Chemical Data
Collection
Natural language datasets with a chemistry theme • 10 items • Updated
Datasets:
id stringlengths 24 24 | doi stringlengths 28 32 | title stringlengths 8 495 | abstract stringlengths 17 5.7k | authors stringlengths 5 2.65k | categories stringlengths 4 700 | license stringclasses 3
values | origin stringclasses 1
value | date stringdate 1970-01-01 00:00:00 2025-03-24 00:00:00 | url stringlengths 119 367 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
65ec5d199138d23161161b2c | 10.26434/chemrxiv-2024-chjqg | Design and synthesis of dinuclear bismuth(III) complexes with potent ribonuclease-like activity | Several metal complexes with ribonuclease-like activity have been developed as chemical biology tools for RNA regulation. However, their RNA-cleavage activity is insufficient under physiological conditions. Here, we have identified novel dinuclear bismuth(III) complexes that contain dipyridine/dipicolinate-based ligand... | Yutaro Hanatani; Takashi Kurohara; Yasunobu Yamashita; Sacha Marynberg; Yuri Takada; Yukihiro Itoh; Takayoshi Suzuki | Biological and Medicinal Chemistry; Catalysis; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2024-03-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65ec5d199138d23161161b2c/original/design-and-synthesis-of-dinuclear-bismuth-iii-complexes-with-potent-ribonuclease-like-activity.pdf |
667f154c5101a2ffa8d09a20 | 10.26434/chemrxiv-2024-srxfv | NQO1-responsive Prodrug for in Cellulo Release of Cytochalasin B as Cancer Cell-targeted Migrastatic | Migrastatic drugs targeting cell motility and thereby suppress invasiveness of solid cancer cells, including their ability to metastasize and establish secondary tumors, are of high interest and have the potential to bring about a paradigm shift in the treatment of solid cancer. Cytochalasans, such as cytochalasin B, a... | Mervic D. Kagho; Katharina Schmidt; Christopher Lambert; Lili Jia; Klemens Rottner; Marc Stadler; Theresia Stradal; Philipp Klahn | Biological and Medicinal Chemistry; Organic Chemistry; Natural Products; Cell and Molecular Biology; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2024-07-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/667f154c5101a2ffa8d09a20/original/nqo1-responsive-prodrug-for-in-cellulo-release-of-cytochalasin-b-as-cancer-cell-targeted-migrastatic.pdf |
66870100c9c6a5c07a4df229 | 10.26434/chemrxiv-2024-r21dm | Boosting Synergistic Effects Between PtGe Nanoalloys and 2D Materials for PEMFC Applications | In the present work we have investigated the stability, CO poisoning tendency and HOR and ORR activities of small-sized monometallic Pt and bimetallic PtGe nanoclusters deposited on a series of 2D supports. By means of global minima search and mechanistic studies at the density functional theory (DFT) level, a screenin... | Andoni Ugartemendia; Ramón M. Bergua; Jose M. Mercero; Elisa Jimenez-Izal | Theoretical and Computational Chemistry; Physical Chemistry; Catalysis; Electrocatalysis; Nanocatalysis - Reactions & Mechanisms; Electrochemistry - Mechanisms, Theory & Study | CC BY 4.0 | CHEMRXIV | 2024-07-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66870100c9c6a5c07a4df229/original/boosting-synergistic-effects-between-pt-ge-nanoalloys-and-2d-materials-for-pemfc-applications.pdf |
60c7442b842e657dcbdb23c4 | 10.26434/chemrxiv.8085143.v3 | Macrocycles of Higher ortho-Phenylenes: Assembly and Folding | <p>Higher-order structure in abiotic foldamer systems represents an important but largely unrealized goal. As one approach to this challenge, covalent assembly can be used to assemble macrocycles with foldamer subunits in well-defined spatial relationships. Such systems have previously been shown to exhibit self-sortin... | Zacharias Kinney; Viraj Kirinda; Scott Hartley | Organic Synthesis and Reactions; Physical Organic Chemistry; Computational Chemistry and Modeling; Self-Assembly | CC BY NC ND 4.0 | CHEMRXIV | 2019-08-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7442b842e657dcbdb23c4/original/macrocycles-of-higher-ortho-phenylenes-assembly-and-folding.pdf |
60c747ce337d6cb87fe27406 | 10.26434/chemrxiv.11799096.v1 | H–Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveil an Alternative Pathway to Dimethyl Sulfoxide. | <div> Elucidation of the oxidation mechanism of naturally emitted reduced sulfur compounds, especially dimethyl sulfide, plays a central role in understanding background acid precipitation in the natural environment. Most frequently, theoretical studies of the addition and H-elimination reactions of dimethyl sulfide wi... | Zoi Salta; Jacopo Lupi; Vincenzo Barone; Oscar Ventura | Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2020-02-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c747ce337d6cb87fe27406/original/h-abstraction-from-dimethyl-sulfide-in-the-presence-of-an-excess-of-hydroxyl-radicals-a-quantum-chemical-evaluation-of-thermochemical-and-kinetic-parameters-unveil-an-alternative-pathway-to-dimethyl-sulfoxide.pdf |
60c744ba702a9b2d8618a8be | 10.26434/chemrxiv.9899675.v1 | Visualizing Solid-State Molecular Motion by a Common Structural Determination Technique | Solid-state molecular
motion plays a vital role in many advanced technologies. However, visualization
of these processes is still challenging due to the limitation of characterization
method. In this work, a common structural determination technique, single-crystal
X-ray diffraction, is applied to “see” the static and ... | Jun Zhang; Haoke Zhang; Junkai Liu; Jacky W. Y. Lam; Ben Zhong Tang | Crystallography – Organic | CC BY NC ND 4.0 | CHEMRXIV | 2020-07-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c744ba702a9b2d8618a8be/original/visualizing-solid-state-molecular-motion-by-a-common-structural-determination-technique.pdf |
645c406ea32ceeff2d6f4d9a | 10.26434/chemrxiv-2023-5m85h | A general photocatalytic strategy for nucleophilic amination of primary and secondary benzylic C–H bonds | We report a visible-light photoredox-catalyzed method that enables nucleophilic amination of primary and secondary
benzylic C(sp3)–H bonds. A novel amidyl radical precursor and organic photocatalyst operate in tandem to transform primary and secondary benzylic C(sp3)–H bonds into carbocations via sequential hydrogen at... | Madeline Ruos; R. Garrison Kinney; Oliver Ring; Abigail Doyle | Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Homogeneous Catalysis; Photocatalysis | CC BY NC 4.0 | CHEMRXIV | 2023-05-11 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/645c406ea32ceeff2d6f4d9a/original/a-general-photocatalytic-strategy-for-nucleophilic-amination-of-primary-and-secondary-benzylic-c-h-bonds.pdf |
60e90d48af9cdb8c3eda5a73 | 10.26434/chemrxiv-2021-tk6rt-v2 | An Integrative Resource for Network-Based Investigation of COVID-19 Combinatorial Drug Repositioning and Mechanism of Action | An effective monotherapy to target the complex and multifactorial pathology of SARS-CoV-2 infection poses a challenge to drug repositioning, which can be improved by combination therapy. We developed an online network pharmacology-based drug repositioning platform, COVID-CDR (http://vafaeelab.com/COVID19repositioning.h... | A K M Azad; Shadma Fatima; Alexander Capraro; Shafagh A. Waters; Fatemeh Vafaee | Biological and Medicinal Chemistry; Analytical Chemistry; Bioinformatics and Computational Biology | CC BY NC ND 4.0 | CHEMRXIV | 2021-07-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60e90d48af9cdb8c3eda5a73/original/an-integrative-resource-for-network-based-investigation-of-covid-19-combinatorial-drug-repositioning-and-mechanism-of-action.pdf |
60c73e3bee301c57d2c786ca | 10.26434/chemrxiv.6233393.v2 | Antimicrobial Chitosan-G-poly(AMPS-Co-AA-Co-AM)/Ground Basalt Composite Hydrogel: Synthesis and Characterization | This paper presents for the first time the introduction of ground basalt into the network of a chitosan based hydrogel and the enhancement of the bactericidal activity of<br /> the hydrogel.<br /> | Majd said; yomen atassi; Mohammad Tally; Maissa Kattan; Lamia Kouba | Biopolymers; Hydrogels | CC BY NC ND 4.0 | CHEMRXIV | 1970-01-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73e3bee301c57d2c786ca/original/antimicrobial-chitosan-g-poly-amps-co-aa-co-am-ground-basalt-composite-hydrogel-synthesis-and-characterization.pdf |
60f0b8a21053174f5340c8fc | 10.26434/chemrxiv-2021-pjr3l-v2 | MB-Fit: Software Infrastructure for Data-Driven Many-Body Potential Energy Functions | Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recently been shown to provide high accuracy in the description of molecular... | Ethan Bull-Vulpe; Marc Riera; Andreas Goetz; Francesco Paesani | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Theory - Computational; Machine Learning | CC BY NC ND 4.0 | CHEMRXIV | 2021-07-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60f0b8a21053174f5340c8fc/original/mb-fit-software-infrastructure-for-data-driven-many-body-potential-energy-functions.pdf |
62d572c74e76bf7ac794808a | 10.26434/chemrxiv-2022-97gp2 | Structure elucidation, biosynthesis, total synthesis and antibacterial in-vivo efficacy of myxobacterial Corramycin | Herein, we describe the myxobacterial natural product Corramycin (1) isolated from Corallococcus coralloides (C. coralloides). Corramycin is a linear peptide containing an unprecedented (2R,3S) N-methyl-β-hydroxy histidine moiety and exhibiting anti-Gram-negative activity against Escherichia coli. Moreover, we descri... | Cédric Couturier; Sebastian Groß; Alexander von Tesmar; Judith Hoffmann; Selina Deckarm; Anouchka Fievet; Nelly Dubarry; Thomas Taillier; Christoph Pöverlein; Heike Stump; Michael Kurz; Luigi Toti; Sabine Haag Richter; Dietmar Schummer; Philippe Sizun; Michael Hoffmann; Ram Prasad Awal; Nestor Zaburannyi; Kirsten Harmr... | Biological and Medicinal Chemistry; Bioengineering and Biotechnology; Bioinformatics and Computational Biology; Drug Discovery and Drug Delivery Systems | CC BY 4.0 | CHEMRXIV | 2022-07-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62d572c74e76bf7ac794808a/original/structure-elucidation-biosynthesis-total-synthesis-and-antibacterial-in-vivo-efficacy-of-myxobacterial-corramycin.pdf |
64a516a89ea64cc167760139 | 10.26434/chemrxiv-2023-625fl | Ortho O-Annulated AzaBenzannulated PeryleneDiimide and BisAzaCoroneneDiimide | The development of new n-type organic semiconductors is crucial to the development of organic electronics. The introduction of heteroatoms into electron-acceptor units enables their properties to be fine-tuned and new applications to emerge. In this study, we present the preparation of BisAzaCoroneneDiimide derivatives... | Arthur H. G. David; Daryna Shymon; Hayley Melville; Lou-Ann Accou; Adèle Gapin; Magali Allain; Olivier Alévêque; Maximilien Force; Alexis Grosjean; Pietrick Hudhomme; Laura Le Bras; Antoine Goujon | Organic Chemistry | CC BY 4.0 | CHEMRXIV | 2023-07-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64a516a89ea64cc167760139/original/ortho-o-annulated-aza-benzannulated-perylene-diimide-and-bis-aza-coronene-diimide.pdf |
670c523351558a15eff8ead0 | 10.26434/chemrxiv-2024-3rp1x | Thermochemical Heterolytic Hydrogenation Catalysis Proceeds Through Polarization-Driven Hydride Transfer | Heterolytic hydrogenations, which split H2 across a hydride acceptor and proton acceptor, are a key class of reactions that span the chemical value chain, including CO2 hydrogenation to formate and NADH regeneration from NAD+. The dominant mechanistic models for heterogeneous catalysis of these reactions invoke classic... | Hai-Xu Wang; Yogesh Surendranath | Inorganic Chemistry; Catalysis; Electrochemistry; Heterogeneous Catalysis; Nanocatalysis - Reactions & Mechanisms | CC BY NC ND 4.0 | CHEMRXIV | 2024-10-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/670c523351558a15eff8ead0/original/thermochemical-heterolytic-hydrogenation-catalysis-proceeds-through-polarization-driven-hydride-transfer.pdf |
60c751a9f96a00e81a28806d | 10.26434/chemrxiv.13138751.v1 | Collaborative Profile-QSAR: A Natural Platform for Building Collaborative Models Among Competing Companies | Article describing collaborative modeling between competitor companies by sharing single-task models and incorporating them into stacked multi-task Profile-QSAR models, without sharing chemical structures, activity data or biological targets. Data are ~20 million pIC50s from ~12,000 Novartis internal dose-response assa... | Eric Martin; Xiangwei Zhu | Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2020-11-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c751a9f96a00e81a28806d/original/collaborative-profile-qsar-a-natural-platform-for-building-collaborative-models-among-competing-companies.pdf |
60c7420b842e65af08db1fc2 | 10.26434/chemrxiv.8206247.v1 | A Strategy for Thioamide Incorporation During Fmoc Solid-Phase Peptide Synthesis with Robust Stereochemical Integrity | We describe a method to protect the sensitive stereochemistry of the thioamide—in analogy to the protection of the functional groups of amino acid side chains—in order to preserve the thioamide moiety during peptide elongation.<br /> | luis camacho III; Bryan J. Lampkin; Brett VanVeller | Stereochemistry; Bioinorganic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2019-05-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7420b842e65af08db1fc2/original/a-strategy-for-thioamide-incorporation-during-fmoc-solid-phase-peptide-synthesis-with-robust-stereochemical-integrity.pdf |
6660325921291e5d1d1e2005 | 10.26434/chemrxiv-2024-mm5qz | Water-templated growth of interfacial superglue polymers for tunable thin films and in-situ fluid encapsulation | Thin polymer films are indispensable elements in numerous technologies ranging from liquid encapsulation to biotechnology to electronics. However, their production typically relies on wet chemistry involving organic solvents or chemical vapor deposition, necessitating elaborate equipment and often harsh conditions. Her... | Jampani VSR; Miha Skarabot; Urban Mur; Damien Baigl; Ulrich Jonas; Jan Lagerwall; Miha Ravnik; Manos Anyfantakis | Materials Science; Polymer Science; Nanoscience; Surfactants; Thin Films; Polymerization (Polymers) | CC BY NC ND 4.0 | CHEMRXIV | 2024-06-07 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6660325921291e5d1d1e2005/original/water-templated-growth-of-interfacial-superglue-polymers-for-tunable-thin-films-and-in-situ-fluid-encapsulation.pdf |
60c756e1842e65d1d2db459d | 10.26434/chemrxiv.14338907.v1 | Record High Magnetic Anisotropy in Three Coordinate MnIII and CrII Complexes: A Theoretical Perspective | <p><i>Ab
initio</i> calculations performed in two
three-coordinate complexes [Mn{N(SiMe<sub>3</sub>)<sub>2</sub>}<sub>3</sub>]
(1) and [K(18-crown-6)(Et<sub>2</sub>O)<sub>2</sub>][Cr{N(SiMe<sub>3</sub>)<sub>2</sub>}<sub>3</sub>]
(2) reveal record-high magnetic anisotropy with the <i>D</i> values -64 cm<sup>-1</sup> and... | Arup Sarkar; Reshma Jose; Harshit Ghosh; Rajaraman Gopalan; Gopalan Rajaraman | Coordination Chemistry (Inorg.); Magnetism; Theory - Inorganic | CC BY NC ND 4.0 | CHEMRXIV | 2021-03-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c756e1842e65d1d2db459d/original/record-high-magnetic-anisotropy-in-three-coordinate-mn-iii-and-cr-ii-complexes-a-theoretical-perspective.pdf |
62558d745b90099a9a0bc0c1 | 10.26434/chemrxiv-2022-9fr99 | Expanding the PROTAC Toolbox: Targeted Degradation of the Deubiquitinase USP7 in Cancer | Targeting deubiquitinating enzymes (DUBs) has emerged as a promising therapeutic approach in several human cancers and other diseases. DUB inhibitors are exciting pharmacological tools but often exhibit limited cellular potency. Here we report PROTACs based on an ubiquitin-specific protease 7 (USP7) inhibitor scaffold ... | Arunima Murgai; Izidor Sosič; Martina Gobec; Patricia Lemnitzer; Matic Proj; Sophie Wittenburg; Michael Gütschow; Jan Krönke; Christian Steinebach | Biological and Medicinal Chemistry; Biochemistry; Chemical Biology; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2022-04-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62558d745b90099a9a0bc0c1/original/expanding-the-protac-toolbox-targeted-degradation-of-the-deubiquitinase-usp7-in-cancer.pdf |
60c74545842e652e97db25e3 | 10.26434/chemrxiv.9942680.v2 | Photophysical Investigation of 8-amino 2-Naphthol in Different Micellar Environment | *8-amino 2-naphthol (8A2NP) is an interesting molecule containing both proton acceptor (-NH<sub>2</sub>) and proton
donating (-OH) groups. Our earlier investigation on the
photophysics / photochemistry of 8A2NP reveals that its prototropic behavior is sensitive to the solvent polarity and pH. Interesting
photophysical... | Neetu Pandey; Richa Gahlaut; Pramod Pandey; Priyanka Arora; Kalpana Tiwari; Neeraj K. Joshi; Hem C. Joshi; Sanjay Pant | Dyes and Chromophores; Surfactants | CC BY NC ND 4.0 | CHEMRXIV | 2019-10-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74545842e652e97db25e3/original/photophysical-investigation-of-8-amino-2-naphthol-in-different-micellar-environment.pdf |
60c75667469df4f59bf452e1 | 10.26434/chemrxiv.14237336.v1 | Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies | Layered materials, such as \ce{MoS2}, have a wide range of potential applications due to the properties of a single layer which often differ from the bulk material. They are of particular interest as ultra-thin diffusion barriers in semi-conductor device interconnects and as supports for low dimensional metal catalyst... | Cara-Lena Nies; Michael Nolan | Catalysts; Nanostructured Materials - Materials; Computational Chemistry and Modeling; Materials Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2021-03-19 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75667469df4f59bf452e1/original/prediction-of-co-and-ru-nanocluster-morphology-on-2d-mo-s2-from-interaction-energies.pdf |
60c747459abda24993f8c8a2 | 10.26434/chemrxiv.11591973.v1 | Controlling the Morphology of Copper-Silica Nanocomposites from Laser Ablation in Liquid | <div>
<div>
<div>
<p>Synthesis of copper-silica nanocomposites with controllable morphology and
composition were produced with a one-step femtosecond reactive laser ablation
in liquid (fs-RLAL) technique. The composite nanomaterials were generated
by focusing femtosecond near-IR laser pulses onto a silicon ... | Mallory John; Katharine Tibbetts | Nanocatalysis - Catalysts & Materials; Nanostructured Materials - Nanoscience | CC BY NC ND 4.0 | CHEMRXIV | 2020-01-17 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c747459abda24993f8c8a2/original/controlling-the-morphology-of-copper-silica-nanocomposites-from-laser-ablation-in-liquid.pdf |
60c755ad9abda20ceef8e3f3 | 10.26434/chemrxiv.13660982.v3 | Large Scale Profiling of SARS-CoV-2-Infected Patients Identified Potential Therapeutic Host Targets and Drug Candidates for COVID-19 | Given the rapid spread of SARS-CoV-2 and rising death toll of COVID-19 in the current
absence of effective treatments, it is imperative that therapeutics are developed and made
available to patients as quickly as possible. Publicly available COVID-19 patient data can be used
to identify host therapeutic targets, tailor... | Sidharth Jain; Samantha Rego; Sivanesan Dakshanamurthy | Bioinformatics and Computational Biology; Drug Discovery and Drug Delivery Systems; Microbiology | CC BY NC ND 4.0 | CHEMRXIV | 2021-02-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c755ad9abda20ceef8e3f3/original/large-scale-profiling-of-sars-co-v-2-infected-patients-identified-potential-therapeutic-host-targets-and-drug-candidates-for-covid-19.pdf |
6725f0315a82cea2facb81e8 | 10.26434/chemrxiv-2024-5j3fm | A Cooperative Model for Metallocene Catalyst Activation by Methylaluminoxane | Activation of rac-Me2Si(η5-Ind)2ZrMe2 (SBIZrMe2) and sheet models for MAO, (MeAlO)6(Me3Al)4 (6,4), (MeAlO)7(Me3Al)5 (7,5), and (MeAlO)26(Me3Al)9 (26,9) has been studied by DFT. These activators can reversibly form an outer-sphere ion-pair (OSIP) [SBIZrMe2AlMe2] [(MeAlO)n(Me3Al)mMe] 3 ([n,m]− = [7,4]−and [26,8]−) or a c... | Scott Collins; Mikko Linnolahti | Theoretical and Computational Chemistry; Catalysis; Organometallic Chemistry; Computational Chemistry and Modeling; Homogeneous Catalysis; Polymerization (Organomet.) | CC BY 4.0 | CHEMRXIV | 2024-11-07 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6725f0315a82cea2facb81e8/original/a-cooperative-model-for-metallocene-catalyst-activation-by-methylaluminoxane.pdf |
668db4e001103d79c58887d3 | 10.26434/chemrxiv-2024-st71n | Theoretical calculation of structural, electronic, magnetic, and thermoelectric properties of KMO2 (M = Sm3+, Tb3+, and Dy3+) oxides by ab initio method. | Structural, electronic, optical, thermoelectric and magnetic characteristics of potassium-based rare earth oxides are discussed in this paper. Density-functional theory (DFT) based on a full-potential linear augmented plane wave plus local orbital (FP-LAPW + lo) system within Wien2k software; for the exchange-correlati... | Khawar Ismail; Ayesha Parveen; Hassan Ali; Asim Ali; Ghulam Murtaza; Sayada Ayesha Zia Bukhari; Muhammad Sohail Abbas | Theoretical and Computational Chemistry; Materials Science; Inorganic Chemistry; Theory - Inorganic; Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2024-11-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/668db4e001103d79c58887d3/original/theoretical-calculation-of-structural-electronic-magnetic-and-thermoelectric-properties-of-kmo2-m-sm3-tb3-and-dy3-oxides-by-ab-initio-method.pdf |
663268d621291e5d1d2b0681 | 10.26434/chemrxiv-2024-3rr2d | Investigating the Properties of Fatty Acid-based Ionic Liquids: Advancement in AMOEBA Force Field | Developing the multipolar-polarizable AMOEBA force field for large molecules presents its own set of complexities. However, by segmenting the molecules into smaller fragments and ensuring that each fragment is transferable to other systems, the process of parameterizing large molecules such as fatty acids can be simpli... | Sahar Heidari; Hedieh Torabifard | Theoretical and Computational Chemistry; Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2024-05-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/663268d621291e5d1d2b0681/original/investigating-the-properties-of-fatty-acid-based-ionic-liquids-advancement-in-amoeba-force-field.pdf |
64c6068c9ed5166e93b7bc24 | 10.26434/chemrxiv-2023-qt5jf-v2 | Examining the Influence of Desalinated Water on Iodine Concentration in Tap Water in Israel | Abstract
Introduction: In Israel, desalinated water is a major source of drinking water. Previous studies have suggested that the levels of iodine in water provided by authorities may not accurately reflect the levels reaching end-users.
Materials and Methods. We analyzed 21 tap water samples collected from different... | Vasiliy V. Rosen; Orit Gal; Yulianna Andrushchenko; Yona Chen | Analytical Chemistry; Agriculture and Food Chemistry; Food | CC BY 4.0 | CHEMRXIV | 2023-07-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64c6068c9ed5166e93b7bc24/original/examining-the-influence-of-desalinated-water-on-iodine-concentration-in-tap-water-in-israel.pdf |
62439b4a80488216c9fea1ec | 10.26434/chemrxiv-2022-jgxc7 | Enhancing Li-ion Transport in Solid Electrolytes by Confined Water | Developing new oxide solid electrolytes with fast Li-ion transport and high stability is an important step to realize high-performance solid-state Li-ion batteries. Hydrates materials containing confined water widely exist in nature or can be easily synthesized. However, they have seldom been explored as Li solid elect... | Yutong Li; Shitong Wang; Jin Leng; Zunqiu Xiao; Zhongtai Zhang; Tao Gao; Zilong Tang | Materials Science; Nanostructured Materials - Materials | CC BY 4.0 | CHEMRXIV | 2022-03-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62439b4a80488216c9fea1ec/original/enhancing-li-ion-transport-in-solid-electrolytes-by-confined-water.pdf |
60c7407f469df4102cf42c41 | 10.26434/chemrxiv.7756214.v1 | The Geometry of the Catalytic Active Site in [FeFe]-Hydrogenases is Determined by Hydrogen Bonding and Proton Transfer | The H2 conversion and CO inhibition reactivity of nine [FeFe]-hydrogenase constructs with semi-artificial cofactors was studied by in situ and time-resolved infrared spectroscopy, X-ray crystallography, and theoretical methods. Impaired hydrogen turnover and proton transfer as well as characteristic CO inhibition/ reac... | Jifu Duan; Stefan Mebs; Moritz Senger; Konstantin Laun; Florian Wittkamp; Joachim Heberle; Thomas Happe; Eckhard Hofmann; Ulf-Peter Apfel; Martin Winkler; Michael Haumann; Sven T. Stripp | Bioinformatics and Computational Biology; Biophysics; Theory - Computational; Biocatalysis; Quantum Mechanics; Spectroscopy (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2019-02-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7407f469df4102cf42c41/original/the-geometry-of-the-catalytic-active-site-in-fe-fe-hydrogenases-is-determined-by-hydrogen-bonding-and-proton-transfer.pdf |
60c73dce702a9b172e189c1a | 10.26434/chemrxiv.6081203.v1 | Divergent Total Syntheses of Enmein-Type Natural Products: (–)-Enmein, (–)-Isodocarpin and (–)-Sculponin R | Divergent
total syntheses of enmein-type natural
products, (–)-enmein, (–)-isodocarpin and (–)-sculponin R, have been achieved in a concise fashion. Key features of the strategy include (a) an efficient
early-stage cage formation to control succeeding diastereoselectivity, (b) an
one-pot acylation/akylation/lactonizati... | Guangbin Dong; Saiyong Pan; Sicong Chen | Natural Products; Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2018-04-04 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73dce702a9b172e189c1a/original/divergent-total-syntheses-of-enmein-type-natural-products-enmein-isodocarpin-and-sculponin-r.pdf |
61af9ea07ada9545db6c9b04 | 10.26434/chemrxiv-2021-2lg87 | Oxygen Stable Electrochemical CO2 Capture and Concentration through Alcohol Additives | Current methods for CO2 capture and concentration (CCC) are energy intensive due to their reliance on thermal cycles, which are intrinsically Carnot limited in efficiency. In contrast, electrochemically driven CCC (eCCC) can operate at much higher theoretical efficiencies. However, most reported systems are sensitive t... | Jenny Yang; Jeffrey Barlow | Organic Chemistry; Energy; Earth, Space, and Environmental Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2021-12-08 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61af9ea07ada9545db6c9b04/original/oxygen-stable-electrochemical-co2-capture-and-concentration-through-alcohol-additives.pdf |
6640035921291e5d1d09b71f | 10.26434/chemrxiv-2024-dkvgt | Continuous collective analysis of chemical reactions | Modularized synthesis of small organic molecules is transforming our capacity to create medicines and materials. Disruptive acceleration of this molecule building strategy will broadly unlock its functional potential and requires integration of many new assembly chemistries. Recent advances in high-throughput chemistry... | Maowei Hu; Lei Yang; Nathaniel Twarog; Jason Ochoada; Yong Li; Brandon Young; Jeanine Price; Kevin McGowan; Theresa Nguyen; Zhe Shi; Mary Ashley Rimmer; Shea Mercer; Zoran Rankovic; Anang Shelat; Daniel Blair | Organic Chemistry; Catalysis; Analytical Chemistry; Combinatorial Chemistry; Organic Synthesis and Reactions; Analytical Chemistry - General | CC BY NC ND 4.0 | CHEMRXIV | 2024-05-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6640035921291e5d1d09b71f/original/continuous-collective-analysis-of-chemical-reactions.pdf |
667d4fcc01103d79c5447e12 | 10.26434/chemrxiv-2024-3dx2g | ATP-triggered Fe(CN)2CO synthon transfer from the maturase HypCD to the active site of apo-[NiFe]-hydrogenase | [NiFe]-hydrogenases catalyze the reversible activation of H2 using a unique NiFe(CN)2CO metal site, which is assembled by a sophisticated multi-protein machinery. The [4Fe–4S]-cluster-containing HypCD complex, which possesses an ATPase activity with an hitherto unknown function, serves as the hub for the assembly of th... | Anna Kwiatkowksi; Giorgio Caserta; Anne-Christine Schulz; Stefan Frielingsdorf; Vladimir Pelmenschikov; Kilian Weisser; Adam Belsom; Juri Rappsilber; Ilya Sergueev; Christian Limberg; Maria-Andrea Mroginski; Ingo Zebger; Oliver Lenz | Biological and Medicinal Chemistry; Inorganic Chemistry; Catalysis; Bioinorganic Chemistry; Microbiology; Biocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2024-06-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/667d4fcc01103d79c5447e12/original/atp-triggered-fe-cn-2co-synthon-transfer-from-the-maturase-hyp-cd-to-the-active-site-of-apo-ni-fe-hydrogenase.pdf |
6527fea08bab5d205534456b | 10.26434/chemrxiv-2023-zdk7d | 200 GHz single chip dynamic nuclear polarization microsystems | The single chip integration of the sensitivity relevant part of nuclear magnetic resonance (NMR) [1-17], electron spin resonance (ESR) [18-26], and dynamic nuclear polarization (DNP) enhanced NMR detectors [27] is a promising approach to improve the limit of detection, especially for nanoliter and subnanoliter samples.... | Nergiz Sahin Solmaz; Reza Farsi; Giovanni Boero | Analytical Chemistry; Spectroscopy (Anal. Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2023-10-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6527fea08bab5d205534456b/original/200-g-hz-single-chip-dynamic-nuclear-polarization-microsystems.pdf |
60c75629f96a0021a9288a03 | 10.26434/chemrxiv.14199695.v1 | An Engineered Nonribosomal Peptide Synthetase Shows Opposite Amino Acid Loading and Condensation Specificity | <div>
<p>Engineering of nonribosomal peptide
synthetases (NRPS) has faced numerous obstacles despite being an attractive
path towards novel bioactive molecules. Specificity filters in the nonribosomal
peptide assembly line determine engineering success, but the relative contribution
of adenylation (A-) and condensatio... | Aleksa Stanišić; Annika Hüsken; Philipp Stephan; David L. Niquille; Jochen Reinstein; Hajo Kries | Biochemistry; Bioengineering and Biotechnology; Chemical Biology; Microbiology | CC BY NC ND 4.0 | CHEMRXIV | 2021-03-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75629f96a0021a9288a03/original/an-engineered-nonribosomal-peptide-synthetase-shows-opposite-amino-acid-loading-and-condensation-specificity.pdf |
635b46dcca86b87e4cc6b696 | 10.26434/chemrxiv-2022-f8mh3 | Mechanical Force Enables an Anomalous Dual Ring-Opening Re-action of Naphthodipyran | Multimodal mechanophores that exhibit complex mechanochromic behavior beyond the typical binary response are capable of distinguishing between multiple stress states through discrete changes in color. Naphthodipyran photoswitches contain two pyran rings fused to a central naphthalene core and represent a potentially pr... | Molly E. McFadden; Skylar K. Osler; Yan Sun; Maxwell J. Robb | Physical Chemistry; Organic Chemistry; Polymer Science; Photochemistry (Org.); Physical Organic Chemistry; Organic Polymers | CC BY NC ND 4.0 | CHEMRXIV | 2022-10-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/635b46dcca86b87e4cc6b696/original/mechanical-force-enables-an-anomalous-dual-ring-opening-re-action-of-naphthodipyran.pdf |
60c749d1702a9b389818b1c9 | 10.26434/chemrxiv.12104040.v1 | Sonocrystallization as an Efficient Way to Control Size, Morphology and Purity of Coordination Compounds Microcrystallites: Application to Single-Chain Magnets | <p>
Size, morphology and purity control of
coordination compounds powders is a key stage for their conversion
into materials and devices. In particular, surface science techniques
require highly pure bulk materials with a narrow crystallite‑size
distribution together with straightforward, scalable and reproducible
crys... | Quentin Evrard; Felix Houard; Carole Daiguebonne; guillaume calvez; yan suffren; olivier guillou; Matteo Mannini; Kevin Bernot | Coordination Chemistry (Inorg.); Lanthanides and Actinides; Magnetism | CC BY NC ND 4.0 | CHEMRXIV | 2020-04-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c749d1702a9b389818b1c9/original/sonocrystallization-as-an-efficient-way-to-control-size-morphology-and-purity-of-coordination-compounds-microcrystallites-application-to-single-chain-magnets.pdf |
64a4931a6e1c4c986bceca7a | 10.26434/chemrxiv-2023-r1n4m | Discovering Molecular Coordination Environments for Selective Ion Binding Using Machine Learning | The design of ion-selective materials with improved separations efficacy and efficiency is paramount, as current technologies fail to meet real-world deployment challenges. In this study, we utilize a data-driven approach to investigate design features to enhance ion selectivity. We curate a dataset of 563 alkali metal... | Shuwen Yue; Aditya Nandy; Heather Kulik | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Chemoinformatics - Computational Chemistry; Solution Chemistry; Materials Chemistry | CC BY 4.0 | CHEMRXIV | 2023-07-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64a4931a6e1c4c986bceca7a/original/discovering-molecular-coordination-environments-for-selective-ion-binding-using-machine-learning.pdf |
61a91617704d05f2fa3dcce6 | 10.26434/chemrxiv-2021-fk45p-v4 | A Generalized Kinetic Model for Compartmentalization of Organometallic Catalysis | Compartmentalization is an attractive approach to enhance catalytic activity by retaining reactive intermediates and mitigating deactivating pathways. Such a concept has been well explored in biochemical and more recently, organometallic catalysis to ensure high reaction turnovers with minimal side reactions. However, ... | Brandon Jolly; Nathalie Co; Ashton Davis; Paula Diaconescu; Chong Liu | Materials Science; Catalysis; Organometallic Chemistry; Nanostructured Materials - Materials; Homogeneous Catalysis; Theory - Organometallic | CC BY NC ND 4.0 | CHEMRXIV | 2021-12-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61a91617704d05f2fa3dcce6/original/a-generalized-kinetic-model-for-compartmentalization-of-organometallic-catalysis.pdf |
64cd86644a3f7d0c0d9ea620 | 10.26434/chemrxiv-2023-k1t7j | Region of Interest Selection for GC×GC-MS Data using a Pseudo Fisher Ratio Moving Window with Connected Components Segmentation | Comprehensive two-dimensional gas chromatography mass spectrometry (GC×GC-MS) data present several challenges for analysis largely because chemical factors drift along the chromatographic modes across different chromatographic runs, and there is frequently a lack of reliable molecular ion measurements with which to ali... | Ryland Giebelhaus; A. Paulina de la Mata; James Harynuk | Analytical Chemistry; Mass Spectrometry; Separation Science | CC BY NC ND 4.0 | CHEMRXIV | 2023-08-07 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64cd86644a3f7d0c0d9ea620/original/region-of-interest-selection-for-gc-gc-ms-data-using-a-pseudo-fisher-ratio-moving-window-with-connected-components-segmentation.pdf |
60c748f0bb8c1a06143dad5e | 10.26434/chemrxiv.12000171.v1 | The Use of Copper and Vanadium Mineral Ores in Catalyzed Mechanochemical Carbon–carbon Bond Formations | Under mechanochemical conditions in ball mills, copper- and vanadium-containing minerals initiate atom transfer radical cyclizations and oxidative couplings, respectively. Only catalytic quantities of the minerals are required, and the reactions proceed either under neat conditions or in the presence of a minimal amoun... | Francesco Puccetti; Christian Schumacher; Hermann Wotruba; José G. Hernández; Carsten Bolm | Organic Synthesis and Reactions | CC BY NC 4.0 | CHEMRXIV | 2020-03-19 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c748f0bb8c1a06143dad5e/original/the-use-of-copper-and-vanadium-mineral-ores-in-catalyzed-mechanochemical-carbon-carbon-bond-formations.pdf |
66b687e8c9c6a5c07aabd1a2 | 10.26434/chemrxiv-2024-1cl1f-v2 | molli: A General-Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction. | The construction, management and analysis of large in silico molecular libraries is critical in many areas of modern chemistry. Herein, we introduce the MOLecular LIibrary toolkit, “molli”, which is a Python 3 cheminformatics module that provides a streamlined interface for manipulating large in silico libraries. Three... | Alexander S. Shved; Blake E. Ocampo; Elena S. Burlova; Casey L. Olen; N. Ian Rinehart; Scott E. Denmark | Theoretical and Computational Chemistry; Organic Chemistry; Stereochemistry; Chemoinformatics - Computational Chemistry | CC BY 4.0 | CHEMRXIV | 2024-08-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66b687e8c9c6a5c07aabd1a2/original/molli-a-general-purpose-python-toolkit-for-combinatorial-small-molecule-library-generation-manipulation-and-feature-extraction.pdf |
60c743109abda20c1df8c10d | 10.26434/chemrxiv.8874455.v1 | Modular Synthesis of Functionalized Butenolides by Oxidative Furan Fragmentation | The development of new chemical transformations
to simplify the synthesis of valuable building blocks is a challenging task in
organic chemistry and has been the focus of considerable research effort. From
a synthetic perspective, it would be ideal if the natural reactivities of
feedstock chemicals could be diverted to... | Jiajing Bao; Hailong Tian; Peicheng Yang; Jiachen Deng; Jinghan Gui | Natural Products; Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2019-07-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c743109abda20c1df8c10d/original/modular-synthesis-of-functionalized-butenolides-by-oxidative-furan-fragmentation.pdf |
60c753af337d6c9bf3e288d4 | 10.26434/chemrxiv.13525505.v1 | Effects of External Field Wavelength and Solvation on the Photophysical Property and Optical Nonlinearity of 1,3-Thiazolium-5-Thiolates Mesoionic Compound | <p>The photophysical property and optical nonlinearity of an electronic
push-pull mesoionic compond, 2-(4-trifluoromethophenyl)-3-methyl-4-(4-methoxyphenyl)-1,3-thiazole-5-thiolate were theoretically investigated with a reliable
computing strategy. The essence of the
optical properties were then explored through a vari... | Shugui Hua; Zeyu Liu; Tian Lu | Optics | CC BY NC ND 4.0 | CHEMRXIV | 2021-01-07 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c753af337d6c9bf3e288d4/original/effects-of-external-field-wavelength-and-solvation-on-the-photophysical-property-and-optical-nonlinearity-of-1-3-thiazolium-5-thiolates-mesoionic-compound.pdf |
6245c5128048824540002730 | 10.26434/chemrxiv-2022-vts5z | Dual-Band Electrochromism: Plasmonic and Polaronic Mechanisms | Electrochromic windows that dynamically absorb incident solar irradiation are
envisioned as smart technology devices that can reduce power consumption in buildings and
accelerate progress toward sustainable development. While regulating the visible light in interior
spaces to suite the comfort of occupants, electrochro... | Bharat Tandon; Hsin-Che Lu; Delia J. Milliron | Nanoscience; Energy; Nanostructured Materials - Nanoscience; Plasmonic and Photonic Structures and Devices; Energy Storage; Materials Chemistry | CC BY NC 4.0 | CHEMRXIV | 2022-04-04 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6245c5128048824540002730/original/dual-band-electrochromism-plasmonic-and-polaronic-mechanisms.pdf |
60c7468fee301cf292c7956a | 10.26434/chemrxiv.11356703.v1 | Dithiasuccinoyl-Caged Amines Enables COS/H2S Release Lacking Electrophilic Byproducts | <p>The
enzymatic conversion of carbonyl sulfide (COS) to hydrogen sulfide (H<sub>2</sub>S)
by carbonic anhydrase has been used to develop self-immolating thiocarbamates
as COS-based H<sub>2</sub>S donors to further elucidate the impact of reactive
sulfur species in biology. The high modularity of this approach has prov... | Matthew M. Cerda; Jenna L. Mancuso; Emma J. Mullen; Christopher
H. Hendon; Michael Pluth | Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2019-12-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7468fee301cf292c7956a/original/dithiasuccinoyl-caged-amines-enables-cos-h2s-release-lacking-electrophilic-byproducts.pdf |
61d464df02c2148ded3c2a96 | 10.26434/chemrxiv-2022-z24vr | Electrification of a Milstein-type Catalyst for Alcohol Reformation | Novel energy and atom efficiency processes will be keys to develop the sustainable chemical industry of the future. Electrification could play an important role, by allowing to fine-tune energy input and using the ideal redox agent: the electron. Here we demonstrate that a commercially available Milstein ruthenium cata... | Niklas von Wolff; Damien Tocqueville; Esther Nubret; Marc Robert; David Milstein | Catalysis; Organometallic Chemistry; Electrocatalysis; Homogeneous Catalysis; Coordination Chemistry (Organomet.) | CC BY NC ND 4.0 | CHEMRXIV | 2022-01-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61d464df02c2148ded3c2a96/original/electrification-of-a-milstein-type-catalyst-for-alcohol-reformation.pdf |
6762cbc181d2151a021cc162 | 10.26434/chemrxiv-2024-0jqdw | Regioselective 1,2-Alkylboration of Non-conjugated Alkenes Utilizing Diazo Compounds as Alkylating agents Enabled by Pd-catalysis | A modular and straightforward three-component coupling strategy towards structurally complex alkylboranes via a Pd(II)-catalyzed 1,2-alkylboration of non-conjugated alkenes is disclosed herein by employing a diverse range of organoboron nucleophiles and diazo-electrophiles. The reaction proceeds under mild conditions a... | Princi Gupta; Neel Satishbhai Maradiya; Manmohan Kapur | Organic Chemistry; Catalysis; Organometallic Chemistry; Organic Synthesis and Reactions; Bond Activation; Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2024-12-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6762cbc181d2151a021cc162/original/regioselective-1-2-alkylboration-of-non-conjugated-alkenes-utilizing-diazo-compounds-as-alkylating-agents-enabled-by-pd-catalysis.pdf |
60c73d4e0f50db445339543b | 10.26434/chemrxiv.5545096.v1 | First-Principles Analysis of the Stability of Water on the Oxidised and Reduced CuO(111) Surface | <div>We use fi rst-principles Density Functional Theory calculations with inclusion of the Hubbard +U correction (DFT+U) on the Cu 3d states, to investigate the interaction of water with the CuO(111) surface. We compute adsorption energies and the stability of different water coverages, with a particular focus on the i... | Marco Fronzi; Michael Nolan | Catalysts; Materials Processing | CC BY NC ND 4.0 | CHEMRXIV | 2017-10-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73d4e0f50db445339543b/original/first-principles-analysis-of-the-stability-of-water-on-the-oxidised-and-reduced-cu-o-111-surface.pdf |
636dc891dcecb44a0426cb4a | 10.26434/chemrxiv-2022-n5sm7 | Chiral Counteranion-Controlled Chemoselectivity in Gold-Catalysed Hydroamination/Enantioselective Formal 1,3-Allylic Alcohol Isomerisation of -Amino-1,4-enynols | A synthetic method for the preparation of 1,8-dihydroindeno[2,1-b]pyrroles and pyrrol-2-yl methanols in an enantioselective manner that relies on the chiral gold(I)-catalysed reactions of -amino-1,4-enynols is described. A divergence in product selectivity was achieved by exploiting the electrostatic interactions betw... | Lorenzo Carli; Anyawan Tapdara; Jianwen Jin; Yichao Zhao; Philip Wai Hong Chan | Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Homogeneous Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2022-11-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/636dc891dcecb44a0426cb4a/original/chiral-counteranion-controlled-chemoselectivity-in-gold-catalysed-hydroamination-enantioselective-formal-1-3-allylic-alcohol-isomerisation-of-amino-1-4-enynols.pdf |
63505e4086473a0d5b1a35f4 | 10.26434/chemrxiv-2022-n118r | Accurate and Efficient Polymorph Energy Ranking with XDM-corrected hybrid DFT | Accurate and efficient computation of relative energies of molecular-crystal polymorphs is of central importance for solid-state pharmaceuticals and in the field of crystal engineering. In recent years, dispersion corrected density-functional theory (DFT) has emerged as the pre-eminent energy-ranking method for crystal... | Alastair Price; R. Alex Mayo; Alberto Otero de la Roza; Erin Johnson | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Theory - Computational | CC BY NC ND 4.0 | CHEMRXIV | 2022-10-20 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63505e4086473a0d5b1a35f4/original/accurate-and-efficient-polymorph-energy-ranking-with-xdm-corrected-hybrid-dft.pdf |
60c74e770f50db63c3397227 | 10.26434/chemrxiv.12760352.v1 | Monomeric and Dimeric Bromophenols from the Red Alga Ceramium Sp. with Antioxidant and Anti-Inflammatory Activities | <p>LC-MS<sup>2</sup>-based
molecular networking using the Global Natural Products Social (GNPS) tool
revealed a rich assortment of brominated compounds present in the antioxidant
fraction of a red algal extract (<i>Ceramium</i>
sp.) Further chemical investigation led to discovery of one monomeric
bromophenol (lanosol i... | Yi Zhang; Evgenia Glukhov; Haobin Yu; Lena Gerwick; Pieter Dorrestein; William Gerwick | Natural Products | CC BY NC ND 4.0 | CHEMRXIV | 2020-08-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74e770f50db63c3397227/original/monomeric-and-dimeric-bromophenols-from-the-red-alga-ceramium-sp-with-antioxidant-and-anti-inflammatory-activities.pdf |
6764777281d2151a0240e706 | 10.26434/chemrxiv-2024-xbnmh | Linear-Scaling Local Natural Orbital-based Full Triples Treatment in Coupled-Cluster Theory | We present an efficient, asymptotically linear-scaling implementation of the canonically O(N^8) coupled-cluster method with singles, doubles, and full triples excitations (CCSDT) method. We apply the domain-based local pair natural orbital (DLPNO) approach for computing CCSDT amplitudes. Our method, called DLPNO-CCSDT,... | Andy Jiang; Henry Schaefer III; Justin Turney | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Theory - Computational; Quantum Mechanics | CC BY 4.0 | CHEMRXIV | 2024-12-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6764777281d2151a0240e706/original/linear-scaling-local-natural-orbital-based-full-triples-treatment-in-coupled-cluster-theory.pdf |
6348f8f83e8d994bda193f3d | 10.26434/chemrxiv-2022-2pl58 | Discovery of Oxygen Induced Chemoselectivity in Pd-catalyzed C-H Functionalization: Cross Dehydrogenative Coupling vs C-H Amination | The functionalization of unactivated C-H bonds at will for the strategic introduction of bonds or functionalities have been a matter of extensive investigation for the last couple of decades. We have come across a substrate namely, 5-benzoyl-pyrrolo[2,1-a]isoquinoline in which three different functionalizable C-H bonds... | Sheba Ann Babu; Sunil Varughese; Jomon Mathew; Jubi John | Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Homogeneous Catalysis | CC BY NC 4.0 | CHEMRXIV | 2022-10-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6348f8f83e8d994bda193f3d/original/discovery-of-oxygen-induced-chemoselectivity-in-pd-catalyzed-c-h-functionalization-cross-dehydrogenative-coupling-vs-c-h-amination.pdf |
60c74d24ee301ceebdc7a1e0 | 10.26434/chemrxiv.12588965.v1 | Catalyst Halogenation Enables Rapid and Efficient Polymerizations with Visible to Near-Infrared Light | Driving rapid polymerizations with visible to
near-infrared (NIR) light will enable nascent technologies in the emerging
fields of bio- and composite-printing. However, current photopolymerization
strategies are limited by long reaction times, high light intensities, and/or
large catalyst loadings. Improving efficiency... | Alex Stafford; Dowon Ahn; Emily Raulerson; Kun-You Chung; Kaihong Sun; Danielle Cadena; Elena Forrister; Shane Yost; Sean Roberts; Zachariah Page | Polymerization (Polymers); Polymerization catalysts; Polymerization kinetics; Photocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2020-07-02 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74d24ee301ceebdc7a1e0/original/catalyst-halogenation-enables-rapid-and-efficient-polymerizations-with-visible-to-near-infrared-light.pdf |
6152faf9aef99c32dd04d151 | 10.26434/chemrxiv-2021-gw53x-v2 | Navigate flying molecular elephants safely to the ground: mass-selective soft landing up to the Mega-Dalton range by Electrospray Controlled Ion-Beam Deposition | The prototype of a highly versatile and efficient preparative mass spectrometry system used for the deposition of molecules in ultra-high vacuum (UHV) is presented, along with encouraging performance data obtained on four model species which are thermolabile or not sublimable. The test panel comprises two small organic... | Andreas Walz; Karolina Stoiber; Annette Huettig; Hartmut Schlichting; Johannes V Barth | Materials Science; Analytical Chemistry; Nanoscience; Analytical Apparatus; Mass Spectrometry; Nanofabrication | CC BY NC ND 4.0 | CHEMRXIV | 2021-09-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6152faf9aef99c32dd04d151/original/navigate-flying-molecular-elephants-safely-to-the-ground-mass-selective-soft-landing-up-to-the-mega-dalton-range-by-electrospray-controlled-ion-beam-deposition.pdf |
66bd7badf3f4b05290ebbdd7 | 10.26434/chemrxiv-2024-4gnff-v2 | Microfluidic generation of cell-sized liposomes using a budding strategy | Cell-sized liposomes have emerged as valuable tools in biological applications, such as artificial cells and synthetic biology. The microfluidic production of liposomes using polydimethylsiloxane (PDMS) microfluidic devices offers superior reproducibility and precise control over liposome properties. However, the hydr... | Jiajue Ji; Ryuji Kawano | Materials Science; Chemical Engineering and Industrial Chemistry; Biocompatible Materials; Biological Materials; Fluid Mechanics; Materials Chemistry | CC BY 4.0 | CHEMRXIV | 2024-08-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66bd7badf3f4b05290ebbdd7/original/microfluidic-generation-of-cell-sized-liposomes-using-a-budding-strategy.pdf |
62d59dfd4e76bf986c94e81c | 10.26434/chemrxiv-2022-9grb8-v2 | Repurposing amine and carboxylic acid building blocks with an automatable esterification reaction | New methodologies to unite amines and carboxylic acids that complement the popular amide coupling can significantly expand accessible chemical space because they yield products distinct from the classic R–NHC(O)–R’ amide arrangement. Here we have developed an amine–acid esterification reaction based on pyridinium salt ... | Andrew McGrath; Rui Zhang; Khadija Shafiq; Tim Cernak | Organic Chemistry; Combinatorial Chemistry; Organic Compounds and Functional Groups; Organic Synthesis and Reactions | CC BY NC ND 4.0 | CHEMRXIV | 2022-07-18 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62d59dfd4e76bf986c94e81c/original/repurposing-amine-and-carboxylic-acid-building-blocks-with-an-automatable-esterification-reaction.pdf |
6304c0620187d93ebb9e35fe | 10.26434/chemrxiv-2022-sqj97 | Photochemical Ring Editing: Access to Privileged 1,2,5-Thiadiazole Scaffolds via Efficient Carbon Excision from Thiadiazines Under Ambient, Aerobic Conditions | Thiadiazoles are a privileged motif in medicinal chemistry, however selective mono-oxidation of the endocyclic sulfur, without over oxidation, is challenging. Herein, we report the quantitative conversion of 1,2,6-thiadiazines to 1,2,5-thiadiazole 1-oxides in the presence of visible light and molecular oxygen under amb... | Emmanouil Broumidis; Christopher G. Thomson; Brendan Gallagher; Lia Sotorríos; Kenneth G. McKendrick; Stuart A. Macgregor; Martin J. Paterson; Janet E. Lovett; Gareth O. Lloyd; Georgina M. Rosair; Andreas S. Kalogirou; Panayiotis A. Koutentis; Filipe Vilela | Theoretical and Computational Chemistry; Organic Chemistry; Organic Synthesis and Reactions; Photochemistry (Org.); Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2022-08-24 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6304c0620187d93ebb9e35fe/original/photochemical-ring-editing-access-to-privileged-1-2-5-thiadiazole-scaffolds-via-efficient-carbon-excision-from-thiadiazines-under-ambient-aerobic-conditions.pdf |
60c740aabb8c1aa4723d9e4a | 10.26434/chemrxiv.7813460.v1 | Synthesis of a Hominal Bis(difluoromethyl) Fragments | <div>
<div>
<p>This paper describes the synthesis of discrete units of hominal bis(gem-CF2). The
controlled introduction of fluorine atoms is a powerful synthetic tool to introduce dipole moments with minimal impact to sterics. Polyvinylidene fluoride (PVDF) is a
striking example of the influence of fluorine a... | Viktor Viktor Ivasyshyn; Hans Smit; Ryan Chiechi | Organic Synthesis and Reactions; Physical and Chemical Properties | CC BY NC ND 4.0 | CHEMRXIV | 2019-03-07 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c740aabb8c1aa4723d9e4a/original/synthesis-of-a-hominal-bis-difluoromethyl-fragments.pdf |
6712802812ff75c3a1cd714b | 10.26434/chemrxiv-2024-jbzr7-v2 | Automatic Process Exploration Driven by Diversity in Local Atomic Environments: Beyond Look-Up Table Kinetic Monte Carlo | We present an efficient automatic process explorer (APE) framework to overcome the reliance on human intuition to empirically establish relevant elementary processes of a given system, e.g. in prevalent kinetic Monte Carlo (kMC) simulations based on fixed process lists. Use of a fuzzy machine-learning classification al... | King Chun Lai; Patricia Poths; Sebastian Matera; Christoph Scheurer; Karsten Reuter | Theoretical and Computational Chemistry; Catalysis; Nanoscience; Theory - Computational | CC BY 4.0 | CHEMRXIV | 2024-10-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6712802812ff75c3a1cd714b/original/automatic-process-exploration-driven-by-diversity-in-local-atomic-environments-beyond-look-up-table-kinetic-monte-carlo.pdf |
62f57f101803730901a24337 | 10.26434/chemrxiv-2022-cj953 | Room Temperature design of Ce(IV)-MOFs: from photocatalytic HER and OER to overall water splitting under simulated sunlight irradiation | Room temperature synthesis (RTS) of tetravalent MOFs is a promising strategy to design MOFs and their related (nano)composites. By employing these mild conditions, herein, we report for the first time an efficient sustainable way to form highly redox active Ce(IV)-MOFs that are inaccessible at elevated temperatures. Co... | Shan Dai; Eva Montero-Lanzuela; Antoine Tissot; Hermenegildo Garcia Baldovi; Hermenegildo García; Sergio Navalón; Christian Serre | Materials Science; Catalysis; Organometallic Chemistry; Heterogeneous Catalysis; Photocatalysis; Coordination Chemistry (Organomet.) | CC BY NC ND 4.0 | CHEMRXIV | 2022-08-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62f57f101803730901a24337/original/room-temperature-design-of-ce-iv-mo-fs-from-photocatalytic-her-and-oer-to-overall-water-splitting-under-simulated-sunlight-irradiation.pdf |
66542bf8418a5379b060753e | 10.26434/chemrxiv-2024-1h1z0 | Time-Resolved Mechanism of the Cycloaddition Reaction between Difluorocarbene and Norbornadiene | Cycloaddition between difluorocarbene and norbornadiene is a stepwise process where a non-linear cheletropic transition state (TS1) leads to a diradical intermediate, followed by 1,2- and 1,4-addition. Quasi-classical molecular dynamic simulation correctly predicts the selectivity of 1,4-addition product over the 1,2-a... | Yueqian Sang; Yuchen Zhang; Xiao-Song Xue | Theoretical and Computational Chemistry; Physical Chemistry; Organic Chemistry; Physical Organic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-05-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66542bf8418a5379b060753e/original/time-resolved-mechanism-of-the-cycloaddition-reaction-between-difluorocarbene-and-norbornadiene.pdf |
617151bdac379f75c5b65c21 | 10.26434/chemrxiv-2021-x41bm-v2 | On the Utility of Coated POSS-Polyimides for Vehicles in Very Low Earth Orbit (VLEO) | The environment encountered by space vehicles in very low Earth orbit (VLEO, 180 – 350 km altitude) contains predominantly atomic oxygen (AO) and molecular nitrogen (N2), which collide with ram surfaces at relative velocities of ~7.5 km s-1. Structural, thermal-control, and coating materials containing organic polymer... | Timothy Minton; Thomas Schwartzentruber; Chenbiao Xu | Physical Chemistry; Earth, Space, and Environmental Chemistry; Space Chemistry; Interfaces; Surface; Materials Chemistry | CC BY NC 4.0 | CHEMRXIV | 2021-10-21 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/617151bdac379f75c5b65c21/original/on-the-utility-of-coated-poss-polyimides-for-vehicles-in-very-low-earth-orbit-vleo.pdf |
619e16ae78480574ab990fd9 | 10.26434/chemrxiv-2021-qn823 | Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening | The molecular reorganization energy $\lambda$ strongly influences the charge carrier mobility of organic semiconductors and is therefore an important target for molecular design. Machine learning (ML) models generally have the potential to strongly accelerate this design process (e.g. in virtual screening studies) by p... | Ke Chen; Christian Kunkel; Karsten Reuter; Johannes T. Margraf | Theoretical and Computational Chemistry; Machine Learning | CC BY 4.0 | CHEMRXIV | 2021-11-24 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/619e16ae78480574ab990fd9/original/reorganization-energies-of-flexible-organic-molecules-as-a-challenging-target-for-machine-learning-enhanced-virtual-screening.pdf |
60c756cd567dfe5333ec656a | 10.26434/chemrxiv.13591283.v2 | Martini Coarse-Grained Nitrogen Gas Model for Lipid Nanobubble Simulations | <p>By integrating the advantages of lipids’ biocompatibility and nanobubbles’
potent physicochemical properties, lipid nanobubbles show a great potential in ultrasound
molecular imaging and biocompatible drug/gene delivery. However, under the
interactions of the ultrasound, lipid nanobubbles may fuse with the cell
memb... | Xubo Lin; Fujia Tian; Siewert-Jan Marrink | Nanostructured Materials - Nanoscience; Computational Chemistry and Modeling | CC BY NC ND 4.0 | CHEMRXIV | 2021-03-24 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c756cd567dfe5333ec656a/original/martini-coarse-grained-nitrogen-gas-model-for-lipid-nanobubble-simulations.pdf |
6125edbfb136d6a3040eae60 | 10.26434/chemrxiv-2021-vj7k2-v2 | Sequence-sorted redox-switchable hetero[3]rotaxanes | From a library of five crown ether macrocycles with different ring sizes and redox-active moieties, such as tetrathiafulvalene (TTF) and naphthalene dimiide (NDI), directional heterocircuit[3]rotaxanes were constructed. Using an axle with two binding sites with different steric accessibility, the concept of integrative... | Marius Gaedke; Henrik Hupatz; Felix Witte; Susanne Margot Rupf; Clara Douglas; Hendrik V. Schröder; Lukas Fischer; Moritz Malischewski; Beate Paulus; Christoph A. Schalley | Physical Chemistry; Organic Chemistry; Physical Organic Chemistry; Supramolecular Chemistry (Org.); Self-Assembly | CC BY NC ND 4.0 | CHEMRXIV | 2021-08-25 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6125edbfb136d6a3040eae60/original/sequence-sorted-redox-switchable-hetero-3-rotaxanes.pdf |
65fc236de9ebbb4db92d1346 | 10.26434/chemrxiv-2024-0fpw3 | Implementation of a LC-MS based multi-attribute method (MAM) and intact multi-attribute method (iMAM) workflow for the characterisation of a GLP-Fc fusion protein. | Over the past few years, the implementation of mass spectrometry (MS) in QC laboratories has become a more common occurrence. The multi-attribute method (MAM), and emerging intact multi-attribute method (iMAM), are powerful analytical tools utilising liquid chromatography−mass spectrometry (LC-MS) methods that enable t... | Ciarán Buckley; Silvia Millán-Martín; Sara Carillo; Florian Füssl; Ciara MacHale; Jonathan Bones | Analytical Chemistry; Mass Spectrometry; Separation Science | CC BY 4.0 | CHEMRXIV | 2024-03-22 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65fc236de9ebbb4db92d1346/original/implementation-of-a-lc-ms-based-multi-attribute-method-mam-and-intact-multi-attribute-method-i-mam-workflow-for-the-characterisation-of-a-glp-fc-fusion-protein.pdf |
60c7576c469df48909f45480 | 10.26434/chemrxiv.13295888.v3 | FID-Net: A Versatile Deep Neural Network Architecture for NMR Spectral Reconstruction and Virtual Decoupling | <p>In
recent years, the transformative potential of deep neural networks (DNNs) for analysing
and interpreting NMR data has clearly been recognised. However, most
applications of DNNs in NMR to date either struggle to outperform existing
methodologies or are limited in scope to a narrow range of data that closely
resem... | Gogulan Karunanithy; Flemming Hansen | Biophysics; Machine Learning; Artificial Intelligence; Spectroscopy (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2021-04-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7576c469df48909f45480/original/fid-net-a-versatile-deep-neural-network-architecture-for-nmr-spectral-reconstruction-and-virtual-decoupling.pdf |
62eb5ed6adfd35472c266209 | 10.26434/chemrxiv-2022-zw1lg | Photoredox C-H Functionalization Leads the Site-selective Phenylalanine Bioconjugation | Site-selectively chemical bioconjugation of peptides and proteins can improve the therapeutic exploration of modified protein drugs. Only 3.8% natural abundance of phenylalanine in protein and nearly 90% of proteins contain at least one phenylalanine residue in their sequenced, showing the potential in biopharmaceutica... | Chien-Wei Chiang; Yue Weng; Chun-Jen Su; Haoyang Jiang | Biological and Medicinal Chemistry; Catalysis; Chemical Biology; Photocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2022-11-10 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62eb5ed6adfd35472c266209/original/photoredox-c-h-functionalization-leads-the-site-selective-phenylalanine-bioconjugation.pdf |
62de4c2db464fa0088721452 | 10.26434/chemrxiv-2022-v60mb | Reversible Discrete-to-Extended Metal–Organic Polyhedra Trans-formation by Sulfonic Acid Surface Functionalization | Metal-organic polyhedra (MOPs) are molecular porous units in which desired functionalities can be installed with precise geometrical and compositional control. By combing two complementary chemical moieties, such as sulfonic acid group and Rh(II)-carboxylate paddlewheel, we synthesized a robust water-soluble cuboctahed... | Javier Troyano; Satoshi Horike; Shuhei Furukawa | Inorganic Chemistry; Coordination Chemistry (Inorg.); Supramolecular Chemistry (Inorg.); Materials Chemistry | CC BY NC 4.0 | CHEMRXIV | 2022-07-25 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62de4c2db464fa0088721452/original/reversible-discrete-to-extended-metal-organic-polyhedra-trans-formation-by-sulfonic-acid-surface-functionalization.pdf |
60c75594bdbb898109a3a856 | 10.26434/chemrxiv.14132213.v1 | Photoredox Catalysis Using Heterogenized Iridium Complexes | Heterogenized photoredox catalysts provide a path to generating chemicals in an environmentally friendly way, with facile reuse of catalysts in batch or continuous processes. In this study, heterogenized iridium complexes as photoredox catalysts were assembled via covalent attachment to three metal oxide surfaces (ITO,... | Kelly L. Materna; Leif Hammarström | Thin Films; Photocatalysis; Redox Catalysis; Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2021-03-02 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75594bdbb898109a3a856/original/photoredox-catalysis-using-heterogenized-iridium-complexes.pdf |
66ccba7820ac769e5fe8537c | 10.26434/chemrxiv-2024-wbdbn-v2 | Conformer-based Multiple-Instance Learning for Predicting Biodegradability Classification | In-silico methods are increasingly becoming reliable tools to replicate and extend from experimental findings of chemical biodegradability. Information derived from quantitative activity-structure relationships (QSARs) have the potential to have rules extracted that can aid the understanding of biodegradation. Using se... | Qi Yao Yim | Theoretical and Computational Chemistry; Machine Learning; Chemoinformatics - Computational Chemistry | CC BY 4.0 | CHEMRXIV | 2024-08-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66ccba7820ac769e5fe8537c/original/conformer-based-multiple-instance-learning-for-predicting-biodegradability-classification.pdf |
60c73fe5567dfe1864ec3aef | 10.26434/chemrxiv.7364813.v1 | Transport Anomalies Emerging from Strong Correlation in Ionic Liquid Electrolytes | <div>Recent works on ionic liquid electrolyte systems motivate the present study of transport regimes where strong species interactions result in significant correlations and deviations from ideal solution behaviour. In order to obtain a complete description of transport in these systems we use rigorous concentrated so... | Nicola Molinari; Jonathan P. Mailoa; Nathan Craig; Jake Christensen; Boris Kozinsky | Electrochemistry; Computational Chemistry and Modeling; Energy Storage | CC BY NC ND 4.0 | CHEMRXIV | 2019-01-10 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73fe5567dfe1864ec3aef/original/transport-anomalies-emerging-from-strong-correlation-in-ionic-liquid-electrolytes.pdf |
60c74d719abda2f290f8d456 | 10.26434/chemrxiv.11853405.v3 | Molecular Characterization of the Surface Excess Charge Layer in Droplets | <div>Charged droplets play a central role in native mass spectrometry, atmospheric aerosols and in serving as micro-reactors for accelerating chemical reactions. The surface excess charge layer (SECL) in droplets has often been associated with distinct chemistry. Using molecular simulations for droplets with Na+ and Cl... | Victor Kwan; Styliani Consta | Clusters; Interfaces; Physical and Chemical Properties; Solution Chemistry; Statistical Mechanics; Structure; Surface | CC BY NC ND 4.0 | CHEMRXIV | 2020-06-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74d719abda2f290f8d456/original/molecular-characterization-of-the-surface-excess-charge-layer-in-droplets.pdf |
60c756c3bb8c1a15fd3dc699 | 10.26434/chemrxiv.14318741.v1 | Extracting Interface Correlations from the Pair Distribution Function of Composite Materials | <div>
<div>
<div>
<p>Using a non-negative matrix factorisation (NMF) approach,
we show how the pair distribution function (PDF) of complex
mixtures can be deconvolved into the contributions from
the individual phase components and also the interface between phases. Our focus is on the model system Fe||Fe3O4... | Harry Geddes; Henry D. Hutchinson; Alex R Ha; Nicholas P. Funnell; Andrew Goodwin | Solid State Chemistry; Interfaces; Materials Chemistry; Crystallography | CC BY NC ND 4.0 | CHEMRXIV | 2021-03-29 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c756c3bb8c1a15fd3dc699/original/extracting-interface-correlations-from-the-pair-distribution-function-of-composite-materials.pdf |
60c743ff0f50db4ac3396027 | 10.26434/chemrxiv.9733973.v1 | Machine Learning for Acute Oral System Toxicity Regression and Classification | <p><i>In vivo</i>toxicity testing remains a costly and time-consuming component of any pre-clinical drug development campaign. In particular, LD50 measurements require the loss of animal life but remain a critical component in preventing lethal compounds from entering the clinic. With advances in machine learning, <i>i... | conor parks; Zied Gaieb; Rommie Amaro | Chemoinformatics - Computational Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 1970-01-01 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c743ff0f50db4ac3396027/original/machine-learning-for-acute-oral-system-toxicity-regression-and-classification.pdf |
67a6255681d2151a02849440 | 10.26434/chemrxiv-2025-l4g7c | Modelling of formic acid production using solventless trialkylamine reduction strategies | Solventless fed-batch experiments at elevated pressures were performed to gain insights into the performance of using triethylamine as an extraction base during the direct hydrogenation of CO2 to formic acid. No formic acid was observed in the bulk liquid after several hours of reaction. Analysis on the spent catalyst ... | Anouk de Leeuw den Bouter; Adeline Miquelot; Larissa Brito; Pierre Olivier; John van der Schaaf | Chemical Engineering and Industrial Chemistry; Thermodynamics (Chem. Eng.); Transport Phenomena (Chem. Eng.) | CC BY NC ND 4.0 | CHEMRXIV | 2025-02-10 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67a6255681d2151a02849440/original/modelling-of-formic-acid-production-using-solventless-trialkylamine-reduction-strategies.pdf |
66683eb3409abc034526ab2a | 10.26434/chemrxiv-2024-kg4cp | Catalytic Enantioselective Synthesis of Planar Chiral
Pillar[5]arenes via Asymmetric Sonogashira Coupling | As a novel type of macrocycles with attractive planar chirality, pillar[5]arenes have gained increasing
research interest over the past decades, enabling their widespread applications in diverse fields such
as porous materials, molecular machines, and chiral luminescence materials. However, the catalytic
methodology... | Xiao-Hua Zhou; Xin Zhang; Yi-Ru Song; Xue Li; Lin-Tao Bao; Wei-Tao Xu; Xu-Qing Wang; Hai-Bo Yang; Wei Wang | Organic Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-06-12 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66683eb3409abc034526ab2a/original/catalytic-enantioselective-synthesis-of-planar-chiral-pillar-5-arenes-via-asymmetric-sonogashira-coupling.pdf |
64f248dddd1a73847ffb6e0d | 10.26434/chemrxiv-2023-srlm6-v2 | Ni-Electrocatalytic Decarboxylative Arylation to Access Quaternary Centers | There is a pressing need, particularly in the field of drug discovery, for general methods that will enable direct coupling of tertiary alkyl frag-ments to (hetero)aryl halides. Herein a uniquely powerful and simple set of conditions for achieving this transformation with unparalleled generality and chemoselectivity is... | Gabriele Laudadio; Philipp Neigenfind; Áron Péter; Camille Z. Rubel; Megan A. Emmanuel; Martins S. Oderinde; Tamara El-Hayek Ewing; Maximilian D. Palkowitz; Jack L. Sloane; Kevin W. Gillman; Daniel Ridge; Michael D. Mandler; Philippe Bolduc; Michael C. Nicastri; Benxiang Zhang; Sebastian Clementson; Nadia Nasser Peter... | Organic Chemistry; Organic Synthesis and Reactions | CC BY 4.0 | CHEMRXIV | 2023-09-04 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64f248dddd1a73847ffb6e0d/original/ni-electrocatalytic-decarboxylative-arylation-to-access-quaternary-centers.pdf |
67c01e7d6dde43c908ae9b3a | 10.26434/chemrxiv-2025-15v1c | Expanding metal catalyzed arene C–H borylation beyond boronate esters | The metal-catalyzed intermolecular C–H borylation of arenes is an extremely powerful C–H functionalization methodology. However, to date it is effectively restricted to forming organo-boronate esters (Aryl–B(OR)2) with its application to form other organoboranes rarely explored. Herein, we report a catalytic intermolec... | Milan Bisai; Justyna Losiewicz; Gary Nichol; Andrew Dominey; Stephen Thomas; Michael Ingleson; Stuart Macgregor | Inorganic Chemistry; Catalysis; Organometallic Chemistry; Homogeneous Catalysis; Kinetics and Mechanism - Organometallic Reactions; Main Group Chemistry (Organomet.) | CC BY 4.0 | CHEMRXIV | 2025-02-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67c01e7d6dde43c908ae9b3a/original/expanding-metal-catalyzed-arene-c-h-borylation-beyond-boronate-esters.pdf |
667dcd7601103d79c55d622a | 10.26434/chemrxiv-2024-w6qcj | A multi-dimensional systems biology approach to elucidate the mechanism of action of Mycobacterium tuberculosis γ-carbonic anhydrase inhibitors | Background: Mycobacterium tuberculosis (Mtb) carbonic anhydrases (CAs) are critical enzymes that regulate pH by converting CO2 to HCO3-, essential for Mtb's survival in acidic environments. Inhibiting γ-CAs presents a potential target for novel antituberculosis drugs with unique mechanisms of action. Objective: This st... | Ashok Aspatwar; Ajay Manaithiya; Ratul Bhowmik; Kunal Bhattacharya; Rajarshi Ray; Sagar Singh Shyamal; Fabrizio Carta; Claudiu Supuran; Seppo Parkkila | Theoretical and Computational Chemistry | CC BY NC ND 4.0 | CHEMRXIV | 2024-07-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/667dcd7601103d79c55d622a/original/a-multi-dimensional-systems-biology-approach-to-elucidate-the-mechanism-of-action-of-mycobacterium-tuberculosis-carbonic-anhydrase-inhibitors.pdf |
60c7422bbdbb8923d4a38462 | 10.26434/chemrxiv.8233385.v1 | Multiple Bonds in Novel Uranium-Transition Metal Complexes | We used density functional theory and multireference wave-function based methods to predict new heterobimetallic
complexes featuring a uranium and a first-row transition metal. The quantum mechanical calculations predict a five-fold bonding between uranium and manganese metals. | Prachi Sharma; Dale Pahls; Bianca Ramirez; Connie C. Lu; Laura Gagliardi | Lanthanides and Actinides; Theory - Inorganic; Transition Metal Complexes (Inorg.); Theory - Computational; Quantum Mechanics | CC BY NC ND 4.0 | CHEMRXIV | 2019-06-06 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7422bbdbb8923d4a38462/original/multiple-bonds-in-novel-uranium-transition-metal-complexes.pdf |
6501f89ab338ec988a6c51bb | 10.26434/chemrxiv-2023-7sw0t-v3 | A Transfer Hydrogenation Approach to Activity-Based Sensing of Formate in Living Cells | Formate is a major reactive carbon species in one-carbon metabolism, where it serves as an endogenous precursor for amino acid and nucleic acid biosynthesis and a cellular source of NAD(P)H. On the other hand, aberrant elevations in cellular formate are connected to progression of serious diseases, including cancer and... | Steven Crossley; Logan Tenney; Vanha Pham; Xiao Xie; Michelle Zhao; Christopher Chang | Biological and Medicinal Chemistry; Organic Chemistry; Chemical Biology | CC BY 4.0 | CHEMRXIV | 2023-09-14 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6501f89ab338ec988a6c51bb/original/a-transfer-hydrogenation-approach-to-activity-based-sensing-of-formate-in-living-cells.pdf |
6759a5ecf9980725cfbb5f86 | 10.26434/chemrxiv-2024-d1pwp | Using a heavy inert diffusion additive for superconformal atomic layer deposition | The shrinking of device nodes increases the demand for deposition processes to seamlessly fill nanometer-scale features. Despite the precision of atomic layer deposition (ALD), it cannot deposit in a V-shaped fashion, characteristic of superconformal thin film deposition. We propose a strategy for superconformal ALD by... | Arun Haridas Choolakkal; Pamburayi Mpofu; Pentti Niiranen; Jens Birch; Henrik Pedersen | Physical Chemistry; Materials Science; Nanoscience; Materials Processing; Thin Films; Transport phenomena (Physical Chem.) | CC BY 4.0 | CHEMRXIV | 2024-12-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6759a5ecf9980725cfbb5f86/original/using-a-heavy-inert-diffusion-additive-for-superconformal-atomic-layer-deposition.pdf |
60c7437bbdbb89afa8a38668 | 10.26434/chemrxiv.9248918.v1 | Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis | <p>Adenosine A<sub>3 </sub>receptor
(A<sub>3</sub>R), is a promising
drug target against cancer cell proliferation. Currently
there is no experimentally determined structure of A<sub>3</sub>R. Here, we have investigate a computational model,
previously applied successfully
for agonists binding to A<sub>3</sub>R, using
... | Panagiotis Lagarias; Kerry Barkan; Eva Tzortzini; Eleni Vrontaki; Margarita Stampelou; Graham Ladds; Antonios Kolocouris | Biochemistry; Bioinformatics and Computational Biology; Chemical Biology; Drug Discovery and Drug Delivery Systems | CC BY NC ND 4.0 | CHEMRXIV | 2019-08-05 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7437bbdbb89afa8a38668/original/insights-to-the-binding-of-a-selective-adenosine-a3-receptor-antagonist-using-molecular-dynamics-simulations-binding-free-energy-calculations-and-mutagenesis.pdf |
6154f85b9e384070e7450e26 | 10.26434/chemrxiv-2021-rtpvw | Combining Metal-Metal Cooperativity, Metal-Ligand Cooperativity and Chemical Non-Innocence in Diiron Carbonyl Complexes | Several metalloenzymes, including [FeFe]-hydrogenase, employ cofactors wherein multiple metal atoms work together with surrounding ligands that mediate heterolytic and concerted proton-electron transfer (CPET) bond activation steps. Herein, we report a new dinucleating PNNP expanded pincer ligand, which can bind two lo... | Cody Bernard Beek; Nicolaas P. van Leest; Martin Lutz; Robertus J. M. Klein Gebbink; Bas de Bruin; Daniël Laurens Johannes Broere | Inorganic Chemistry; Catalysis; Organometallic Chemistry; Organometallic Compounds; Coordination Chemistry (Organomet.); Ligand Design | CC BY NC ND 4.0 | CHEMRXIV | 2021-09-30 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6154f85b9e384070e7450e26/original/combining-metal-metal-cooperativity-metal-ligand-cooperativity-and-chemical-non-innocence-in-diiron-carbonyl-complexes.pdf |
628bf1a644bdd52c026deca6 | 10.26434/chemrxiv-2022-qsqj9 | Affinity Bioorthogonal Chemistry (ABC) Tags for Site-selective Conjugation, On-resin Protein-Protein Coupling, and Purification of Protein Conjugates | The site-selective functionalization of proteins has broad application in chemical biology, but can be limited when mixtures result from incomplete conversion or the formation of protein containing side products. It is shown here that when proteins are covalently tagged with pyridyl-tetrazines, the Ni-IDA resins common... | Joseph Fox; Samuel Scinto; Tyler Reagle | Biological and Medicinal Chemistry; Organic Chemistry; Organic Compounds and Functional Groups; Organic Synthesis and Reactions; Chemical Biology | CC BY NC ND 4.0 | CHEMRXIV | 2022-05-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/628bf1a644bdd52c026deca6/original/affinity-bioorthogonal-chemistry-abc-tags-for-site-selective-conjugation-on-resin-protein-protein-coupling-and-purification-of-protein-conjugates.pdf |
64d4ebad4a3f7d0c0df0eaa2 | 10.26434/chemrxiv-2023-hmml5 | Predicting solvents with the help of Artificial Intelligence | The right solvent is a crucial factor in achieving environmentally friendly, selective, and highly converted chemical reactions. Artificial intelligence-based tools, often lack the ability to reliably predict reaction conditions such as the appropriate solvent. Here, we present a comprehensive investigation into the ef... | Oliver Tobias Schilter; Carlo Baldassari; Teodoro Laino; Philippe Schwaller | Theoretical and Computational Chemistry; Machine Learning; Artificial Intelligence | CC BY NC ND 4.0 | CHEMRXIV | 2023-08-11 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64d4ebad4a3f7d0c0df0eaa2/original/predicting-solvents-with-the-help-of-artificial-intelligence.pdf |
60c75748bb8c1a3e8e3dc7c9 | 10.26434/chemrxiv.13788865.v4 | The Relation Between Ejection Mechanism and Ion Abundance in the Electric Double Layer of Drops | <div> Charged droplets have been associated with distinct chemical reactivity. It is assumed that the composition of the surface layer plays a critical role in enhancing the reaction rates in the droplets relative to their bulk counterparts. We use atomistic modeling to relate the localization of the ions in the surfa... | Victor Kwan; Ryan O'Dwyer; David Laur; Jiahua Tan; Styliani Consta | Mass Spectrometry; Clusters; Interfaces; Solution Chemistry; Surface | CC BY NC ND 4.0 | CHEMRXIV | 2021-03-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75748bb8c1a3e8e3dc7c9/original/the-relation-between-ejection-mechanism-and-ion-abundance-in-the-electric-double-layer-of-drops.pdf |
6790158981d2151a02347774 | 10.26434/chemrxiv-2024-ztp85-v2 | DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns using Generative Pre-trained Transformer | Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained transformer model designed to predict atomic structures directly from X-ray diffracti... | Kamal Choudhary | Theoretical and Computational Chemistry; Materials Science; Inorganic Chemistry; Theory - Computational; Artificial Intelligence; Chemoinformatics - Computational Chemistry | CC BY 4.0 | CHEMRXIV | 2025-01-23 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6790158981d2151a02347774/original/diffract-gpt-atomic-structure-determination-from-x-ray-diffraction-patterns-using-generative-pre-trained-transformer.pdf |
62b5dbc70bbbc11d8a74729d | 10.26434/chemrxiv-2022-bm062-v2 | Discovery of Amino Acid fingerprints transducing their amphoteric signatures by field-effect transistors | Protein sequencing is key to many biological fields to advance science and prospect medical applications based on proteomics. However, even with advanced techniques such as mass spectrometry it is hard to detect the fluctuations in AA sequences and optical/geometrical isomers, and cannot provide wide access to ex-novo ... | Naveen Kumar; Rakshita Pritam Singh Dhar; César Pascual García; Vihar Georgiev | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Nanoscience; Nanodevices; Bioinformatics and Computational Biology; Theory - Computational | CC BY 4.0 | CHEMRXIV | 2022-06-27 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62b5dbc70bbbc11d8a74729d/original/discovery-of-amino-acid-fingerprints-transducing-their-amphoteric-signatures-by-field-effect-transistors.pdf |
614de98639ef6af8a828954b | 10.26434/chemrxiv-2021-2wvwp-v2 | Electrocatalytic H2 Evolution Promoted by a Bioinspired (N2S2)Ni(II) Complex at Low Acid Concentration | We have investigated a bioinspired (N2S2)Ni(II) electrocatalyst that produces H2 from CF3CO2H with a turnover frequency (TOF) of ~200,000 s–1 at low acid concentration (<0.043 M) in MeCN. We also propose an electrochemical mechanism for such an electrocatalyst toward H2 production and benchmarked its activity by compar... | Soumalya Sinha; Giang N. Tran; Hanah Na; Liviu M. Mirica | Inorganic Chemistry; Catalysis; Coordination Chemistry (Inorg.); Electrocatalysis; Homogeneous Catalysis | CC BY NC ND 4.0 | CHEMRXIV | 2021-09-28 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/614de98639ef6af8a828954b/original/electrocatalytic-h2-evolution-promoted-by-a-bioinspired-n2s2-ni-ii-complex-at-low-acid-concentration.pdf |
60c73dd6337d6c2125e26250 | 10.26434/chemrxiv.6205322.v1 | Directing the Reactivity of Metal Hydrides for Selective CO2 Reduction | A critical challenge in electrocatalytic CO<sub>2</sub> reduction to renewable fuels is product selectivity. Desirable CO<sub>2</sub> reduction products require proton equivalents, but key catalytic intermediates in CO<sub>2</sub> reduction can also be competent for direct proton reduction to H<sub>2</sub>. Understandi... | Bianca M. Ceballos; Jenny Yang | Electrochemistry; Inorganic Acid/Base Chemistry; Kinetics and Mechanism - Inorganic Reactions; Organometallic Compounds; Reaction (Inorg.); Small Molecule Activation (Inorg.); Transition Metal Complexes (Inorg.); Electrocatalysis; Homogeneous Catalysis; Catalysis; Electrochemistry - Organometallic; Kinetics and Mechani... | CC BY NC ND 4.0 | CHEMRXIV | 2018-05-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73dd6337d6c2125e26250/original/directing-the-reactivity-of-metal-hydrides-for-selective-co2-reduction.pdf |
6769dc3a81d2151a02b75ef6 | 10.26434/chemrxiv-2024-1dw4q | Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs | Applications of deep learning (DL) to design nanomaterials are hampered by a lack of suitable data representations and training data. We report efforts to overcome these limitations and leverage DL to optimize the nonlinear optical properties of core-shell upconverting nanoparticles (UCNPs). UCNPs, which have applicati... | Eric Sivonxay; Lucas Attia; Evan Walter Clark Spotte-Smith; Benjamin Lengeling; Xiaojing Xia; Daniel Barter; Emory Chan; Samuel Blau | Theoretical and Computational Chemistry; Physical Chemistry; Nanoscience; Nanostructured Materials - Nanoscience; Machine Learning; Optics | CC BY 4.0 | CHEMRXIV | 2024-12-26 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6769dc3a81d2151a02b75ef6/original/inverse-design-of-complex-nanoparticle-heterostructures-via-deep-learning-on-heterogeneous-graphs.pdf |
60c751eb469df49128f44ab8 | 10.26434/chemrxiv.13203986.v1 | Rapid Screening of Diverse Biotransformations for Enzyme Evolution | <p>The lack of label-free
high-throughput screening technologies presents a major bottleneck in the
identification of active and selective biocatalysts, with the number of variants
often exceeding the capacity of traditional analytical platforms to assess
their activity in a practical timescale. Here we show the applic... | Emily Kempa; James L. Galman; Fabio Parmeggiani; James Marshall; Julien Malassis; Clement Fontenelle; Jean-Baptiste Vendeville; Bruno Linclau; Simon J. Charnock; Sabine Flitsch; Nicholas Turner; Perdita Barran | High-throughput Screening; Biocatalysis | CC BY NC ND 4.0 | CHEMRXIV | 2020-11-16 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c751eb469df49128f44ab8/original/rapid-screening-of-diverse-biotransformations-for-enzyme-evolution.pdf |
63e5c76e1d2d18406337135d | 10.26434/chemrxiv-2023-h8905 | Improving Molecular Machine Learning Through Adaptive Subsampling with Active Learning | Data subsampling is an established machine learning pre-processing technique to reduce bias in datasets. However, subsampling can lead to the removal of crucial information from the data and thereby decrease performance. Multiple different subsampling strategies have been proposed, and benchmarking is necessary to iden... | Yujing Wen; Zhixiong Li; Yan Xiang; Daniel Reker | Theoretical and Computational Chemistry; Machine Learning; Artificial Intelligence; Chemoinformatics - Computational Chemistry | CC BY NC 4.0 | CHEMRXIV | 2023-02-13 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63e5c76e1d2d18406337135d/original/improving-molecular-machine-learning-through-adaptive-subsampling-with-active-learning.pdf |
679a1ff8fa469535b94c48e5 | 10.26434/chemrxiv-2025-g0rcx | Rotated Fourier transform (RFT) enables the quantification of anisotropic structure in high-moisture plant-protein extrudates | When producing plant-protein-based meat analogues via high moisture extrusion (HME), the structure of extrudates is determined by complex interactions between ingredient composition and processing conditions. To facilitate consumers in their transition towards a diet higher in plant-based proteins, the food industry ai... | Martijn I. Gobes; Sam A. Kuijpers; Camilla Terenzi; Ruud van der Sman; John P.M. Duynhoven; Johannes Hohlbein | Agriculture and Food Chemistry; Food | CC BY 4.0 | CHEMRXIV | 2025-01-31 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/679a1ff8fa469535b94c48e5/original/rotated-fourier-transform-rft-enables-the-quantification-of-anisotropic-structure-in-high-moisture-plant-protein-extrudates.pdf |
60c74c689abda23c31f8d282 | 10.26434/chemrxiv.12469046.v1 | Terrestrial Trapping of the Interstellar Gas, Phosphorus Nitride | The N2 analogue phosphorus nitride (PN) was the first phosphorus containing compound to be detected in the interstellar medium, however this thermodynamically unstable compound has a fleeting existence on Earth. Here, we show that reductive coupling of iron(IV) nitride and molybdenum(VI) phosphide complexes assembles P... | Jorge L. Martinez; Sean A. Lutz; daniel beagan; Xinfeng Gao; Maren Pink; Chun-Hsing Chen; veronica carta; Pierre Moënne-Loccoz; Jeremy Smith | Bonding; Coordination Chemistry (Inorg.); Ligands (Inorg.); Organometallic Compounds; Transition Metal Complexes (Inorg.); Crystallography – Inorganic | CC BY NC ND 4.0 | CHEMRXIV | 2020-06-15 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74c689abda23c31f8d282/original/terrestrial-trapping-of-the-interstellar-gas-phosphorus-nitride.pdf |
660568d39138d231618b4e50 | 10.26434/chemrxiv-2024-46rxl | Docking-informed machine learning for kinome wide affinity prediction | Kinase inhibitors are an important class of anti-cancer drugs, with 80 inhibitors clinically approved, and >100 in active clinical testing. Most bind competitively in the ATP-binding site, leading to challenges with selectivity for a specific kinase, resulting in risks for toxicity and general off-target effects. Asses... | Jordy Schifferstein; Andrius Bernatavicius; Antonius P.A. Janssen | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Drug Discovery and Drug Delivery Systems; Artificial Intelligence; Chemoinformatics - Computational Chemistry | CC BY NC 4.0 | CHEMRXIV | 2024-04-03 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/660568d39138d231618b4e50/original/docking-informed-machine-learning-for-kinome-wide-affinity-prediction.pdf |
632e4727e665bd456410711b | 10.26434/chemrxiv-2022-fr63d-v2 | Polymer Relaxation Time Enhancement at Temperatures above Glass Transition Temperatures Predicted by Idealized Mode-Coupling Theory | The mode-coupling theory of glass transition predicts the relaxation time divergence of glass-forming materials at the crossover temperature, which is approximately 1.2 times the calorimetric glass transition temperature. However, this divergence has not been experimentally observed. This is known as the most serious d... | Mitsuru Ishikawa; Keita Matsumoto; Tomoya Yamazaki; Risa Fukase; Yutaka Ichikawa; Takayuki Uwada | Physical Chemistry; Transport phenomena (Physical Chem.) | CC BY NC ND 4.0 | CHEMRXIV | 2022-10-11 | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/632e4727e665bd456410711b/original/polymer-relaxation-time-enhancement-at-temperatures-above-glass-transition-temperatures-predicted-by-idealized-mode-coupling-theory.pdf |
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