Chemoinformatics - Computational Chemistry; Energy Storage; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-08-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64d9253469bfb8925ae0185e/original/computational-investigation-of-max-as-intercalation-host-for-rechargeable-aluminum-ion-battery.pdf |
64496a1cdf78ec50156ec7fc | 10.26434/chemrxiv-2023-hsg0j | Rationalizing the Formation of Porosity in Mechanochemically-Synthesized Polymers | In this study, we present a matrix of 144 mechanochemically synthesized polymers. All polymers were constructed by the solvent free Friedel Crafts polymerization approach, employing 16 aryl containing monomers and 9 halide containing linkers, which were processed in a high speed ball mill. This Polymer Matrix was utili... | Annika Krusenbaum; Steffi Krause Hinojosa; Sven Fabig; Valentin Becker; Sven Graetz; Lars Borchardt | Polymer Science; Organic Polymers; Polymerization (Polymers); Materials Chemistry | CC BY NC 4.0 | CHEMRXIV | 2023-04-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64496a1cdf78ec50156ec7fc/original/rationalizing-the-formation-of-porosity-in-mechanochemically-synthesized-polymers.pdf |
65a315279138d23161da7677 | 10.26434/chemrxiv-2024-f594p | Multigram Synthesis of 4,4-disubstituted-3-oxopyrrolidones – efficient starting material for diverse 3 functionalized pyrrolidones | The practical rapid development of chemical leads for drug discovery is strongly dependent on scalable procedures for building block synthesis. N-heterocyclic moieties, especially unsaturated ones, remain essential tools in the hands of screening and medicinal chemists. Here, we report four novel chemical block familie... | Semen Bondarenko; Anatolii Fedorchenko; Pavlo Novosolov; Oleksandr Marchenko; Anton Hanopolskyi; Yulian Volovenko; Dmytro Volochnyuk; Serhiy Ryabukhin | Organic Chemistry; Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2024-01-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65a315279138d23161da7677/original/multigram-synthesis-of-4-4-disubstituted-3-oxopyrrolidones-efficient-starting-material-for-diverse-3-functionalized-pyrrolidones.pdf |
634d063686473a0c6c15c73a | 10.26434/chemrxiv-2022-x468n-v2 | ReNeGate: Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis | Exploration of the chemical reaction space of chemical transformations in multicomponent mixtures is a challenge for modern computational protocols. In order to remove expert bias from mechanistic studies and to discover new chemistries, an automated graph-theoretical methodology is proposed to provide mechanistic anal... | Ali Hashemi; Sana Bougueroua; Marie-Pierre Gaigeot; Evgeny Pidko | Theoretical and Computational Chemistry; Catalysis; Computational Chemistry and Modeling; Theory - Computational; Homogeneous Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2022-10-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/634d063686473a0c6c15c73a/original/re-ne-gate-reaction-network-graph-theoretical-tool-for-automated-mechanistic-studies-in-computational-homogeneous-catalysis.pdf |
642b01aedb1a20696e76d6ca | 10.26434/chemrxiv-2023-2gkr3 | Improved label-free quantification of intact proteoforms using field asymmetric ion mobility spectrometry | The high-throughput quantification of intact proteoforms using a label-free approach is typically performed on proteins in the 0-30 kDa mass range extracted from whole cell or tissue lysates. Unfortunately, even when high-resolution separation of proteoforms is achieved by either high performance liquid chromatography ... | Jake T. Kline; Michael W. Belford; Jingjing Huang; Joseph B. Greer; David Bergen; Ryan T. Fellers; Sylvester M. Greer; David M. Horn; Vlad Zabrouskov; Romain Huguet; Cornelia L. Boeser; Kenneth R. Durbin; Luca Fornelli | Analytical Chemistry; Mass Spectrometry | CC BY NC ND 4.0 | CHEMRXIV | 2023-04-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/642b01aedb1a20696e76d6ca/original/improved-label-free-quantification-of-intact-proteoforms-using-field-asymmetric-ion-mobility-spectrometry.pdf |
66589f1821291e5d1daae723 | 10.26434/chemrxiv-2023-3fldg-v4 | Streamlined Synthesis of Eudesmane Sesquiterpenoids through Site-switchable Olefin Functionalization Strategy | Herein, we demonstrate a concise synthesis of oxidized eudesmanes using a late-stage site-selective olefin functionalization strategy. To implement this strategy, we synthesized a common intermediate comprising two identical olefins within a hydroxy-carrying eudesmane core via an asymmetric tandem Michael addition and ... | Ashutosh Panigrahi ; KIRAN KUMAR PULUKURI | Organic Chemistry; Natural Products; Organic Synthesis and Reactions | CC BY NC 4.0 | CHEMRXIV | 2024-05-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66589f1821291e5d1daae723/original/streamlined-synthesis-of-eudesmane-sesquiterpenoids-through-site-switchable-olefin-functionalization-strategy.pdf |
6435e0490784a63aeef3d67f | 10.26434/chemrxiv-2022-gthrk-v2 | Light-mediated synthesis of aliphatic anhydrides by Cu-catalyzed carbonylation of alkyl halides | Acid anhydrides are valuable in the chemical industry for their role in synthesizing polymers, pharmaceuticals, and other commodities, but their syntheses often involve multiple steps with precious metal catalysts. The simplest anhydride, acetic anhydride, is currently produced by two Rh-catalyzed carbonylation reactio... | Pinku Tung; Neal Mankad | Organic Chemistry; Catalysis; Organometallic Chemistry; Photocatalysis; Catalysis; Small Molecule Activation (Organomet.) | CC BY NC ND 4.0 | CHEMRXIV | 2023-04-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6435e0490784a63aeef3d67f/original/light-mediated-synthesis-of-aliphatic-anhydrides-by-cu-catalyzed-carbonylation-of-alkyl-halides.pdf |
66f42ed651558a15ef15c33f | 10.26434/chemrxiv-2024-nbcsr | Wavelength-Selective Reactivity of Iron(III) Halide Salts in Photocatalytic C–H Functionalization | The utility of halogen radicals in hydrocarbon functionalization extends from early examples of photochemical halogenation to recent reports using photoredox catalysis with iridium complexes and simple transition metals salts such as FeCl3. The majority of these methods (uncatalyzed and iron-catalyzed) require UV light... | Cory Ludwig; Isiaka Owolabi; Logan Evans; Gabriel Smith; Alexander Ramos; James Shepherd; David Martin | Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Photocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2024-09-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66f42ed651558a15ef15c33f/original/wavelength-selective-reactivity-of-iron-iii-halide-salts-in-photocatalytic-c-h-functionalization.pdf |
64c129e2ce23211b209636b7 | 10.26434/chemrxiv-2023-qxf1q | Amorphization of different furosemide polymorphic forms during ball milling: tracking solid-to-solid phase transformations | Ball milling is used, not only to reduce the particle size of pharmaceutical powders, but also to induce changes in the physical properties of drugs. In this work we prepared three crystal forms of furosemide (forms Ⅰ, Ⅱ, and Ⅲ) and studied their solid phase transformations during ball milling. Powder X-ray diffraction... | Mengwei Wang; Junbo Gong; Thomas Rades; Inês C. B. Martins | Physical Chemistry; Materials Science; Materials Processing; Structure | CC BY NC ND 4.0 | CHEMRXIV | 2023-07-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64c129e2ce23211b209636b7/original/amorphization-of-different-furosemide-polymorphic-forms-during-ball-milling-tracking-solid-to-solid-phase-transformations.pdf |
669e075c01103d79c5187252 | 10.26434/chemrxiv-2024-zz2r0 | Photocatalytic Silylation of Aryl Alkynoates: Synthesis of Silylated Coumarins | We report a highly efficient protocol for the synthesis of 3-silyl coumarins using hydrosilanes as the silyl radical source with aryl alkynoates. Readily prepared N-aminopyridinium salts act as hydrogen atom transfer reagents for generating silyl radicals under mild conditions via photoredox catalysis. The reaction pro... | SERMADURAI SELVAKUMAR; Ravikumar Ladumor; Sourav Samanta | Organic Chemistry; Photochemistry (Org.) | CC BY NC ND 4.0 | CHEMRXIV | 2024-07-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/669e075c01103d79c5187252/original/photocatalytic-silylation-of-aryl-alkynoates-synthesis-of-silylated-coumarins.pdf |
676e0446fa469535b9ec2a08 | 10.26434/chemrxiv-2024-gcmnn-v2 | Effective Volume Correction for Lennard-Jones Static Potential Matching on Coarse-Graining Small Molecules | Coarse-grained (CG) models have been widely employed in simulating the functionality of complex systems due to their lower computational demand, and the accuracy of their simulation outcomes critically depends on their parameters. In the previous study, we developed a general CG potential matching method called the Len... | Qingdong Zhu; Yuwei Zhang; Fei Xia | Theoretical and Computational Chemistry; Computational Chemistry and Modeling; Theory - Computational | CC BY 4.0 | CHEMRXIV | 2024-12-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/676e0446fa469535b9ec2a08/original/effective-volume-correction-for-lennard-jones-static-potential-matching-on-coarse-graining-small-molecules.pdf |
63dac570d8f55fd0aa9be409 | 10.26434/chemrxiv-2023-51dxc | A Simple Topology-based Model for Predicting Activation Barriers of Chemical Reactions at 0 K | This works exploits two topological concepts for developing a model capable of predicting activation energies at 0 K. Experimental barriers of 17 exergonic reactions were fit via simple linear regression analysis, leading to the model which accurately predicted activation energy of both organic and organometallic rea... | Leandro Henríquez | Theoretical and Computational Chemistry; Physical Chemistry; Energy | CC BY NC ND 4.0 | CHEMRXIV | 2023-02-02 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63dac570d8f55fd0aa9be409/original/a-simple-topology-based-model-for-predicting-activation-barriers-of-chemical-reactions-at-0-k.pdf |
630b693358843b6bbaa09a41 | 10.26434/chemrxiv-2022-1rgh4 | Fatty acid capped, metal oxo clusters as smallest conceivable nanocrystal prototypes | Metal oxo clusters of the type \ce{M6O4(OH)4(RCOO)12} (M = Zr of Hf) are valuable building blocks for material science. Here, we develop them as smallest conceivable nanocrystal prototypes. We synthesize a series of zirconium and hafnium oxo clusters with ligands that are typically used to stabilize oxide nanocrystal... | Dietger Van den Enyden; Rohan Pokratath; Jikson Pulparayil Mathew; Eline Goossens; Klaartje De Buysser; Jonathan De Roo | Inorganic Chemistry; Coordination Chemistry (Inorg.); Spectroscopy (Inorg.); Materials Chemistry; Crystallography – Inorganic | CC BY 4.0 | CHEMRXIV | 2022-08-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/630b693358843b6bbaa09a41/original/fatty-acid-capped-metal-oxo-clusters-as-smallest-conceivable-nanocrystal-prototypes.pdf |
60c75462337d6c3783e28a31 | 10.26434/chemrxiv.13633301.v1 | Ligand Rearrangement Leads to Tetrahydrothiophene-Functionalized N,S-Heterocyclic Carbene Palladium(II) Complexes | Tetrahydrothiophene-functionalized <i>N</i>,<i>S</i>-heterocyclic carbene palladium(II) complexes are synthesized through an unexpected rearrangement that proceeds with palladium(II) trifluoroacetate and not with palladium(II) acetate, palladium(II) bromide, or palladium(II) chloride. A series of these complexes were i... | Andrew Romine; Matthew Demer; Milan Gembicky; Arnold L. Rheingold; Keary Engle | Organic Compounds and Functional Groups; Coordination Chemistry (Organomet.); Ligand Design; Transition Metal Complexes (Organomet.) | CC BY NC ND 4.0 | CHEMRXIV | 2021-01-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75462337d6c3783e28a31/original/ligand-rearrangement-leads-to-tetrahydrothiophene-functionalized-n-s-heterocyclic-carbene-palladium-ii-complexes.pdf |
66f9edbb51558a15ef8985eb | 10.26434/chemrxiv-2024-53l7j | Chiral Phosphoric Acid-Catalyzed Asymmetric Synthesis of Axially Chiral Arylpyrazole | A chiral phosphoric acid-catalyzed efficient, operationally simple, general method for straightforward syntheses of axially chiral arylpyrazole employing 3-aryl-5-aminopyrazoles reacting with azonaphthalenes was firstly reported. A wide variety of axially chiral heterobiaryl diamines in generally good yields with excel... | Shi-Wu Li; Yu Qi; Shujun Tong; Jiaqi Pu | Organic Chemistry; Stereochemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-10-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66f9edbb51558a15ef8985eb/original/chiral-phosphoric-acid-catalyzed-asymmetric-synthesis-of-axially-chiral-arylpyrazole.pdf |
679724d7fa469535b9027ba6 | 10.26434/chemrxiv-2025-qw32n | Theoretical Calculation of Paternó-Büchi reaction between methanal and (2,2-dimethyl-1,3-dioxan-5-ylidene)methanamine in twisted-boat conformation | This paper is investigated the Paternó-Büchi reaction between methanal and (2,2-dimethyl-1,3-dioxan-5-ylidene)methanamine. The conformer is twisted boat dominant and hence affect the stereochemistry of the product. | Ka Wa Fan | Theoretical and Computational Chemistry; Organic Chemistry; Physical Organic Chemistry; Stereochemistry | CC BY NC ND 4.0 | CHEMRXIV | 2025-01-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/679724d7fa469535b9027ba6/original/theoretical-calculation-of-paterno-buchi-reaction-between-methanal-and-2-2-dimethyl-1-3-dioxan-5-ylidene-methanamine-in-twisted-boat-conformation.pdf |
638d884744ccbcb23f0e63fe | 10.26434/chemrxiv-2022-p3w88 | Central role of entropy in thermodynamics | Providing a simple description of entropy as the foundation of thermodynamics is necessary for researchers in explaining physical phenomena in the universe. Here we dive deep into the meaning of entropy starting from the basics and ending with the Newton's second law of motion which may be rooted in a hidden dimension ... | Mohsen Farshad | Theoretical and Computational Chemistry; Physical Chemistry; Theory - Computational; Thermodynamics (Physical Chem.) | CC BY 4.0 | CHEMRXIV | 2022-12-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/638d884744ccbcb23f0e63fe/original/central-role-of-entropy-in-thermodynamics.pdf |
6422d09a62fecd2a83937199 | 10.26434/chemrxiv-2022-8khth-v2 | Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search | Computer-aided synthesis planning (CASP) aims to automatically learn organic reactivity from literature and perform retrosynthesis of unseen molecules. CASP systems must learn reactions sufficiently precisely to propose realistic disconnections while avoiding overfitting to leave room for diverse options, and explore p... | David Kreutter; Jean-Louis Reymond | Theoretical and Computational Chemistry; Organic Chemistry; Machine Learning; Artificial Intelligence; Chemoinformatics - Computational Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-03-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6422d09a62fecd2a83937199/original/multistep-retrosynthesis-combining-a-disconnection-aware-triple-transformer-loop-with-a-route-penalty-score-guided-tree-search.pdf |
65c3a2b6e9ebbb4db9dbf46c | 10.26434/chemrxiv-2024-d01vd | Development of a sampling protocol for collecting leaf surface material for multiphase chemistry studies | Plant leaves and water drops residing on them interact with atmospheric oxidants, impacting the deposition and emission of trace gases and mediating leaf damage from air pollution. Characterizing the chemical composition and reactivity of the water-soluble material on leaf surfaces is thus essential for improving our u... | Rachele Ossola; Rose K. Rossell; Mj Riches; Cameron Osburn; Delphine Farmer | Earth, Space, and Environmental Chemistry; Atmospheric Chemistry; Environmental Science; Hydrology and Water Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-02-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65c3a2b6e9ebbb4db9dbf46c/original/development-of-a-sampling-protocol-for-collecting-leaf-surface-material-for-multiphase-chemistry-studies.pdf |
60c740c9ee301cd872c78b01 | 10.26434/chemrxiv.7834907.v1 | Computational Study of Absorption Spectra of Eumelanin Constituents: Key Role of Oxidized Species in the Red Edge Absorption | We have computed the vertical absorption of the
basic components of eumelanin, oligomers of 5,6-dihydroxyindole (DHI) and
5,6-dihydroxyindole-2-carboxylic acid (DHICA), at the TD-DFT level. Here we
present a preliminary report on the results for 73 DHI and 58 DHICA oligomers
that cover the structural and redox diversit... | Gerard Riesco; Aleix Casademont; Lluís Blancafort | Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2019-03-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c740c9ee301cd872c78b01/original/computational-study-of-absorption-spectra-of-eumelanin-constituents-key-role-of-oxidized-species-in-the-red-edge-absorption.pdf |
62a11cd4bb7519172f47c971 | 10.26434/chemrxiv-2022-99gl2 | Synthesis of 3-Borylated Cyclobutanols from Epihalohydrins or Epoxy Alcohol Derivatives | There is an increasing interest in cyclobutanes within the medicinal chemistry community. Therefore, methods to prepare cyclobutanes that contain synthetic handles for further elaboration are of interest. Herein, we report a new approach for the synthesis of 3-borylated cyclobutanols via a formal [3+1]-cycloaddition us... | Tyler McDonald; Sophie Rousseaux | Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Stereochemistry | CC BY NC ND 4.0 | CHEMRXIV | 2022-06-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62a11cd4bb7519172f47c971/original/synthesis-of-3-borylated-cyclobutanols-from-epihalohydrins-or-epoxy-alcohol-derivatives.pdf |
65325cf8c3693ca993b808f3 | 10.26434/chemrxiv-2023-79hb8 | Charge transfer in superbase n-type doping of PCBM induced by deprotonation | N-type electronic doping of organic semiconductors (OSCs) by using superbase compounds shows
high doping efficiency (Adv. Mater. 2023, 35, 2300084). While a deprotonation reaction is believed
to trigger the doping process, the detailed mechanism therein is not yet fully understood. In the
present work we theoretically ... | Chuanding Dong; Fabian Bauch; Yuanyuan Hu; Stefan Schumacher | Materials Chemistry | CC BY NC 4.0 | CHEMRXIV | 2023-10-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65325cf8c3693ca993b808f3/original/charge-transfer-in-superbase-n-type-doping-of-pcbm-induced-by-deprotonation.pdf |
60c73f61ee301c4d8ec788d7 | 10.26434/chemrxiv.7366973.v1 | Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design | <div><div><div><div><div><div><p>Datasets in the Natural Sciences are often curated with the goal of aiding scientific understanding and hence may not always be in a form that facilitates the application of machine learning. In this paper, we identify three trends within the fields of chemical reaction prediction and s... | Ryan-Rhys Griffiths; Philippe Schwaller; Alpha Lee | Organic Synthesis and Reactions; Machine Learning; Artificial Intelligence; Chemoinformatics - Computational Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 1970-01-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73f61ee301c4d8ec788d7/original/dataset-bias-in-the-natural-sciences-a-case-study-in-chemical-reaction-prediction-and-synthesis-design.pdf |
67b76a8d6dde43c908bd127a | 10.26434/chemrxiv-2025-cjq5h | Base-Promoted Dynamic Amide Exchange: Efficient Access to Isotopically Enriched Tertiary Amides | Amide isotope labeling is a crucial tool in drug discovery and development. However, current methods label the desired peptide bond in a multi-step fashion. This study presents novel strategies for amide isotope exchange through transamidation and amide metathesis. By optimizing reaction conditions and exploring substr... | Quentin Lemesre; Rémy Blieck; Antoine Sallustrau; Timothée D'Anfray; Frédéric Taran; Davide Audisio | Organic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2025-02-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67b76a8d6dde43c908bd127a/original/base-promoted-dynamic-amide-exchange-efficient-access-to-isotopically-enriched-tertiary-amides.pdf |
63e5de8ffcfb27a31f837e38 | 10.26434/chemrxiv-2023-1jsp4 | Adamantane-annulation to arenes: A simple strategy for property modulation of aromatic pi-systems | Peripheral structural modifications of arenes are widely used to control or improve the optoelectronic properties, molecular assembly, and stability of aromatic pi-materials as well as to explore new functions. However, known modifications are often tedious and complex; therefore, a simple yet powerful modification str... | Takaku Yoshihara; Hiroki Shudo; Akiko Yagi; Kenichiro Itami | Organic Chemistry; Organic Compounds and Functional Groups; Organic Synthesis and Reactions; Physical Organic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-02-10 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63e5de8ffcfb27a31f837e38/original/adamantane-annulation-to-arenes-a-simple-strategy-for-property-modulation-of-aromatic-pi-systems.pdf |
63594b2dac45c7ce2b99186c | 10.26434/chemrxiv-2022-qmvcg | X- and Q-band EPR with cryogenic amplifiers independent of sample temperature | Inspired by the success of NMR cryoprobes, we recently reported a leap in X-band EPR sensitivity by equipping an ordinary EPR probehead with a cryogenic low-noise microwave amplifier placed closed to the sample in the same cryostat [Šimėnas et al. J. Magn. Reson. 322, 106876 (2021)]. Here, we explore, theoretically and... | Vidmantas Kalendra; Justinas Turcak; Juras Banys; John J.L. Morton; Mantas Simenas | Physical Chemistry; Analytical Chemistry; Spectroscopy (Anal. Chem.); Spectroscopy (Physical Chem.) | CC BY NC 4.0 | CHEMRXIV | 2022-10-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63594b2dac45c7ce2b99186c/original/x-and-q-band-epr-with-cryogenic-amplifiers-independent-of-sample-temperature.pdf |
622b6f762d8374ee0b7e0c15 | 10.26434/chemrxiv-2022-k6l4p | H-atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with their Counter-Acting Effects on Barriers | Hydrogen atom abstraction (HAA) is central to life and its importance in synthetic chemistry continues to grow. Enzymes rely on HAA to trigger life-sustaining reaction cascades, and greener synthetic routes are attainable by in situ capture of the carbon-centered radicals generated by HAA. Despite the potential of HAA ... | Mauricio Maldonado-Domínguez; Martin Srnec | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Thermodynamics (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2022-03-15 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/622b6f762d8374ee0b7e0c15/original/h-atom-abstraction-reactivity-through-the-lens-of-asynchronicity-and-frustration-with-their-counter-acting-effects-on-barriers.pdf |
630f1b79eadd9a9acd8865bb | 10.26434/chemrxiv-2022-8lx76 | Reversible Dihydrogen Activation and Catalytic H/D Exchange with Group 10 Heterometallic Complexes | Reaction of a hexagonal planar palladium complex with a [PdMg3H3] core with H2 is reversible and leads to the formation of a new [PdMg2H4] tetrahydride species alongside an equivalent of a magnesium hydride co-product [MgH]. While the reversibility of this process prevented isolation and structural characterisation of ... | Martí Garçon; Andreas Phanopoulos; Andrew White; Mark Crimmin | Inorganic Chemistry; Catalysis; Organometallic Chemistry; Coordination Chemistry (Inorg.); Main Group Chemistry (Inorg.); Homogeneous Catalysis | CC BY 4.0 | CHEMRXIV | 2022-09-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/630f1b79eadd9a9acd8865bb/original/reversible-dihydrogen-activation-and-catalytic-h-d-exchange-with-group-10-heterometallic-complexes.pdf |
60c7457c0f50db9b8e396294 | 10.26434/chemrxiv.10032170.v1 | Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations | Hexagonal boron nitride nanosheets (h-BNNS), the isoelectric analog to graphene, have received much attention over the past decade due to their high thermal oxidative resistance, high bandgap, catalytic activity and low cost. The molecular functional groups that terminate boron and nitrogen zigzag and/or armchair edges... | Rick W. Dorn; Matthew J. Ryan; Tae-Hoon Kim; Tian Wei Goh; Patrick M. Heintz; Lin Zhou; Wenyu Huang; Aaron Rossini | Nanostructured Materials - Materials; Spectroscopy (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2019-10-25 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7457c0f50db9b8e396294/original/identifying-the-molecular-edge-termination-of-exfoliated-hexagonal-boron-nitride-nanosheets-with-solid-state-nmr-spectroscopy-and-plane-wave-dft-calculations.pdf |
649253ff24989702c2b0ad2a | 10.26434/chemrxiv-2023-pd83k | Photochemical CO2 Capture and Release in Water Enabled By Photoacid Under Visible Light | The urgency to address climate change and its environmental consequences demands the development of effective carbon capture technologies. The relationship between rising global temperatures and increased atmospheric CO2 levels necessitates innovative approaches for mitigating this critical issue. Here, we present a no... | Hyowon Seo; T. Alan Hatton | Energy; Chemical Engineering and Industrial Chemistry; Materials Chemistry | CC BY 4.0 | CHEMRXIV | 2023-06-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/649253ff24989702c2b0ad2a/original/photochemical-co2-capture-and-release-in-water-enabled-by-photoacid-under-visible-light.pdf |
67c17aaf81d2151a026b6f4a | 10.26434/chemrxiv-2025-0f2zg | Evaluating the performance and suitability of MIL-91(Ti) MOF for post-combustion carbon capture by vacuum pressure swing adsorption (VPSA) | A multiscale study was carried out to evaluate MIL-91 (Ti) sorbent for post-combustion CO2 capture in industrially relevant conditions. Initially, the process performance of the MOF was assessed using molecular simulated adsorption isotherms, which predicted an energy consumption of 1.65 MJ/kg and a productivity value ... | Shreenath Krishnamurthy; Nicolas Heymans; Mohammad Wahidduzzaman; Guillaume maurin; Shyamapada Nandi; Richard Blom; Marco Daturi; Debanjan Chakraborthy; Christian Serre; Georges Mouchaham; Guy De Weireld | Chemical Engineering and Industrial Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2025-03-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67c17aaf81d2151a026b6f4a/original/evaluating-the-performance-and-suitability-of-mil-91-ti-mof-for-post-combustion-carbon-capture-by-vacuum-pressure-swing-adsorption-vpsa.pdf |
60c74eaebdbb8929c2a39bf4 | 10.26434/chemrxiv.12787463.v1 | An Insight into the Interaction Between α-Ketoamide-Based Inhibitor and Coronavirus Main Protease: A Detailed in Silico Study | <div>
<p>The search for therapeutic drugs
that can neutralize the effects of COVID-2019 (SARS-CoV-2) infection is the
main focus of current research. The coronavirus main protease (M<sub>pro</sub>)
is an attractive target for anti-coronavirus drug design. Further, α-ketoamide is proved to be very
effective as a rever... | Snehasis Banerjee | Biochemistry; Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2020-08-11 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74eaebdbb8929c2a39bf4/original/an-insight-into-the-interaction-between-ketoamide-based-inhibitor-and-coronavirus-main-protease-a-detailed-in-silico-study.pdf |
65d2f9a866c1381729f6f0dd | 10.26434/chemrxiv-2024-m0cww-v3 | Point Sensor Networks Struggle to Detect and Quantify Short Controlled Releases at Oil and Gas Sites | This study evaluated multiple commercially available continuous monitoring (CM) point sensor network (PSN) solutions under single-blind controlled release testing conducted at operational upstream and midstream oil and natural gas (O&G) sites. During releases, PSNs reported site-level emission rate estimates of 0 kg/h ... | Rachel Elizabeth Day; Ethan Emerson; Clay Bell; Daniel Zimmerle | Energy | CC BY NC 4.0 | CHEMRXIV | 2024-02-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65d2f9a866c1381729f6f0dd/original/point-sensor-networks-struggle-to-detect-and-quantify-short-controlled-releases-at-oil-and-gas-sites.pdf |
67b6d480fa469535b91edba7 | 10.26434/chemrxiv-2025-sz07p | Metastable Sodium closo-Hydroborates for Low Temperature All-Solid-State Battery with Thick Cathode | All-solid-state batteries featuring a thick cathode layer paired with a high-capacity alloy anode offer enhanced energy density1,2 and reliable performance, even at subzero temperatures, can outperform their liquid-based counterparts. Enabling such technology requires a solid electrolyte with high ionic conductivity, m... | Jin An Sam Oh; Zihan Yu; Chen-Jui Huang; Phillip Ridley; Alex Liu; Tianren Zhang; Bingjoe Hwang; Kent Griffith; Shyue Ping Ong; Ying Shirley Meng | Materials Science; Inorganic Chemistry; Energy; Electrochemistry; Solid State Chemistry; Energy Storage | CC BY NC ND 4.0 | CHEMRXIV | 2025-02-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67b6d480fa469535b91edba7/original/metastable-sodium-closo-hydroborates-for-low-temperature-all-solid-state-battery-with-thick-cathode.pdf |
62468db98048827ce3009c3f | 10.26434/chemrxiv-2022-9gmxz | Engineering Highly Stable, Fluorescent and Non-toxic Cu Nanoclusters via Reaction Parameter Optimization | Metal Nanoclusters (NCs) composed of the least number of atoms (few to tens) became very attractive for their emerging properties owing to their ultrasmall size. Preparing copper nanoclusters (Cu NCs) in an aqueous medium with high emission properties, strong colloidal stability, and low toxicity has been a long-standi... | Kumar Babu Busi; Kotha Jyothi; Shamili Bandaru; Jyothi Priyanka Gantashala; Haseena Sheik; Keerti Bhamidipati; Nagaprasad Puvvada; Mahesh Kumar Ravva; Manjunatha Thondamal; Sabyasachi Chakrabortty | Biological and Medicinal Chemistry; Nanoscience; Nanostructured Materials - Nanoscience; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2022-04-04 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62468db98048827ce3009c3f/original/engineering-highly-stable-fluorescent-and-non-toxic-cu-nanoclusters-via-reaction-parameter-optimization.pdf |
60c74b9f702a9b40d618b49e | 10.26434/chemrxiv.12364121.v1 | A Kinetic View on Proximity-dependent Selectivity of Carbon Dioxide Reduction on Bifunctional Catalysts | Multifunctional catalysts with distinct functional
components are known to have much improved selectivity. However, the well-known
proximity-dependent selectivity observed in several high profile experiments is
yet to be understood. Here, we reveal that such dependence is closely
associated with the kinetics involved. ... | Huijun Jiang; Zhonghuai Hou; Yi Luo | Computational Chemistry and Modeling; Nanocatalysis - Reactions & Mechanisms | CC BY NC ND 4.0 | CHEMRXIV | 2020-05-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74b9f702a9b40d618b49e/original/a-kinetic-view-on-proximity-dependent-selectivity-of-carbon-dioxide-reduction-on-bifunctional-catalysts.pdf |
60e1e725e0330e4c5313ea4e | 10.26434/chemrxiv-2021-qh8zd | Development of Diazaborines as ROS Sensitive Linkers for the Construction of Stimuli-Responsive Antibody Drug Conjugates | Antibody-drug conjugates (ADCs) are a new class of therapeutics that combine the lethality of potent cytotoxic drugs with the targeting ability of antibodies to selectively deliver drugs to cancer cells. The synthesis of ADCs is challenging, and studies in this area show that their therapeutic effect is highly dependen... | Pedro Gois; João António; Joana Carvalho; Ana André; Joana Dias; Hélio Faustino; Ricardo Lopes; Luis Veiros; Gonçalo Bernardes; Frederico Silva | Biological and Medicinal Chemistry; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2021-07-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60e1e725e0330e4c5313ea4e/original/development-of-diazaborines-as-ros-sensitive-linkers-for-the-construction-of-stimuli-responsive-antibody-drug-conjugates.pdf |
626288e6368ab6ed95891e8b | 10.26434/chemrxiv-2022-0dkm2 | Enzyme-like reactivity for increasing selectivity in CO2 electrochemical reduction | The development of selective catalysts for the reduction of CO2 mostly focuses on electrocatalytic approaches and aims at increasing the selectivity of the reaction while keeping a high activity, which is difficult to achieve. Metalloporphyrins are good catalysts for CO2 reduction because they have favorable electronic... | Adarsh Koovakattil Surendran; Guilherme L. Tripodi; Eva Pluharova; Aleksandr Y. Pereverzev; Jeroen P. J. Bruekers; Johannes A. A. W. Elemans; Evert Jan Meijer; Jana Roithova | Theoretical and Computational Chemistry; Physical Chemistry; Catalysis; Electrocatalysis; Spectroscopy (Physical Chem.); Structure | CC BY NC 4.0 | CHEMRXIV | 2022-04-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/626288e6368ab6ed95891e8b/original/enzyme-like-reactivity-for-increasing-selectivity-in-co2-electrochemical-reduction.pdf |
62822e8b44bdd51f26650d67 | 10.26434/chemrxiv-2022-67s7p | Electrochemical Impedance Spectroscopy (EIS) Based Label-Free Immunosensors | Electrochemical Impedance Spectroscopy (EIS) is a surface sensitive technique which examines the impedance of an electrochemical cell over a range of frequencies. By immobilising an antigen or antibody to the electrode surface, EIS shows potential for highly specific and sensitive immunosensor performance. Following an... | Caoimhe Robinson; VUSLAT B. JUSKA; Alan O'Riordan | Analytical Chemistry; Analytical Chemistry - General; Biochemical Analysis; Electrochemical Analysis | CC BY 4.0 | CHEMRXIV | 2022-05-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62822e8b44bdd51f26650d67/original/electrochemical-impedance-spectroscopy-eis-based-label-free-immunosensors.pdf |
67a111fe6dde43c9087d4563 | 10.26434/chemrxiv-2025-l0ptc | Dearomative C2–Borylation of Indoles | The dearomative borylation of indoles is challenging and typically requires transition metal catalysts, strong bases, or harsh conditions. We report the metal- and base-free C2-borylation of indoles using bis(1-methyl-ortho-carboranyl)borane as an electrophilic borylating reagent to generate borylated indolines under m... | Ayesha Begum; Manjur Oyasim Akram; Caleb Martin | Organic Chemistry; Organometallic Chemistry; Bond Activation; Main Group Chemistry (Organomet.); Reaction (Organomet.) | CC BY 4.0 | CHEMRXIV | 2025-02-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67a111fe6dde43c9087d4563/original/dearomative-c2-borylation-of-indoles.pdf |
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