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65b21dd766c13817293976e5 | 10.26434/chemrxiv-2024-1s52z | Subcellular Concurrent Delivery of Hydrogen Sulfide
and A Payload with Near-Infrared Light
| Hydrogen sulfide (H2S) is a gaseous signaling molecule, exerting crucial regulatory functions in organelles and cellular environments. H2S exhibits high therapeutic potential, synergistic effects with other drugs, and its potency is notably enhanced through organelle-specific targeting. Yet navigation of light-activate... | Katarzyna Hanc; Hana Janeková; Peter Stacko | Biological and Medicinal Chemistry; Organic Chemistry; Photochemistry (Org.); Physical Organic Chemistry; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2024-01-25 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65b21dd766c13817293976e5/original/subcellular-concurrent-delivery-of-hydrogen-sulfide-and-a-payload-with-near-infrared-light.pdf |
60c74191ee301c1fabc78cb7 | 10.26434/chemrxiv.8067020.v1 | Palladium/ Zeolite Low Temperature Passive NOx Adsorbers (PNA): Structure-Adsorption Property Relationships for Hydrothermally Aged PNA Materials | <p>Zeolites with
different framework structures (SSZ-13, ZSM-5, BEA) but similar Si/Al ratios and
Pd loading (~1 wt%) were synthesized and evaluated as low temperature passive
NOx adsorbers (PNA). These materials exhibit high NOx adsorption efficiency with
atomically dispersed Pd the active adsorption site. Hydrotherma... | Konstantin Khivantsev; Nicholas
R. Jaegers; Libor Kovarik; Jian Zhi Hu; Yong Wang; Feng Gao; János Szanyi | Catalysts; Environmental Science; Industrial Manufacturing | CC BY NC ND 4.0 | CHEMRXIV | 2019-05-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74191ee301c1fabc78cb7/original/palladium-zeolite-low-temperature-passive-n-ox-adsorbers-pna-structure-adsorption-property-relationships-for-hydrothermally-aged-pna-materials.pdf |
6369079afbfd381ff1d23dab | 10.26434/chemrxiv-2022-3j39v | Structural Evidence for Aromatic Heterocycle N–O Bond Activation via Oxidative Addition | Many methods report the scission of the N–O bonds of aromatic heterocycles and their subsequent functionalization. Oxidative addition is one of the presumed pathways through which aromatic N–O bond activation with transition metals is achieved. We report the first well-defined pathway of (benz)isoxazole’s aromatic N–O ... | Michael Bogdos; Patrick Müller; Bill Morandi | Organometallic Chemistry; Bond Activation | CC BY NC ND 4.0 | CHEMRXIV | 2022-11-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6369079afbfd381ff1d23dab/original/structural-evidence-for-aromatic-heterocycle-n-o-bond-activation-via-oxidative-addition.pdf |
60c752cd4c89190bd5ad41ac | 10.26434/chemrxiv.13341209.v1 | Metallophilicity-Induced Clusterization: Single-Component White-Light Clusteroluminescence with Stimuli Responses | <p>The single-component
white-light-emitting materials play an essential role in the next-generation
solid-state lighting technology. Herein, linear gold(I) complex TPPGPA with conglobate
trimer configuration trigged by aurophilic interactions in crystalline state was
prepared to emit dual phosphorescent white-light em... | Xueqian ZHAO; Parvej Alam; Jianyu Zhang; Shiyun Lin; Qian Peng; Jun Zhang; Guodong Liang; Jing Zhang; Herman H.-Y. Sung; Jacky W. Y. Lam; ian duncan williams; Zheng Zhao; Xinggui Gu; Ben Zhong Tang | Optical Materials; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2020-12-10 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c752cd4c89190bd5ad41ac/original/metallophilicity-induced-clusterization-single-component-white-light-clusteroluminescence-with-stimuli-responses.pdf |
60c745f6567dfe5d10ec4535 | 10.26434/chemrxiv.10301735.v1 | Covalently Tethered Rhodamine Voltage Reporters for High Speed Functional Imaging in Brain Tissue | Voltage-sensitive fluorophores enable the direct
visualization of membrane potential changes in living systems. To pair the
speed and sensitivity of chemical synthesized fluorescent indicators with
cell-type specific genetic methods, we here develop Rhodamine-based Voltage
Reporters (RhoVR) that can be covalently tethe... | Parker Deal; Pei Liu; Sarah Al-Abdullatif; Vikram Muller; Kiarash Shamardani; Hillel Adesnik; Evan Miller | Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2019-11-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c745f6567dfe5d10ec4535/original/covalently-tethered-rhodamine-voltage-reporters-for-high-speed-functional-imaging-in-brain-tissue.pdf |
66aa1ad85101a2ffa8afff61 | 10.26434/chemrxiv-2024-10h93-v2 | Precise estimation of activation energies in gas-phase chemical reactions via artificial neural network | Various machine learning (ML) models are presented in this study, aiming to forecast the barrier heights (BHs) of gas-phase chemical reactions. The input features utilized in six distinct models were obtained from the structural and thermodynamic attributes of molecules, encompassing enthalpy, topological indices, and ... | Guo-Jin Cao; Sheng-Jie Lu | Theoretical and Computational Chemistry; Artificial Intelligence | CC BY NC ND 4.0 | CHEMRXIV | 2024-08-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66aa1ad85101a2ffa8afff61/original/precise-estimation-of-activation-energies-in-gas-phase-chemical-reactions-via-artificial-neural-network.pdf |
66e87171cec5d6c14241a420 | 10.26434/chemrxiv-2024-93b2q | The generalisation challenge: assessment of the efficacy of
acoustic signals for state estimation of lithium-ion batteries via machine learning | Acoustic measurements of batteries are known to be correlated to their state-of-charge, creating opportunities for state estimation that do not rely on electrical signals. State estimators are typically parametric models fitted from data, often from the broad toolbox of machine learning. Such models can be easily desig... | Elias Galiounas; Rhodri E. Owen; James B. Robinson; Rhodri Jervis | Materials Science; Energy; Chemical Engineering and Industrial Chemistry; Quality Control; Energy Storage; Power | CC BY 4.0 | CHEMRXIV | 2024-09-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66e87171cec5d6c14241a420/original/the-generalisation-challenge-assessment-of-the-efficacy-of-acoustic-signals-for-state-estimation-of-lithium-ion-batteries-via-machine-learning.pdf |
6450fdde1ca6101a45a8f688 | 10.26434/chemrxiv-2023-hfcl7-v2 | Exploring the Chemical Space of C3H2NO Isomers and Bimolecular Reactions with Hydrogen Cyanide and Formaldehyde: Insights into the Emergence of Life | The emergence of life remains one of the most intriguing scientific questions, and understanding the chemical processes that led to it is essential. Recent discoveries of C3H2NO isomers in the interstellar medium have motivated further exploration of this molecular formula. Here, we use density functional theory to exp... | Sunanda Panda; Ayusman Chiranjibi; Devesh Awasthi; Anakuthil Anoop | Theoretical and Computational Chemistry; Physical Chemistry; Earth, Space, and Environmental Chemistry; Atmospheric Chemistry; Space Chemistry; Theory - Computational | CC BY NC ND 4.0 | CHEMRXIV | 2023-05-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6450fdde1ca6101a45a8f688/original/exploring-the-chemical-space-of-c3h2no-isomers-and-bimolecular-reactions-with-hydrogen-cyanide-and-formaldehyde-insights-into-the-emergence-of-life.pdf |
67dd28cb81d2151a024c433b | 10.26434/chemrxiv-2025-gdx2s | From Polyanions to Infinite Chains: Chemical Bonding Evolution in AX3 Polyhalides under Pressure | Polyhalides are molecular systems that defy conventional views of chemical bonding, being infinite linear halide chains the most challenging systems. By studying CsI3 under compression, we show how I3‒ polyanions, with electron-rich multicenter bonds, polymerize giving rise to infinite linear iodine chains, I∞, and dem... | Enrico Bandiello; Álvaro Lobato; Fernando Izquierdo; Hussien Helmy Osman; Alfonso Muñoz; Plácida Rodríguez-Hernández; Francisco Javier Manjón | Physical Chemistry; Quantum Mechanics | CC BY NC ND 4.0 | CHEMRXIV | 2025-03-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67dd28cb81d2151a024c433b/original/from-polyanions-to-infinite-chains-chemical-bonding-evolution-in-ax3-polyhalides-under-pressure.pdf |
60c74265bb8c1a16533da0fc | 10.26434/chemrxiv.8263415.v1 | Concise Synthesis of GB22 by Endo-Selective Siloxycyclopropane Arylation | <div><div><div><p>The first synthesis of GB22 was accomplished by a con- cise, modular route. Two building blocks converged in a novel sp3-sp2 attached-ring coupling that used Ir/Ni dual-catalysis to reverse the regioselectivity of siloxycy- clopropane arylation. This cross-coupling proved general to access β-substitut... | Hannah E. Burdge; Takuya Oguma; Takahiro Kawajiri; Ryan Shenvi | Natural Products; Organic Synthesis and Reactions; Photochemistry (Org.); Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 1970-01-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74265bb8c1a16533da0fc/original/concise-synthesis-of-gb22-by-endo-selective-siloxycyclopropane-arylation.pdf |
6790a3f3fa469535b92ef3fa | 10.26434/chemrxiv-2025-t9ns0 | A Proof of Concept of Zn- mediated RDRP of Alanine for dye encapsulation | A pH-responsive synthetic biohybride module poly(L-alanine acrylamide)-block-poly( methylmethacrylate (PAAla-b-PMMA) diblock biohybrids, based on hydrophilic PAAla and hydrophobic PMAA segments, is developed via direct switching from Zinc (Zn) catalyst polymerization. EbiB was used as an initiator to Zn-mediate Reversi... | Subrata Dolui | Materials Science; Polymer Science | CC BY 4.0 | CHEMRXIV | 2025-01-24 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6790a3f3fa469535b92ef3fa/original/a-proof-of-concept-of-zn-mediated-rdrp-of-alanine-for-dye-encapsulation.pdf |
652d6bd745aaa5fdbb234cc4 | 10.26434/chemrxiv-2023-s60n5-v3 | Durable Light-Driven pH Switch for CO2 Capture/Release Enabled by Tuning Solvation Environment of Photoacids | Photoacids are organic molecules that release protons under illumination, providing spatiotemporal control of pH. Such light-driven pH switches offer the ability to cyclically alter the pH of the medium and are highly attractive for a wide variety of applications, including CO2 capture. Although photoacids such as prot... | Anna de Vries; Kateryna Goloviznina; Manuel Reiter; Mathieu Salanne; Maria R. Lukatskaya | Physical Chemistry; Energy; Photochemistry (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2023-10-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/652d6bd745aaa5fdbb234cc4/original/durable-light-driven-p-h-switch-for-co2-capture-release-enabled-by-tuning-solvation-environment-of-photoacids.pdf |
65e0b8c49138d23161569889 | 10.26434/chemrxiv-2024-qg66r | Identification of Novel Smyd1 Inhibitors for Cardiovascular Disease Treatment through Molecular Modelling | Smyd1 (SET And MYND Domain Containing 1) plays a crucial role in cardiomyocyte differentiation and cardiac morphogenesis, offering promising potential for the treatment of cardiovascular disease. However, the lack of human crystal structures and published inhibitors for Smyd1 has hindered progress in developing effecti... | Yonghui Chen; David Schaller; Janine Berkholz; Andrea Volkamer | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Cell and Molecular Biology; Computational Chemistry and Modeling; Chemoinformatics - Computational Chemistry | CC BY NC 4.0 | CHEMRXIV | 2024-03-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65e0b8c49138d23161569889/original/identification-of-novel-smyd1-inhibitors-for-cardiovascular-disease-treatment-through-molecular-modelling.pdf |
67c04a21fa469535b9270b47 | 10.26434/chemrxiv-2025-3gxw6 | Impact of the Long Cationic Chain in CTAB Surfactant on Solvated Electron Dynamics | This study investigates the generation of hydrated electrons by the well-known surfactant cetyltrimethylammonium chloride (CTAB) using short UV pulses and probing in the visible region. To assess the observed dynamics, we benchmark our findings against sodium iodide (NaI), a commonly used model for studying hydrated el... | Ahmed M. El-Zohry | Physical Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2025-03-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67c04a21fa469535b9270b47/original/impact-of-the-long-cationic-chain-in-ctab-surfactant-on-solvated-electron-dynamics.pdf |
60c74c049abda23640f8d1c5 | 10.26434/chemrxiv.12413459.v1 | Positive/Negative Phototropism: Controllable Molecular Actuators with Different Bending Behavior | <div>Herein, a series of molecular actuators based on the crystals of (E)‐2‐(4‐fluorostyryl)benzo[d]oxazole (BOAF4),</div><div>(E)‐2‐(2,4‐difluorostyryl)benzo[d]oxazole (BOAF24), (E)‐2‐(4‐fluorostyryl)benzo[d]thiazole (BTAF4) and (E)‐2‐</div><div>(2,4‐difluorostyryl)benzo[d]thiazole (BTAF24) showed unprecedented differ... | Haoran Wang; Jiapeng Liu; Qiyao Li; Jianyu Zhang; Hao Xing; Peifa Wei; Jingbo Sun; Francesco Ciucci; Jacky W. Y. Lam; Ran Lu; Ben Zhong Tang | Photochemistry (Org.) | CC BY NC ND 4.0 | CHEMRXIV | 2020-06-04 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74c049abda23640f8d1c5/original/positive-negative-phototropism-controllable-molecular-actuators-with-different-bending-behavior.pdf |
60c744839abda25327f8c3b2 | 10.26434/chemrxiv.9853445.v1 | Isotopically Labeled Desthiobiotin Azide (isoDTB) Tags Enable Global Profiling of the Bacterial Cysteinome | Rapid development of bacterial resistance has led to an urgent need to find new druggable targets for antibiotics. In this context, residue-specific chemoproteomic approaches enable proteome-wide identification of binding sites for covalent inhibitors. Here, we describe isotopically labeled desthiobiotin azide (isoDTB)... | Patrick R. A. Zanon; Lisa Lewald; Stephan M. Hacker | Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2019-09-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c744839abda25327f8c3b2/original/isotopically-labeled-desthiobiotin-azide-iso-dtb-tags-enable-global-profiling-of-the-bacterial-cysteinome.pdf |
61f80ed571868d1293c4d5fd | 10.26434/chemrxiv-2022-99ww3-v2 | All-Atom Simulations Uncover Structural and Dynamical Properties of STING Proteins in the Membrane System | Recent studies have shown that the stimulator of interferon gene (STING) protein plays a central role in the immune system by facilitating the production of Type I interferons in cells. The STING signaling pathway is also a prominent activator of cancer-killing T cells that initiates a powerful adaptive immune response... | Rachel Payne; Silvia Crivelli; Masakatsu Watanabe | Theoretical and Computational Chemistry; Physical Chemistry; Biological and Medicinal Chemistry; Bioinformatics and Computational Biology; Cell and Molecular Biology; Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2022-02-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61f80ed571868d1293c4d5fd/original/all-atom-simulations-uncover-structural-and-dynamical-properties-of-sting-proteins-in-the-membrane-system.pdf |
63c51dfc5ad3ef559f9aee43 | 10.26434/chemrxiv-2022-mzqhz-v3 | Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO(2) reduction | The electrochemical reduction of CO(2) is envisioned as one of the most promising ways to close the industrial carbon cycle by producing high value chemicals and fuels
using renewable electricity. Although the performance of CO2 electrolyzers has im proved substantially in the last decade, they still suffer from poor s... | Georg Kastlunger; Hendrik Heenen; Nitish Govindarajan | Theoretical and Computational Chemistry; Materials Science; Catalysis; Computational Chemistry and Modeling; Electrocatalysis; Heterogeneous Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2023-01-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63c51dfc5ad3ef559f9aee43/original/combining-first-principles-kinetics-and-experimental-data-to-establish-guidelines-for-product-selectivity-in-electrochemical-co-2-reduction.pdf |
64c4fe019ed5166e93ad8b76 | 10.26434/chemrxiv-2023-5l4p2 | Copper Catalyzed Regio- and Stereoselective Hydroarylation of Ynamide | Presented herein is a copper-catalyzed trans-hydroarylation of ynamides. The reaction showcases the assembly of boronic acids across the carbon-carbon triple bond of ynamides. The reaction proceeds under mild conditions, offering a complementary approach for the versatile synthesis of multifunctional (E)-α,β-disubstitu... | Avijit Maity; Akhila K. Sahoo | Organic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-01-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64c4fe019ed5166e93ad8b76/original/copper-catalyzed-regio-and-stereoselective-hydroarylation-of-ynamide.pdf |
652caaea8bab5d20556f1b97 | 10.26434/chemrxiv-2023-hwgll | Optofluidic Force Induction meets Raman Spectroscopy and Inductively Coupled Plasma – Mass Spectrometry: A new hyphenated technique for comprehensive and complementary characterisations of single particles | Nanoparticles are produced at accelerating rates, are increasingly integrated in scientific and industrial applications, and are widely discharged into the environment. Analytical techniques are required to characterise parameters such as particle number concentrations, mass and size distributions, molecular and elemen... | Christian Neuper; Marko Šimić; Thomas Lockwood; Raquel Gonzalez de Vega; Ulrich Hohenester; Harald Fitzek; Lukas Schlatt; Christian Hill; David Clases | Analytical Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-10-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/652caaea8bab5d20556f1b97/original/optofluidic-force-induction-meets-raman-spectroscopy-and-inductively-coupled-plasma-mass-spectrometry-a-new-hyphenated-technique-for-comprehensive-and-complementary-characterisations-of-single-particles.pdf |
60c75593702a9b327018c720 | 10.26434/chemrxiv.14129984.v1 | Peripheral Decoration of Multi-Resonance Molecules as a Versatile Approach for Simultaneous Long-Wavelength and Narrowband Emission | <p>High device
efficiency and color-purity are the two essentials for high-quality organic light emitting diodes
(OLEDs). Multi-resonance (MR) molecules show great potentials for high
color-purity OLEDs due to their sharp emission bands. However, most MR molecules
exhibit emission limited from deep-blue to green spectr... | Yanyu Qi; Weimin Ning; Yang Zou; Xiaosong Cao; Shaolong Gong; Chuluo Yang | Dyes and Chromophores; Optical Materials; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2021-03-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75593702a9b327018c720/original/peripheral-decoration-of-multi-resonance-molecules-as-a-versatile-approach-for-simultaneous-long-wavelength-and-narrowband-emission.pdf |
65e8834f66c1381729584a7d | 10.26434/chemrxiv-2024-j9f96 | Molecular copper(I)-sensitized photoanodes for alcohol oxidation under ambient conditions | Dye-sensitized photoelectrochemical cells can enable the production of molecules currently accessible through energetically demanding syntheses. Copper(I)-based dyes represent electronically tunable charge transfer and separation systems. Herein, we report a Cu(I)-bisdiimine donor-chromophore-acceptor dye with an absor... | Joseph Ricardo-Noordberg; Saeid Kamal; Marek Majewski | Inorganic Chemistry; Coordination Chemistry (Inorg.); Electrochemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-03-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65e8834f66c1381729584a7d/original/molecular-copper-i-sensitized-photoanodes-for-alcohol-oxidation-under-ambient-conditions.pdf |
60c73f40842e654c71db1a70 | 10.26434/chemrxiv.7291079.v1 | Synthesis of Cationic Gold(Iii) Complexes Using Iodine(Iii) | It is shown that halides are important in inducing scrambling in Au(III) coordination complexes, and that monodentate phosphines are less compatible than carbenes with Au(III)<br /> | Mohammad Albayer; Jason Dutton | Organic Synthesis and Reactions; Transition Metal Complexes (Inorg.) | CC BY NC ND 4.0 | CHEMRXIV | 2018-11-02 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73f40842e654c71db1a70/original/synthesis-of-cationic-gold-iii-complexes-using-iodine-iii.pdf |
60c746bf469df4c7e3f436cf | 10.26434/chemrxiv.11387091.v1 | Phase-Segregation and Photothermal Remixing of Mixed-Halide Lead Perovskites | <p>Mixed-halide lead
perovskites (MHPs) are promising materials for photovoltaics and
optoelectronics due to their highly tunable bandgaps. However, they phase-segregate
under continuous illumination and/or electric field, whose mechanism is still
under debate. Herein, we systematically measure the phase-segregation be... | Juvinch R. Vicente; Jixin Chen | Hybrid Organic-Inorganic Materials | CC BY NC ND 4.0 | CHEMRXIV | 2019-12-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c746bf469df4c7e3f436cf/original/phase-segregation-and-photothermal-remixing-of-mixed-halide-lead-perovskites.pdf |
65b2751b9138d23161ba47e3 | 10.26434/chemrxiv-2024-4krgj | Endergonic synthesis of Diels-Alder adducts enables non-equilibrium adaptive behaviors in chemical reaction networks | The overwhelming majority of artificial chemical reaction networks respond to stimuli relaxing towards an equilibrium state. The opposite response – moving away from equilibrium – can afford the endergonic synthesis of molecules, of which only rare examples have been reported. Here, we report six examples of Diels-Alde... | Shaymaa Al Shehimy; Hai-Dang Le; Simone Di Noja; Shuntaro Amano; Luca Monari; Giulio Ragazzon | Physical Chemistry; Organic Chemistry; Physical Organic Chemistry; Supramolecular Chemistry (Org.); Thermodynamics (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2024-01-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65b2751b9138d23161ba47e3/original/endergonic-synthesis-of-diels-alder-adducts-enables-non-equilibrium-adaptive-behaviors-in-chemical-reaction-networks.pdf |
65567ce56e0ec7777f17b138 | 10.26434/chemrxiv-2023-fxlxg | iSIM: Instant Similarity | The quantification of molecular similarity has been present since the beginning of cheminformatics. Although several similarity indices and molecular representations have been reported, all of them ultimately reduce to the calculation of molecular similarities of only two objects at a time. Hence, to get the average si... | Kenneth Lopez Perez; Taewon Kim; Ramon Miranda-Quintana | Theoretical and Computational Chemistry; Machine Learning; Artificial Intelligence; Chemoinformatics - Computational Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-11-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65567ce56e0ec7777f17b138/original/i-sim-instant-similarity.pdf |
66699c1d12188379d8ef5264 | 10.26434/chemrxiv-2024-2rjqz | StreaMD: the toolkit for high-throughput molecular dynamics simulations | Molecular dynamics simulations serve as a prevalent approach for investigating the dynamic behaviour of proteins and protein-ligand complexes. Due to its versatility and speed, GROMACS stands out as a commonly utilized software platform for executing molecular dynamics simulations. However, its effective utilization re... | Aleksandra Ivanova; Olena Mokshyna; Pavel Polishchuk | Theoretical and Computational Chemistry; Computational Chemistry and Modeling | CC BY NC 4.0 | CHEMRXIV | 2024-06-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66699c1d12188379d8ef5264/original/strea-md-the-toolkit-for-high-throughput-molecular-dynamics-simulations.pdf |
6629162321291e5d1d976594 | 10.26434/chemrxiv-2023-k1r08-v2 | Triptycene-like naphthopleiadene as a readily accessible scaffold for supramolecular and materials chemistry | Triptycene derivatives are used extensively in supramolecular and materials chemistry, however, most are prepared using multi-step synthesis involving the generation of a benzyne intermediate, which hinders production on a large scale. Inspired by the ease of the synthesis of resorcinarenes, we report the rapid and eff... | Md Khairul Amin; Chunchun Ye; Shuhua Pang; Yuancheng Liu; Gary Nichol; Neil McKeown | Organic Chemistry; Organic Synthesis and Reactions; Supramolecular Chemistry (Org.) | CC BY NC ND 4.0 | CHEMRXIV | 2024-04-25 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6629162321291e5d1d976594/original/triptycene-like-naphthopleiadene-as-a-readily-accessible-scaffold-for-supramolecular-and-materials-chemistry.pdf |
667d04bfc9c6a5c07a811b26 | 10.26434/chemrxiv-2024-xcs1m | On the prospects of high-entropy organic A-site halide perovskites | High-entropy is a hot topic in materials research but has not fully entered the halide perovskites (HPs) field. Aiming to achieve this goal, we synthesized and characterized penta-organic A-site cation HP solid solutions. Preliminary results on the structure and stability demonstrate the potential for future developmen... | Fernando Brondani Minussi; Eudes Borges Araújo | Materials Science; Hybrid Organic-Inorganic Materials; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-06-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/667d04bfc9c6a5c07a811b26/original/on-the-prospects-of-high-entropy-organic-a-site-halide-perovskites.pdf |
645bc06aa32ceeff2d6b6424 | 10.26434/chemrxiv-2023-mlqb2 | Cu(III) Trifluoromethyl Complexes with 1,3-Diketonate Ligands and Their Versatile Reactivity in C-H Trifluoromethylation | High-valent Cu(III) trifluoromethyl complexes with 1,3-diketonates as bidentate oxygen donor ligands LCuIII(CF3)2 were prepared for the first time and fully characterized, including X-ray crystallography. These complexes are soluble in most organic solvents and were found to be more reactive than known N-donor Cu(III) ... | Vladimir Motornov; Blanka Klepetarova; Petr Beier | Organic Chemistry; Inorganic Chemistry; Organometallic Chemistry; Organic Synthesis and Reactions; Organometallic Compounds; Transition Metal Complexes (Organomet.) | CC BY NC ND 4.0 | CHEMRXIV | 2023-05-11 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/645bc06aa32ceeff2d6b6424/original/cu-iii-trifluoromethyl-complexes-with-1-3-diketonate-ligands-and-their-versatile-reactivity-in-c-h-trifluoromethylation.pdf |
652878348bab5d20553bc8f9 | 10.26434/chemrxiv-2023-bf7wr | The Surface of Colloidal Nanoparticles Revealed by Vibrational Sum Frequency Scattering Spectroscopy | Solvation shells strongly influence the interfacial chemistry of colloidal systems, from the activity of proteins to the colloidal stability and catalysis of nanoparticles. Despite their fundamental and practical importance, solvation shells remain largely undetected by spectroscopy. Here, we apply for the first-time v... | Ashley Mapile; Michael LeRoy; Kevin Fabrizio; Lawrence Scatena; Carl Brozek | Physical Chemistry; Nanoscience; Nanostructured Materials - Nanoscience; Interfaces; Spectroscopy (Physical Chem.); Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-10-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/652878348bab5d20553bc8f9/original/the-surface-of-colloidal-nanoparticles-revealed-by-vibrational-sum-frequency-scattering-spectroscopy.pdf |
60c7453e842e657624db25d0 | 10.26434/chemrxiv.9996155.v1 | Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions | <p>In this study we use the molecular orbital energy approximation (MOEA) and the energy difference approximation (EDA) to build linear correlation models for the redox potentials of 53 organic compounds in aqueous solutions. The molecules evaluated include nitroxides, phenols and amines. Both the MOEA and EDA methods ... | Jessica C. Ortiz-Rodríguez; Juan A. Santana; Dalvin D Méndez-Hernández | Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2019-10-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7453e842e657624db25d0/original/linear-correlation-models-for-the-redox-potential-of-organic-molecules-in-aqueous-solutions.pdf |
6503a073b338ec988a7e4c36 | 10.26434/chemrxiv-2023-84kwb | Cross-linked DNA with carbazole pseudo-nucleoside enables potent inhibition of the cancer DNA- and RNA-mutating enzyme APOBEC3A | The human antiviral enzyme APOBEC3A has mutagenic activity in many human cancers, where it is used to fuel tumour evolution. Its single-stranded DNA and RNA C-to-U editing activities contribute to undesirable mutagenic outcomes in cancers. Inhibitors of APOBEC3A may therefore block mutagenesis and prevent tumour evolut... | Harikrishnan Kurup; Stefan Harjes; Yongdong Su; Thomas Hall; Geoffrey Jameson; Elena Harjes; Vyacheslav Filichev | Biological and Medicinal Chemistry; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2023-09-15 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6503a073b338ec988a7e4c36/original/cross-linked-dna-with-carbazole-pseudo-nucleoside-enables-potent-inhibition-of-the-cancer-dna-and-rna-mutating-enzyme-apobec3a.pdf |
667c32d5c9c6a5c07a725aba | 10.26434/chemrxiv-2024-xwklk | Why are some pnictogen(III) pincer complexes planar and others pyramidal? | Geometrically-constrained pnictogen pincer complexes have emerged in recent years as platforms for unique stoichiometric and catalytic chemical transformations. These complexes feature dynamic conformations ranging from fully planar at the pnictogen centre to distorted-pyramidal geometries, as well as variation between... | Tyler Hannah; Tamina Kirsch; Saurabh Chitnis | Physical Chemistry; Inorganic Chemistry; Organometallic Chemistry; Main Group Chemistry (Inorg.); Main Group Chemistry (Organomet.); Structure | CC BY NC ND 4.0 | CHEMRXIV | 2024-06-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/667c32d5c9c6a5c07a725aba/original/why-are-some-pnictogen-iii-pincer-complexes-planar-and-others-pyramidal.pdf |
6543ae0c48dad23120ef1bc7 | 10.26434/chemrxiv-2023-g84vw | LinChemIn: Route Arithmetic — Operations on Digital Synthetic Routes | Computational tools are revolutionizing our understanding and prediction of chemical reactivity by combining traditional data analysis techniques with new predictive models. These tools extract additional value from the reaction data corpus, but to effectively convert this value into actionable knowledge, domain specia... | Marta Pasquini; Marco Stenta | Theoretical and Computational Chemistry; Chemoinformatics - Computational Chemistry | CC BY 4.0 | CHEMRXIV | 2023-11-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6543ae0c48dad23120ef1bc7/original/lin-chem-in-route-arithmetic-operations-on-digital-synthetic-routes.pdf |
64070568cc600523a3cb7904 | 10.26434/chemrxiv-2023-tp5n9 | Computer Vision as a New Paradigm for Monitoring of Solution and Solid Phase Peptide Synthesis | We report a strategy for the direct, non-contact colorimetric reaction monitoring of amide bond formation, mediated by coupling reagents, from video footage. For amide bond formation in solution phase, investigation of reactions mediated by HATU, PyAOP, and DIC/Oxyma revealed correlations between color parameters extra... | Chunhui Yan; Calum Fyfe; Craig Jamieson; Marc Reid | Physical Chemistry; Organic Chemistry; Analytical Chemistry; Analytical Chemistry - General; Imaging; Chemical Kinetics | CC BY NC ND 4.0 | CHEMRXIV | 2023-03-10 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64070568cc600523a3cb7904/original/computer-vision-as-a-new-paradigm-for-monitoring-of-solution-and-solid-phase-peptide-synthesis.pdf |
66191385418a5379b0b02fae | 10.26434/chemrxiv-2024-6b7nz | ARTIFICIAL TITANIUM BASED IMPLANTS IN CERVICAL SPINE FIXATION FOR C5-C6 EPIDURAL SOL WITH QUADRIPARESIS | Artificial implants in C5-C6 cervical spine were used to treat osteolytic lesions, typically a bone tumor. The condition was caused by Mycobacterium Tuberculosis inhaled into the lungs and getting spread to the spin. A Titanium cage was used for the purpose which involved solid osteoporotic fusions for fats post operat... | ARNAB BHATTACHARYYA | Materials Science | CC BY NC ND 4.0 | CHEMRXIV | 2024-04-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66191385418a5379b0b02fae/original/artificial-titanium-based-implants-in-cervical-spine-fixation-for-c5-c6-epidural-sol-with-quadriparesis.pdf |
61e7ead1eab6ef81b6e65dfa | 10.26434/chemrxiv-2022-tz4mz | Spatially patterned neutralizing icosahedral DNA nanocage for efficient SARS-CoV-2 blocking | New neutralizing strategies against SARS-CoV-2 and associated variants are urgently needed for the treatment of COVID-19. Targeting the SARS-CoV-2 multi-spike trimers, an icosahedral DNA framework was assembled to spatially arrange up to thirty neutralizing aptamers (IDNA-30) with nanometer precision to inhibit viral i... | Jialu Zhang; Yunyun Xu; Miao Sun; Siwen Liu; Shuang Wan; Honglin Chen; Chaoyong Yang; Yang Yang; Yanling Song | Biological and Medicinal Chemistry; Materials Science; Nanoscience; Nanostructured Materials - Nanoscience; Chemical Biology; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2022-01-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61e7ead1eab6ef81b6e65dfa/original/spatially-patterned-neutralizing-icosahedral-dna-nanocage-for-efficient-sars-co-v-2-blocking.pdf |
61151439d800ad76b144bf44 | 10.26434/chemrxiv-2021-b1rdn | Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation | We describe a model for spectral tuning in red fluorescent proteins (RFPs) based on the relation between an electronic structure descriptor, the dipole moment variation upon excitation (DMV), and the excitation energy of a protein. This approach aims to overcome a problem of accurate prediction of excitation energies i... | Maria Khrenova; Fedor Mulashkin; Alexander Nemukhin | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Theory - Computational | CC BY NC 4.0 | CHEMRXIV | 2021-08-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61151439d800ad76b144bf44/original/modeling-spectral-tuning-in-red-fluorescent-proteins-using-the-dipole-moment-variation-upon-excitation.pdf |
60c75076842e65a745db3a0d | 10.26434/chemrxiv.13048028.v1 | Zeolitic Imidazolate Framework Antibody Conjugates in Bioanalytical Applications | <p>Improvements
in bioanalytical technologies are driven by evolving threats and challenges to
the global community. These challenges include emerging diseases, the need for
substance screening and increasing environmental pollution. Here, we present a
new bioanalytical concept that employs nanosized Metal-Organic Fram... | Ander Chapartegui Arias; Anna Raysyan; Ana Belenguer; Carsten Jaeger; Teodor Tchipilov; Carsten Prinz; Carlos E. Abad Andrade; Sebastian Beyer; Rudolf. J. Schneider; Franziska Emmerling | Organic Synthesis and Reactions; Hybrid Organic-Inorganic Materials | CC BY NC ND 4.0 | CHEMRXIV | 2020-10-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75076842e65a745db3a0d/original/zeolitic-imidazolate-framework-antibody-conjugates-in-bioanalytical-applications.pdf |
6362832b2e0c63d735467b3a | 10.26434/chemrxiv-2022-0zg7r-v3 | Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆) | Low-cost, non-toxic and earth-abundant photovoltaic materials are a long-sought target in the solar cell research community. Perovskite-inspired materials have emerged as promising candidates for this goal, with researchers employing materials design strategies including structural, dimensional and compositional transf... | Seán R. Kavanagh; Christopher N. Savory; Shanti M. Liga; Gerasimos Konstantatos; Aron Walsh; David O. Scanlon | Theoretical and Computational Chemistry; Physical Chemistry; Theory - Computational; Photochemistry (Physical Chem.); Quasiparticles and Excitations; Materials Chemistry | CC BY 4.0 | CHEMRXIV | 2022-11-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6362832b2e0c63d735467b3a/original/frenkel-excitons-in-vacancy-ordered-titanium-halide-perovskites-cs2ti-x6.pdf |
6391e03fb103afba0f102880 | 10.26434/chemrxiv-2022-hj8k0-v2 | Experimental and computational investigation of benperidol and droperidol solid solutions in different crystal structures | We present an experimental and computational study of solid solution formation between structurally highly similar active pharmaceutical ingredients droperidol and benperidol in nonsolvates, dihydrates, and several solvates formed by these compounds. We demonstrate that the formation of solid solutions strongly depends... | Kristaps Saršūns; Agris Bērziņš | Physical Chemistry; Crystallography | CC BY NC ND 4.0 | CHEMRXIV | 2022-12-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6391e03fb103afba0f102880/original/experimental-and-computational-investigation-of-benperidol-and-droperidol-solid-solutions-in-different-crystal-structures.pdf |
60c74d35469df482c5f4423f | 10.26434/chemrxiv.11811660.v4 | Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics | Restructuring of interfaces plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, in particular, often adopt very different composition and morphology at surfaces compared to the bulk. For the first time, we reveal a detailed atomistic picture of long-timescale restructuring of Pd d... | Jin Soo Lim; Jonathan Vandermause; Matthijs A. van Spronsen; Albert Musaelian; Yu Xie; Lixin Sun; Christopher R. O’Connor; Tobias Egle; Nicola Molinari; Jacob Florian; Kaining Duanmu; Robert J. Madix; Philippe Sautet; Cynthia M. Friend; Boris Kozinsky | Alloys; Catalysts; Computational Chemistry and Modeling; Theory - Computational; Machine Learning; Artificial Intelligence; Heterogeneous Catalysis; Interfaces; Spectroscopy (Physical Chem.); Surface | CC BY NC ND 4.0 | CHEMRXIV | 2020-06-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74d35469df482c5f4423f/original/evolution-of-metastable-structures-at-bimetallic-surfaces-from-microscopy-and-machine-learning-molecular-dynamics.pdf |
677e0540fa469535b926b9a1 | 10.26434/chemrxiv-2025-3lrwh | Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions | We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the niobium-tantalum-vanadium (Nb-Ta-V) chemical space. We start by training the GNN... | Massimiliano Lupo Pasini; Pei Zhang; Jong Youl Choi; German Samolyuk; Markus Eisenbach; Ying Yang | Materials Science; Alloys | CC BY NC 4.0 | CHEMRXIV | 2025-01-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/677e0540fa469535b926b9a1/original/transferable-predictions-of-energetic-and-structural-properties-for-refractory-solid-solution-alloys-across-chemical-compositions.pdf |
61afd94ed10aa56cb106f086 | 10.26434/chemrxiv-2021-ph8tz | Characterization of DNA nanostructure stability by size exclusion chromatography | DNA-based nanostructures (DNs) are advantageous for the design of functional materials for biology and medicine due to the nanoscale control provided by their predictable self-assembly. However, the use of DNs in vivo has been limited due to structural instability in biofluids. As the stability of a particular DN sets ... | Nicole Langlois; Heather Clark | Materials Science; Analytical Chemistry; Nanoscience; Analytical Chemistry - General; Separation Science | CC BY NC ND 4.0 | CHEMRXIV | 2021-12-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61afd94ed10aa56cb106f086/original/characterization-of-dna-nanostructure-stability-by-size-exclusion-chromatography.pdf |
668909685101a2ffa88bf5b4 | 10.26434/chemrxiv-2024-6mx5c | Effect of Weak Intermolecular Interactions on the Ionization of Benzene Derivatives Dimers | The interactions between π-systems in dimers of aromatic molecules lead to particularly stable conformations within relative orientations of the monomers. Extensive research has been conducted on the properties of these complexes in the neutral state. However, in recent decades, there has been a significant surge in ap... | Jesús Lucia-Tamudo; Rubén López-Sánchez; Sergio Díaz-Tendero; Juan J. Nogueira | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Physical and Chemical Properties; Quantum Mechanics | CC BY NC 4.0 | CHEMRXIV | 2024-07-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/668909685101a2ffa88bf5b4/original/effect-of-weak-intermolecular-interactions-on-the-ionization-of-benzene-derivatives-dimers.pdf |
60e89fd6b9b60109ee22dce2 | 10.26434/chemrxiv-2021-c12b9-v2 | Ten Essential Delocalization Learning Outcomes: How Well Are They Achieved? | OBJECTIVE: Delocalization (resonance) is a concept in organic chemistry that influences the chemical reactivity, activity, structure, and physical properties of molecules. However, the concept has proven challenging for students. The goal of the present study was to investigate to what extent ten essential delocalizati... | Myriam S. Carle; Romeo Junior El Issa; Nicolas Pilote; Alison B. Flynn | Chemical Education; Chemical Education - General | CC BY NC ND 4.0 | CHEMRXIV | 2021-07-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60e89fd6b9b60109ee22dce2/original/ten-essential-delocalization-learning-outcomes-how-well-are-they-achieved.pdf |
64a524489ea64cc167784a89 | 10.26434/chemrxiv-2023-4zjpd | Copper-Catalyzed Sulfimidations of Benzylic C(sp3)-H Bonds | In this study, we elucidate a novel strategy for benzylic C(sp3)-H activation, enabling the construction of C-S bonds through a copper-catalyzed sulfimidation process. Leveraging readily available methylarenes as substrates, our methodology offers an economically efficient and highly viable approach. The scalability of... | Xunbo Lu; Guoling Huang | Organic Chemistry; Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2023-07-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64a524489ea64cc167784a89/original/copper-catalyzed-sulfimidations-of-benzylic-c-sp3-h-bonds.pdf |
642d3e19db1a20696e8c57dd | 10.26434/chemrxiv-2023-cz438 | Complex formation of Cucurbit[6]uril with DABCO and DABCO derivatives: An experimental and DFT study | The complex formation of Cucurbit[6]uril with DABCO and DABCO derivatives in solution has been studied using calorimetric titrations. For a better understanding of factors influencing the complex formation, several DABCO derivatives have been synthesized. All compounds have been characterized. Inclusion complex formati... | Andreas Wego; Achim Zielesny | Organic Chemistry; Organic Synthesis and Reactions; Supramolecular Chemistry (Org.) | CC BY 4.0 | CHEMRXIV | 2023-04-10 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/642d3e19db1a20696e8c57dd/original/complex-formation-of-cucurbit-6-uril-with-dabco-and-dabco-derivatives-an-experimental-and-dft-study.pdf |
60c75048bb8c1a85623dbab7 | 10.26434/chemrxiv.13012907.v1 | Mechanosynthesis of a Coamorphous Formulation of Creatine with Citric Acid and Humidity–Mediated Transformation into a Cocrystal | We report a simple, efficient, and scalable mechanochemical method of
preparation of new creatine fitness supplement with increased solubility (compared to the creatine monohydrate) and
decreased acidity (compared to creatine hydrochloride). | Kyle B Pekar; Jonathan B Lefton; Christina McConville; Jewel Burleson; Daniel Sethio; Elfi Kraka; Tomce Runcevski | Food; Pharmaceutical Industry; Crystallography – Organic | CC BY NC ND 4.0 | CHEMRXIV | 2020-09-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75048bb8c1a85623dbab7/original/mechanosynthesis-of-a-coamorphous-formulation-of-creatine-with-citric-acid-and-humidity-mediated-transformation-into-a-cocrystal.pdf |
62fdd361f8cdca1ce7fd1444 | 10.26434/chemrxiv-2022-kmmbk-v2 | DNA-Assisted Selective Electrofusion (DASE) of Escherichia coli and Giant Lipid Vesicles | Synthetic biology and cellular engineering require chemical and physical alterations, which are typically achieved by fusing target cells with each other or with payload-carrying vectors. On one hand, electrofusion can efficiently induce the merging of biological cells and/or synthetic analogues via the application of ... | Sho Takamori; Pietro Cicuta; Shoji Takeuchi; Lorenzo Di Michele | Biological and Medicinal Chemistry; Nanoscience; Nanodevices; Bioengineering and Biotechnology; Biophysics | CC BY NC ND 4.0 | CHEMRXIV | 2022-08-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62fdd361f8cdca1ce7fd1444/original/dna-assisted-selective-electrofusion-dase-of-escherichia-coli-and-giant-lipid-vesicles.pdf |
633b26f5975e9477b1924891 | 10.26434/chemrxiv-2021-mxrxw-v3 | Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables | Long-acting injectables are considered one of the most promising therapeutic strategies for the treatment of chronic diseases as they can afford improved therapeutic efficacy, safety, and patient compliance. The use of polymer materials in such a drug formulation strategy can offer unparalleled diversity owing to the a... | Pauric Bannigan; Zeqing Bao; Riley Hickman; Matteo Aldeghi; Florian Häse; Alán Aspuru-Guzik; Christine Allen | Theoretical and Computational Chemistry; Materials Science; Polymer Science; Controlled-Release Systems; Drug delivery systems; Machine Learning | CC BY NC 4.0 | CHEMRXIV | 2022-10-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/633b26f5975e9477b1924891/original/machine-learning-models-to-accelerate-the-design-of-polymeric-long-acting-injectables.pdf |
65ca57679138d23161f3a65a | 10.26434/chemrxiv-2024-n7j2r | LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models | Transition metal complexes are a class of compounds with varied and versatile properties making them of great technological importance. Their applications cover a wide range of fields, either as metallodrugs in medicine or as materials, catalysts, batteries, solar cells, etc. The demand for the novel design of transiti... | Hongni Jin; Kenneth M. Merz, Jr | Theoretical and Computational Chemistry; Physical Chemistry; Organometallic Chemistry; Computational Chemistry and Modeling; Artificial Intelligence; Bioorganometallic Chemistry | CC BY 4.0 | CHEMRXIV | 2024-02-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65ca57679138d23161f3a65a/original/ligand-diff-3d-transition-metal-complex-generation-with-diffusion-models.pdf |
677c3647fa469535b9fecebd | 10.26434/chemrxiv-2025-6mxw9 | De novo designed β-hairpin peptides mimicking the LPMO copper-binding histidine brace motif | Lytic polysaccharide monooxygenases (LPMOs) are Cu-based enzymes that play a crucial role in lignocellulosic biomass degradation for use in biofuel production. These enzymes carry out the selective oxidation of C-H bonds in the sugar units, leading to the cleavage of the glycosidic bond. Creating LPMO mimics facilitate... | Enrico Falcone; Rosemary Tomey; Emma Turley; David Cannella; David Robinson; Luisa Ciano | Biological and Medicinal Chemistry; Inorganic Chemistry; Catalysis; Bioinorganic Chemistry; Chemical Biology; Biocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2025-01-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/677c3647fa469535b9fecebd/original/de-novo-designed-hairpin-peptides-mimicking-the-lpmo-copper-binding-histidine-brace-motif.pdf |
60c74a07bdbb898b2ea392d6 | 10.26434/chemrxiv.12137817.v1 | Voltage Relaxation to Detect the Onset of Lithium Plating on Graphite for Fast Charging | Li-ion battery fast charging is critical to reduce
electric vehicle ‘range anxiety’ and enable emerging technologies such as aerial
drones and high-performance portable electronics. Fast charging is primarily limited by lithium
plating on graphite, which can cause capacity fade and catastrophic cell
shorting. The abi... | Zachary M. Konz; Eric J. McShane; Bryan D. McCloskey | Energy Storage | CC BY NC ND 4.0 | CHEMRXIV | 2020-04-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74a07bdbb898b2ea392d6/original/voltage-relaxation-to-detect-the-onset-of-lithium-plating-on-graphite-for-fast-charging.pdf |
640f07467290f69f8ee96670 | 10.26434/chemrxiv-2023-fw96z-v2 | QBithm: towards the coherent control of robust spin qubits in quantum algorithms | Many efforts have succeeded over the last decade at lengthening the timescale in which spin qubits loss quantum information under free evolution. With these design principles, it is now timely to zoom out and take the whole picture: concerning applications that require user-driven evolutions, qubits should be assessed ... | Luis Escalera-Moreno | Materials Science; Nanoscience; Magnetic Materials; Nanostructured Materials - Materials; Nanostructured Materials - Nanoscience; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-03-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/640f07467290f69f8ee96670/original/q-bithm-towards-the-coherent-control-of-robust-spin-qubits-in-quantum-algorithms.pdf |
6304892c58843b62709a0863 | 10.26434/chemrxiv-2022-fg6j8 | Selectivity and stability of N-terminal targeting protein modification chemistries | Protein N-termini provide uniquely reactive motifs for single site protein modification. Though a number of reactions have been developed to target this site, the selectivity, generality, and stability of the conjugates formed has not been studied. We have therefore undertaken a comprehensive comparative study of the m... | Lydia Barber; Nicholas Yates; Martin Fascione; Alison Parkin; Glyn Hemsworth; Paul Genever; Christopher Spicer | Biological and Medicinal Chemistry; Organic Chemistry; Bioorganic Chemistry; Organic Synthesis and Reactions; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2022-08-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6304892c58843b62709a0863/original/selectivity-and-stability-of-n-terminal-targeting-protein-modification-chemistries.pdf |
60c757caf96a0001d7288d20 | 10.26434/chemrxiv.14459856.v1 | Developing Machine Learning Models for Ionic Conductivity of Imidazolium-Based Ionic Liquids | In this work, we have developed machine learning models based on support vector machine (SVM) and artificial neural network (ANN) to correlate ionic conductivity of imidazolium-based ionic liquids. The data, collected from the NIST ILThermo Database, spans six orders of magnitude and ranges from 275-475 K. Both models... | Pratik Dhakal; Jindal Shah | Machine Learning | CC BY NC ND 4.0 | CHEMRXIV | 2021-04-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c757caf96a0001d7288d20/original/developing-machine-learning-models-for-ionic-conductivity-of-imidazolium-based-ionic-liquids.pdf |
635744b618a8cc417d4fe946 | 10.26434/chemrxiv-2022-f6wp5 | Engineering Small Molecule Switches of Protein Function in Zebrafish Embryos
| Precise temporally regulated protein function directs the highly complex processes that make up embryo development. The zebrafish embryo is an excellent model organism to study develop-ment and conditional control over enzymatic activity is desirable to target chemical intervention to specific developmental events and ... | Wes Brown; Joshua Wesalo; Michael Tsang; Alexander Deiters | Biological and Medicinal Chemistry; Organic Chemistry; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2022-10-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/635744b618a8cc417d4fe946/original/engineering-small-molecule-switches-of-protein-function-in-zebrafish-embryos.pdf |
66869b5101103d79c5fe5efa | 10.26434/chemrxiv-2024-rpk9q | Distortion/Interaction Analysis via Machine Learning | Machine learning (ML) models have provided a highly efficient pathway to quantum mechanical accurate reaction barrier predictions. Previous approaches have, however, stopped at prediction of these barriers instead of developing predictive capabilities in reactivity analysis tasks such as distortion/interaction-activati... | Samuel Espley; Samuel Allsop; David Buttar; Simone Tomasi; Matthew Grayson | Theoretical and Computational Chemistry; Computational Chemistry and Modeling; Machine Learning; Chemoinformatics - Computational Chemistry | CC BY 4.0 | CHEMRXIV | 2024-07-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66869b5101103d79c5fe5efa/original/distortion-interaction-analysis-via-machine-learning.pdf |
67c855546dde43c90898d1ab | 10.26434/chemrxiv-2025-nrzhp | Direct Observation of Triplet-Triplet Energy Transfer Between C-Nucleotides of Thioxanthone and Naphthalene in DNA | Investigating the migration of excited-state energy in DNA is crucial for a deep understanding of protection mechanisms and light-induced DNA damage. While numerous reports focused on single electron transfer and Förster-type energy transfer in DNA, studies on the Dexter-type triplet-triplet energy transfer are scarce,... | Sebastian Häcker; Till J. B. Zähringer; Hans-Achim Wagenknecht; Christoph Kerzig | Physical Chemistry; Biological and Medicinal Chemistry; Chemical Biology; Photochemistry (Physical Chem.); Spectroscopy (Physical Chem.) | CC BY NC 4.0 | CHEMRXIV | 2025-03-07 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67c855546dde43c90898d1ab/original/direct-observation-of-triplet-triplet-energy-transfer-between-c-nucleotides-of-thioxanthone-and-naphthalene-in-dna.pdf |
62b075f57da6ce7d6718682a | 10.26434/chemrxiv-2022-0rb4h | Photoinduced Site-Selective C-H Functionalization by Pyridine N-oxide Based HAT Catalysts | Readily available and facilely tunable pyridine N-oxides have been developed as effective photoinduced hydrogen-atom-transfer (HAT) catalyst for site-selective C-H functionalizations of a broad range of C-H substrates, including unactivated al-kanes. Pyridine N-oxide radicals, catalytically generated from N-oxides by p... | Yongming Deng; Ban Wang; Cristina Ascenzi Pettenuzzo; Jujhar Singh; Gavin Mccabe; Logan Clark; Ryan Young; Jingzhi Pu | Organic Chemistry; Organic Synthesis and Reactions; Photochemistry (Org.) | CC BY NC ND 4.0 | CHEMRXIV | 2022-06-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62b075f57da6ce7d6718682a/original/photoinduced-site-selective-c-h-functionalization-by-pyridine-n-oxide-based-hat-catalysts.pdf |
662be608418a5379b0cf259f | 10.26434/chemrxiv-2024-tg4l3 | Expanding the repertoire of GalNAc analogues for cell-specific bioorthogonal tagging of glycoproteins | Glycosylation is a ubiquitous modification of proteins, necessitating approaches for its visualization and characterization. Bioorthogonally tagged monosaccharides have been instrumental to this end, offering a chemical view into the cell biology of glycans. Understanding the use of such monosaccharides by cellular bio... | Abdul Zafar; Sandhya Sridhar; Ganka Bineva-Todd; Anna Cioce; Nadia Abdulla; Vincent Chang; Stacy Malaker; David Hewings; Benjamin Schumann | Biological and Medicinal Chemistry; Biochemistry; Cell and Molecular Biology; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2024-04-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/662be608418a5379b0cf259f/original/expanding-the-repertoire-of-gal-n-ac-analogues-for-cell-specific-bioorthogonal-tagging-of-glycoproteins.pdf |
6694dc51c9c6a5c07a53fff6 | 10.26434/chemrxiv-2024-6b2hs | Iminobispyrazole (IBP) Photoswitches: Two Pyrazole Rings Can Be Better Than One | We recently demonstrated that suitably functionalised aryliminopyrazoles can exhibit useful photoswitching properties. In this study, we investigate the photoswitching potential of iminobispyrazoles (IBPs). We find that the regiochemistry of the IBPs strongly dictates their photoswitching properties, most notably, the ... | Jiarong Wu; Clara Li; Lasse Kreimendahl; Jake Greenfield | Organic Chemistry; Photochemistry (Org.); Physical Organic Chemistry; Supramolecular Chemistry (Org.) | CC BY NC ND 4.0 | CHEMRXIV | 2024-07-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6694dc51c9c6a5c07a53fff6/original/iminobispyrazole-ibp-photoswitches-two-pyrazole-rings-can-be-better-than-one.pdf |
62c9a775332f02a995e35b89 | 10.26434/chemrxiv-2022-68sr0 | Evaluation of the reaction mechanism between 1,4-dihydropyridines and α,β-unsaturated nitriles. | Hydride transfer reactions involving 1,4-dihydropyridines play a central role in bioorganic chemistry as they represent an important share of redox metabolism. For this class of reactions, the direct hydrid transfer is the commonly accepted mechanism, however an Alder-Ene-like pathway has been proposed as a plausible a... | David Adrian Saez; Stefan Vogt-Geisse; Esteban Vöhringer-Martinez | Theoretical and Computational Chemistry; Physical Chemistry; Organic Chemistry; Physical Organic Chemistry; Stereochemistry; Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2022-07-11 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62c9a775332f02a995e35b89/original/evaluation-of-the-reaction-mechanism-between-1-4-dihydropyridines-and-unsaturated-nitriles.pdf |
61475b4678257bce442252d7 | 10.26434/chemrxiv-2021-w8v42 | Setting up the HyDRA blind challenge for the microhydration of organic molecules | The procedure leading to the first HyDRA blind challenge for the prediction of water donor stretching vibrations in monohydrates of organic molecules is described. A training set of 10 monohydrates with experimentally known and published water donor vibrations is presented and a test set of 10 monohydrates with unknow... | Taija Lena Fischer; Margarethe Bödecker; Anne Zehnacker-Rentien; Ricardo A. Mata; Martin A. Suhm | Theoretical and Computational Chemistry; Physical Chemistry; Organic Chemistry; Computational Chemistry and Modeling; Physical and Chemical Properties; Spectroscopy (Physical Chem.) | CC BY 4.0 | CHEMRXIV | 2021-09-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61475b4678257bce442252d7/original/setting-up-the-hy-dra-blind-challenge-for-the-microhydration-of-organic-molecules.pdf |
6388b5f114d92d80ae9bf6db | 10.26434/chemrxiv-2022-65z24 | Effect of Polymer Composition and Morphology on Mechanochemical Activation in Nanostructured Triblock Copolymers | The effect of composition and morphology on mechanochemical activation in nanostructured block copolymers was investigated in a series of poly(methyl methacrylate)block-poly(n-butyl acrylate)-block-poly(methyl methacrylate) (PMMA-b-PnBA-b-PMMA) triblock copolymers containing a force-responsive spiropyran unit in the ce... | Zijian Huo; Swati Arora; Victoria Kong; Brandon Myrga; Antonia Statt; Jennifer Laaser | Polymer Science; Organic Polymers; Polymer morphology | CC BY NC ND 4.0 | CHEMRXIV | 2022-12-02 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6388b5f114d92d80ae9bf6db/original/effect-of-polymer-composition-and-morphology-on-mechanochemical-activation-in-nanostructured-triblock-copolymers.pdf |
61927df047f47ddf9da2480d | 10.26434/chemrxiv-2021-jl1z2 | Mapping the Morphological Landscape of Oligomeric Di-block Peptide Polymer Amphiphiles | Peptide polymer amphiphiles (PPAs) are highly tunable hybrid materials that achieve complex, protein-like assembly landscapes by combining sequence-dependent properties of peptides with structural diversity of polymers. Despite their promise as functional biomimetic materials, determining how polymer and peptide proper... | Benjamin Allen; Zoe Wright; Hailey Taylor; Thomas Oweida; Sabila Kader-Pinky; Emily Patteson; Kara Bucci; Caleb Cox; Yaroslava Yingling; Abigail Knight | Polymer Science; Nanoscience; Biopolymers; Polymer morphology; Nanostructured Materials - Nanoscience; Materials Chemistry | CC BY NC 4.0 | CHEMRXIV | 2021-11-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61927df047f47ddf9da2480d/original/mapping-the-morphological-landscape-of-oligomeric-di-block-peptide-polymer-amphiphiles.pdf |
61256760b136d69fc20e2d8e | 10.26434/chemrxiv-2021-pcfcs | Comparing Two Seized Drug Workflows for the Analysis of Synthetic Cannabinoids, Cathinones, and Opioids | As the challenges faced by drug chemists continue to persist due to the presence of synthetic opioids, novel psychoactive substances, and other emerging drugs, laboratories are continuing to look for new analytical approaches or techniques to ease the burdens. These new solutions can range from simple changes in existi... | Edward Sisco; Amber Burns; Elizabeth Schneider; Charles R. Miller IV; Laurel Bobka | Analytical Chemistry; Analytical Chemistry - General; Mass Spectrometry | CC BY NC ND 4.0 | CHEMRXIV | 2021-08-25 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61256760b136d69fc20e2d8e/original/comparing-two-seized-drug-workflows-for-the-analysis-of-synthetic-cannabinoids-cathinones-and-opioids.pdf |
62baed749ca5bb755ee9af5c | 10.26434/chemrxiv-2022-5bjb6 | Theoretical Investigation of Knowles Hydroamination Based on Systematic Exploration of Oxidation/Reduction Pathways for Photoredox-Catalyzed Radical Process | Systematic exploration of reaction paths based on quantum chemical calculations revealed the entire mechanism of Knowles’s light-promoted catalytic intramolecular hydroamination via radical processes. Bond formation/cleavage competes with single electron transfer (SET) from the catalyst/substrate to substrate/catalyst.... | Yu Harabuchi; Hiroki Hayashi; Hideaki Takano; Tsuyoshi Mita; Satoshi Maeda | Theoretical and Computational Chemistry; Organic Chemistry; Catalysis; Computational Chemistry and Modeling; Theory - Computational; Photocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2022-06-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62baed749ca5bb755ee9af5c/original/theoretical-investigation-of-knowles-hydroamination-based-on-systematic-exploration-of-oxidation-reduction-pathways-for-photoredox-catalyzed-radical-process.pdf |
65cc27be9138d2316111b9c8 | 10.26434/chemrxiv-2024-l53kk | Halocyclization of alkynoic thioester and oxidative aromatization in one-pot | This paper reports the halocyclization of alkynoic thioesters, as S-nucleophiles, with N-halosuccinimide, followed by oxidative aromatization with the same reagent for the one-pot synthesis of thiophenes, important heterocycles exhibiting remark-able applications in different disciplines. Brief mechanistic studies were... | Miari Kurihara; Hiroki Shigehisa | Organic Chemistry; Organic Synthesis and Reactions | CC BY 4.0 | CHEMRXIV | 2024-02-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65cc27be9138d2316111b9c8/original/halocyclization-of-alkynoic-thioester-and-oxidative-aromatization-in-one-pot.pdf |
61e533bceab6efb44ae40dad | 10.26434/chemrxiv-2022-12k2f-v2 | Cyclic 5-Membered Disulfides Are Not Selective Substrates of Thioredoxin Reductase, but Are Opened Nonspecifically | The cyclic five-membered disulfide 1,2-dithiolane has been used as the key element in numerous chemical biology probes. Contradictory views of this disulfide populate the literature: some reports describe it as being nonspecifically reduced, others as a highly specific substrate for thioredoxin reductase (TrxR). We her... | Jan Felber; Lena Poczka; Karoline Scholzen; Lukas Zeisel; Martin
S. Maier; Sander Busker; Ulrike Theisen; Christina Brandstädter; Katja Becker; Elias Arnér; Julia Ahlfeld; Oliver Thorn-Seshold | Biological and Medicinal Chemistry; Biochemistry; Chemical Biology; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2022-01-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61e533bceab6efb44ae40dad/original/cyclic-5-membered-disulfides-are-not-selective-substrates-of-thioredoxin-reductase-but-are-opened-nonspecifically.pdf |
645304b627fccdb3ea73c36e | 10.26434/chemrxiv-2023-8r2w6 | Metal- and Pyrolysis-Free Ionic Covalent Organic Framework Nanosheet for Efficient Oxygen Evolution Reaction | Metal-free electrocatalysts for oxygen evolution reaction (OER) are crucial to enable practical water splitting for future clean energy production. The preparation of such electrocatalysts remains a great challenge because they are difficult to obtain a high energy input due to the limitations of kinetically sluggish a... | Rui Wang; Ziqi Zhang; Jinquan Suo; Li Liao; Leibo Li; Zhuochen Yu; Jialong Song; Liangkui Zhu; Xinyu Guan; Yusran Yusran; Valentin Valtchev; Shilun Qiu; Qianrong Fang | Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2023-05-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/645304b627fccdb3ea73c36e/original/metal-and-pyrolysis-free-ionic-covalent-organic-framework-nanosheet-for-efficient-oxygen-evolution-reaction.pdf |
66568c9a418a5379b0851b6d | 10.26434/chemrxiv-2024-fmn3w | A Pyridinium Ylide-alkylation Strategy for the Structural Diversification of N-Carbamoyl Pyridinium Salts | A pyridinium-ylide alkylation strategy has been developed for accessing N,N-disubstituted carbamoyl pyridinium salts that possess multiple nucleophilic sites. The method was shown to be tolerant towards an array of different pyridinium scaffolds and common electrophiles; enabling access to structurally diverse pyridin... | Akash Sarkar; Benjamin Gossett; Michael Taylor | Organic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-06-04 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66568c9a418a5379b0851b6d/original/a-pyridinium-ylide-alkylation-strategy-for-the-structural-diversification-of-n-carbamoyl-pyridinium-salts.pdf |
60c740e69abda2abfdf8bda2 | 10.26434/chemrxiv.7879343.v1 | A Triple Layer of Immiscible Solvents for NMR Sample Preparation: Enhanced Sensitivity and Reduced Deuterated Solvent for Observation of Heteronuclei | <p>Organic chemistry labs routinely
perform NMR in a standard 5 mm NMR tube. NMR sample is prepared by filling the
lowermost 4 cm length of a regular 5 mm 0.d. tube that holds approximately 0.55
ml of a deuterated solvent. This is actually a sample dilution procedure as the
signal mainly comes from the central part, i.... | Bikash Baishya; Atish Chandra | Spectroscopy (Anal. Chem.) | CC BY 4.0 | CHEMRXIV | 2019-03-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c740e69abda2abfdf8bda2/original/a-triple-layer-of-immiscible-solvents-for-nmr-sample-preparation-enhanced-sensitivity-and-reduced-deuterated-solvent-for-observation-of-heteronuclei.pdf |
61fa9fdd49bd32ace24253eb | 10.26434/chemrxiv-2022-c9fp1 | Tuning the flexibility of MIL-88A(Sc) through synthetic optimisation and postsynthetic halogenation | Breathing in metal-organic frameworks (MOFs), the distinctive transformation between a porous phase and a less (or non) porous phase, often controls the uptake of guest molecules, endowing flexible MOFs with highly selective gas adsorptive properties. In highly flexible topologies, breathing behaviour can be tuned by l... | Catherine Walshe; Alexander Thom; Claire Wilson; Sanliang Ling; Ross Forgan | Inorganic Chemistry; Coordination Chemistry (Inorg.); Supramolecular Chemistry (Inorg.); Materials Chemistry; Crystallography – Inorganic | CC BY 4.0 | CHEMRXIV | 2022-02-09 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61fa9fdd49bd32ace24253eb/original/tuning-the-flexibility-of-mil-88a-sc-through-synthetic-optimisation-and-postsynthetic-halogenation.pdf |
676e80896dde43c908812aa1 | 10.26434/chemrxiv-2024-hg581 | Nanotechnology and Biopolymers: A Perfect Synergy for Modern Applications | This review comprehensively explores biodegradable polymer-based nanocomposites and their diverse applications, including water purification, environmental remediation, and hydrogen production. A detailed scientometric analysis highlights key trends and developments in biopolymers such as cellulose and chitosan. These ... | Hani Nasser Abdelhamid | Materials Science | CC BY NC ND 4.0 | CHEMRXIV | 2024-12-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/676e80896dde43c908812aa1/original/nanotechnology-and-biopolymers-a-perfect-synergy-for-modern-applications.pdf |
646fd2fabe16ad5c57e953b8 | 10.26434/chemrxiv-2023-dq01m-v3 | Informing methane emissions inventories using facility aerial measurements at midstream natural gas facilities | Increased interest in greenhouse gas (GHG) emissions, including recent legislative action and voluntary programs, has increased attention on quantifying, and ultimately reducing, methane emissions from the natural gas supply chain. While inventories used for public or corporate GHG policies have traditionally utilized ... | Jenna Brown; Tecle Rufael ; Matthew Harrison; Selina Roman-White; Gregory Ross ; Fiji George; Daniel Zimmerle | Energy | CC BY 4.0 | CHEMRXIV | 2023-05-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/646fd2fabe16ad5c57e953b8/original/informing-methane-emissions-inventories-using-facility-aerial-measurements-at-midstream-natural-gas-facilities.pdf |
6601a6cd9138d2316144253d | 10.26434/chemrxiv-2024-vxxkw | Extrusion of MOF-Polymer Nanocomposites with High MOF Loadings | While metal-organic frameworks (MOFs) hold great promise for a wide range of industrial applications, the challenges of handling fine crystalline powders have limited their adoption. MOF-polymer composites are one solution to this challenge, as composites or membranes are substantially easier to handle, however most ex... | Joshua A Powell; Jazmine Aiya D Marquez; Giles A Johnson; Ray O K Ozdemir; Qingsheng Wang | Materials Science; Polymer Science; Composites; Materials Processing; Nanostructured Materials - Materials; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-04-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6601a6cd9138d2316144253d/original/extrusion-of-mof-polymer-nanocomposites-with-high-mof-loadings.pdf |
635c5f3aca86b8169ec7e4a2 | 10.26434/chemrxiv-2022-52cn3 | EPISOL: A Software Package with Expanded Functions to Perform 3D-RISM Calculations for the Solvation of Chemical and Biological Molecules | Integral equation theory (IET) provides an effective solvation model for chemical and biological systems that balances computational efficiency and accuracy. We present a new software package, the Expanded Package for IET-based Solvation (EPISOL), that performs 3D-reference interaction site model (3D-RISM) calculations... | Siqin Cao; Michael Kalin; Xuhui Huang | Theoretical and Computational Chemistry; Physical Chemistry; Biological and Medicinal Chemistry; Computational Chemistry and Modeling | CC BY NC 4.0 | CHEMRXIV | 2022-10-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/635c5f3aca86b8169ec7e4a2/original/episol-a-software-package-with-expanded-functions-to-perform-3d-rism-calculations-for-the-solvation-of-chemical-and-biological-molecules.pdf |
6685010fc9c6a5c07a250bac | 10.26434/chemrxiv-2024-pggps | High Entropy Boride-SiC Composite: Synthesis, Characterization and Thermo-oxidative behaviour | Silicon carbide reinforced multicomponent high entropy diboride-based particulate composites (HEB-SiC) were fabricated by spark plasma sintering at 1800°C using diboride powders prepared from boro-carbothermal reduction method to investigate the influence of the addition of SiC (SiC content = 20, 40 vol%) on the micros... | Rahul Mitra; Subhra Sourav Jana; Venkateswaran Thiruvenkatam ; Chanchal Ghosh; Tanmoy Maiti; Krishanu Biswas | Materials Science; Ceramics; Composites | CC BY NC 4.0 | CHEMRXIV | 2024-07-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6685010fc9c6a5c07a250bac/original/high-entropy-boride-si-c-composite-synthesis-characterization-and-thermo-oxidative-behaviour.pdf |
67793c286dde43c908468c2a | 10.26434/chemrxiv-2025-8dblf | Development of Ethyl Hydrazide-Based Selective Histone Deacetylase 6 (HDAC6) PROTACs | Histone deacetylases (HDACs) are promising targets for epigenetic drug discovery. Additionally, targeted degradation of HDACs has emerged as a novel approach in medicinal chemistry and chemical biology. However, most inhibitors and degraders rely on the potentially genotoxic hydroxamate as a zinc-binding group (ZBG). I... | Daniel Stopper; Irina Honin; Felix Feller; Finn Kristian Hansen | Biological and Medicinal Chemistry | CC BY 4.0 | CHEMRXIV | 2025-01-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67793c286dde43c908468c2a/original/development-of-ethyl-hydrazide-based-selective-histone-deacetylase-6-hdac6-prota-cs.pdf |
60c745cd337d6c79d5e2705f | 10.26434/chemrxiv.10272041.v1 | Ab initio Molecular Dynamics of CdSe Quantum Dots Doped Glasses | <div>
<div>
<div>
<p>We have probed the local atomic structure of the interfacial structure between
the CdSe quantum dots (QDs) and sodium silicate glass matrix. Using ab initio
molecular dynamics simulations, we determined the structural properties and bond
length, in excellent agreement with previous expe... | Wenke Li; Xiujian Zhao; Chao Liu; François-Xavier Coudert | Theory - Computational | CC BY NC ND 4.0 | CHEMRXIV | 2019-11-15 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c745cd337d6c79d5e2705f/original/ab-initio-molecular-dynamics-of-cd-se-quantum-dots-doped-glasses.pdf |
6557b089dbd7c8b54b793327 | 10.26434/chemrxiv-2023-m34cq | Maximum and Comparative Efficiency Calculations for Integrated Capture and Conversion CO2 | The integration of CO2 capture and conversion has the potential to decrease the capital and energetic cost of utilizing dilute CO2 streams. Herein we evaluate the overall energy efficiency for electrochemical conversion of dilute CO2 streams to product. Additionally, the energetic requirement for the use of intermediar... | Aaron Appel; Jenny Yang | Catalysis; Energy; Electrocatalysis; Energy Storage; Fuels - Energy Science | CC BY NC ND 4.0 | CHEMRXIV | 2023-11-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6557b089dbd7c8b54b793327/original/maximum-and-comparative-efficiency-calculations-for-integrated-capture-and-conversion-co2.pdf |
65a1a59e66c13817294fccc3 | 10.26434/chemrxiv-2024-jpwhj | Competition Between Water-Water Hydrogen bonds and Water-pi Bonds in Pyrene-Water Cluster Anions | We present infrared spectra and density functional theory calculations of hydrated pyrene anion clusters with up to four water molecules. The experimental spectra were acquired using infrared Ar messenger photodissociation spectroscopy. Water molecules form clusters on the surface of the pyrene, forming hydrogen bonds ... | Heinrich Salzmann; Anne Rasmussen; Joel Eaves; J. Mathias WEBER | Physical Chemistry; Clusters; Spectroscopy (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2024-01-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65a1a59e66c13817294fccc3/original/competition-between-water-water-hydrogen-bonds-and-water-pi-bonds-in-pyrene-water-cluster-anions.pdf |
60c741ccbdbb89ecfea383c4 | 10.26434/chemrxiv.8131847.v1 | Development of Inhibitors Against Mycobacterium Abscessus tRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches | Mycobacterium abscessus (Mab) is a rapidly growing species of multidrug-resistant nontuberculous mycobacteria (NTM) that has emerged as a growing threat to individuals with cystic fibrosis, and other pre-existing chronic lung diseases. Mab pulmonary infections are difficult, or sometimes impossible, to treat and result... | Andrew J. Whitehouse; Sherine E. Thomas; Karen P. Brown; Alexander Fanourakis; Daniel Chan; M. Daben J. Libardo; Vitor Mendes; Helena I. M. Boshoff; R. Andres Floto; Chris Abell; Tom. L. Blundell; Anthony Coyne | Bioorganic Chemistry; Cell and Molecular Biology; Drug Discovery and Drug Delivery Systems; Microbiology | CC BY NC ND 4.0 | CHEMRXIV | 2019-05-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c741ccbdbb89ecfea383c4/original/development-of-inhibitors-against-mycobacterium-abscessus-t-rna-m1g37-methyltransferase-trm-d-using-fragment-based-approaches.pdf |
60c74bbebb8c1a10f23db28d | 10.26434/chemrxiv.12376469.v1 | Route Exploration and Synthesis of the Reported Pyridone-Based PDI Inhibitor STK076545 | The enzyme protein disulfide isomerase (PDI) is essential for the correct folding of proteins and the activation of certain cell surface receptors, and is a promising target for the treatment of cancer and thrombotic conditions. A previous high-throughput screen identified the commercial compound STK076545 as a promisi... | Eric Greve; Sergey Lindeman; Chris Dockendorff | Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2020-05-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74bbebb8c1a10f23db28d/original/route-exploration-and-synthesis-of-the-reported-pyridone-based-pdi-inhibitor-stk076545.pdf |
60c7512abb8c1a63ad3dbc33 | 10.26434/chemrxiv.13129709.v1 | Supramolecular Peptide Nanofibrils with Optimized Sequences and Molecular Structures for Efficient Retroviral Transduction | Amyloid-like peptide nanofibrils (PNFs) are abundant in nature providing rich bioactivities and playing both functional and pathological roles. The structural features responsible for their unique bioactivities are, however, still elusive. Supramolecular nanostructures are notoriously challenging to optimize, as sequen... | Stefanie Sieste; Thomas Mack; Edina Lump; Manuel Hayn; Desiree Schütz; Annika Röcker; Christoph Meier; Frank Kirchhoff; Tuomas Knowles; Francesco S. Ruggeri; Christopher Synatschke; Jan Münch; Tanja Weil | Biocompatible Materials; Biological Materials; Nanostructured Materials - Materials; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2020-10-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7512abb8c1a63ad3dbc33/original/supramolecular-peptide-nanofibrils-with-optimized-sequences-and-molecular-structures-for-efficient-retroviral-transduction.pdf |
6757f00c085116a133ea2fb1 | 10.26434/chemrxiv-2024-1twlf | Hydrophosphinylation of Alkynes via Neutral Magnesium Complexes: Evidence for Ligand Dependency in Structure-Activity Relationships | The pursuit of practical, straightforward, and sustainable methods for forming carbon-phosphorus bonds is crucial in both academia and industry. Traditional synthetic methods often rely on hazardous, halogenated precursors through salt-metathesis routes. In this study, we have synthesized and characterized magnesium co... | Darakshan Parveen; Sneha Mittal; Radhika Shrivas; Biswarup Pathak; Dipak Kumar Roy | Catalysis; Organometallic Chemistry; Homogeneous Catalysis; Ligand Design; Main Group Chemistry (Organomet.) | CC BY NC ND 4.0 | CHEMRXIV | 2024-12-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6757f00c085116a133ea2fb1/original/hydrophosphinylation-of-alkynes-via-neutral-magnesium-complexes-evidence-for-ligand-dependency-in-structure-activity-relationships.pdf |
67a60d1981d2151a02821028 | 10.26434/chemrxiv-2025-8l8jw | Discovery and SAR Exploration of Novel Nanomolar 3,4-dihydroquinazolin-2(1H)-one Non-Nucleoside Reverse Transcriptase Inhibitors | HIV continues to affect people every day and is still considered a global pandemic. Due to the absence of a cure or a vaccine, patients are subjected to a life-long treatment that is often complicated by antiviral drug resistance, highlighting the need to develop new therapies. One of the key targets for this antiviral... | Eline Goffin; Laurynn Torfs; David Švestka; Kristien Erven; Kris Uyttersprot; Cindy Heens; Simon Wilms; Jef Rozenski; Eveline Lescrinier; Christophe Pannecouque; Peter Verwilst | Biological and Medicinal Chemistry; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2025-02-10 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67a60d1981d2151a02821028/original/discovery-and-sar-exploration-of-novel-nanomolar-3-4-dihydroquinazolin-2-1h-one-non-nucleoside-reverse-transcriptase-inhibitors.pdf |
64b13157ae3d1a7b0dae2722 | 10.26434/chemrxiv-2023-20hd2-v3 | Real-time single-molecule monitoring and control of nanoparticle formation | Methods capable of controlling synthesis at the level of an individual nanoparticle are a key step towards improved reproducibility and scalability in engineering complex nanomaterials. To address this, we combine spatially-patterned activation of the photoreductant sodium pyruvate with interferometric scattering micro... | Yujie Guo; Vivien Walter; Steven Vanuytsel; Christopher Parperis; Jason Sengel; Eve Weatherill; Mark Wallace | Physical Chemistry; Nanoscience; Nanostructured Materials - Nanoscience; Chemical Kinetics | CC BY NC 4.0 | CHEMRXIV | 2023-07-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64b13157ae3d1a7b0dae2722/original/real-time-single-molecule-monitoring-and-control-of-nanoparticle-formation.pdf |
67a1a4c5fa469535b9fd9b37 | 10.26434/chemrxiv-2025-hfmv4-v2 | Fully-Functionalized Natural Product Probes to Expand the Chemical Tractability of the Human Proteome | Photoaffinity-based chemical proteomic (chemoproteomic) methods have emerged as a powerful means for proteome-wide mapping of ligandable proteins directly in cells as well as the concatenate discovery of small molecule chemical probes. However, due to the relatively low throughput of screening small molecule libraries ... | Christian Chaheine; Louis Conway; Christopher Parker | Biological and Medicinal Chemistry; Organic Chemistry; Natural Products; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2025-02-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67a1a4c5fa469535b9fd9b37/original/fully-functionalized-natural-product-probes-to-expand-the-chemical-tractability-of-the-human-proteome.pdf |
663f0c6191aefa6ce1b3e7ce | 10.26434/chemrxiv-2024-rmvt4 | Selective oxidative coupling of methane via surface-confined methyl-radical transformation | Directly converting methane into valuable-added chemicals and fuels is a grand challenge in chemistry. Methyl radical (CH3), a highly reactive and short-lived key intermediate, is generally involved in direct-methane-conversion processes, but its reaction is difficult to control, especially at elevated temperatures in ... | Shihui Zou; Junxing Wang; Jian Liu; Qiuyue Zhou; Yang Pan; Wentao Yuan; Jingbo Hu; Yue Wang; Jiuzhong Yang; Yong Wang; Juanjuan Liu; Lu Ma; Yonghua Du; Bo Yang; Jie Fan | Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2024-05-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/663f0c6191aefa6ce1b3e7ce/original/selective-oxidative-coupling-of-methane-via-surface-confined-methyl-radical-transformation.pdf |
65e654d266c138172932dd2b | 10.26434/chemrxiv-2024-mhs6s | Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes | The application of machine learning models to the prediction of reaction outcomes currently needs large and/or highly featurized datasets. We show that a chemistry-aware model, NERF, which mimics the bonding changes that occur during reactions, allows for highly accurate predictions of the outcomes of Diels–Alder react... | Angus Keto; Taicheng Guo; Morgan Underdue; Thijs Stuyver; Connor Coley; Xiangliang Zhang; Elizabeth Krenske; Olaf Wiest | Theoretical and Computational Chemistry; Organic Chemistry; Machine Learning | CC BY NC ND 4.0 | CHEMRXIV | 2024-03-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65e654d266c138172932dd2b/original/data-efficient-chemistry-aware-machine-learning-predictions-of-diels-alder-reaction-outcomes.pdf |
6710126112ff75c3a1a26f39 | 10.26434/chemrxiv-2024-jwcvd-v2 | Autocatalytic Activation of a Ruthenium-PNN-Pincer Hydrogenation Catalyst | In this article, we describe a detailed experimental and computational study of the activation mechanism for a highly active PNN-pincer ruthenium(0) pre-catalyst for the hydrogenation of polar organic compounds. The pre-catalyst activates by reaction with two equivalents of hydrogen, resulting in a net oxidative additi... | Jose Fernando Carbajal Perez; Fallyn Kirlin; Eamon Reynolds; Cole Altomare-Jarczyk; Benjamin Joseph; Jason Keith; Anthony Chianese | Catalysis; Organometallic Chemistry; Homogeneous Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2024-10-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6710126112ff75c3a1a26f39/original/autocatalytic-activation-of-a-ruthenium-pnn-pincer-hydrogenation-catalyst.pdf |
65df6debe9ebbb4db97bc992 | 10.26434/chemrxiv-2024-6g4px | A de novo metalloenzyme for cerium photoredox catalysis | Cerium photoredox catalysis has emerged as a powerful strategy to activate molecules under mild conditions. Radical intermediates are formed using visible light and simple complexes of the earth-abundant lanthanide. However, it remains a major challenge to achieve stereocontrol in these reactions. Here, we report an ar... | Andreas Sebastian Klein; Florian Leiss-Maier; Rahel Mühlhofer; Benedikt Boesen; Ghulam Mustafa; Hannah Kugler; Cathleen Zeymer | Catalysis; Biocatalysis; Photocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2024-02-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65df6debe9ebbb4db97bc992/original/a-de-novo-metalloenzyme-for-cerium-photoredox-catalysis.pdf |
64146ce72bfb3dc251ec90f6 | 10.26434/chemrxiv-2023-5btjr | On the short and long phosphorescence lifetimes of aromatic carbonyls | This work uses theoretical and computational methods to investigate the relationship between phosphorescence lifetime and the electronic character of the lowest triplet state of aromatic carbonyls. It shows that phosphorescence is due to a direct spin-orbit coupling (SOC) mechanism modulated by permanent dipoles when t... | Saikat Mukherjee; Moumita Kar; Mansi Bhati; Xing Gao; Mario Barbatti | Theoretical and Computational Chemistry; Theory - Computational | CC BY 4.0 | CHEMRXIV | 2023-03-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64146ce72bfb3dc251ec90f6/original/on-the-short-and-long-phosphorescence-lifetimes-of-aromatic-carbonyls.pdf |
662b266591aefa6ce176ac4e | 10.26434/chemrxiv-2024-k45wj | Sulfur-Bridged Diazulenylmethyl Cations: Formation of Charge-Segregated Assembly with High Charge-Carrier Mobility | Sulfur-bridged diazulenylmethyl cations were synthesized and exhibited high stability even under basic conditions (pH 10) due to the delocalization of positive charge over the whole pai-conjugated skeleton. As a result of the effective delocalization and the absence of orthogonally oriented bulky substituents, the cati... | Satoshi Takahashi; Masahito Murai; Yusuke Hattori; Shu Seki; Takeshi Yanai; Shigehiro Yamaguchi | Organic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-04-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/662b266591aefa6ce176ac4e/original/sulfur-bridged-diazulenylmethyl-cations-formation-of-charge-segregated-assembly-with-high-charge-carrier-mobility.pdf |
674f9311f9980725cff1574d | 10.26434/chemrxiv-2024-bvdw5 | Exploring Structure-Property Relationships of Phenothiazine-based Hole As Materials for Optoelctronics and large band perovskite solar cells | This study focuses on the synthesis and characterization of three novel phenothiazine-based hole transporting materials (HTMs) with wide band gaps, specifically designed for large bandgap MAPbBr3 perovskite solar cells. The plan to investigate the relationship between device performance and the structural variations i... | MOHAMED MAGDY HASSAN DESOKY | Organic Chemistry; Energy; Photovoltaics; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-12-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/674f9311f9980725cff1574d/original/exploring-structure-property-relationships-of-phenothiazine-based-hole-as-materials-for-optoelctronics-and-large-band-perovskite-solar-cells.pdf |
675bd9d57be152b1d0d4394a | 10.26434/chemrxiv-2024-btcx0 | Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond | Carbon dioxide can be transformed into valuable chemical building blocks, including C2-carboxylated 1,3-azoles, which have potential applications in pharmaceuticals, cosmetics, and pesticides. However, only a small fraction of the millions of available 1,3-azoles are carboxylated at the C2 position, highlighting signif... | Kerrin Janssen; Jonny Proppe | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Organic Chemistry; Organic Synthesis and Reactions; Machine Learning; Chemoinformatics - Computational Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-12-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/675bd9d57be152b1d0d4394a/original/predicting-and-explaining-yields-with-machine-learning-for-carboxylated-azoles-and-beyond.pdf |
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