Themed collection Celebrating five years of ChemRxiv
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Five years of ChemRxiv: where we are and where we go from here
On the service’s fifth anniversary, we would like to reflect on the past five years and take a look at what is next for ChemRxiv.
Chem. Sci., 2022,13, 14210-14212
https://doi.org/10.1039/D2SC90224A
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Electrochemical CO2 reduction on nanostructured metal electrodes: fact or defect?
Do self-standing porous electrodes truly offer better selectivity, activity, stability and lower onset potentials?
Chem. Sci., 2020,11, 1738-1749
https://doi.org/10.1039/C9SC05375A
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Halogen bonding and chalcogen bonding mediated sensing
Sigma–hole mediated detection of anions is rapidly emerging as a new paradigm in supramolecular sensor chemistry. Herein, we provide an overview of this field including halogen bonding and chalcogen bonding optical, electrochemical and other sensors.
Chem. Sci., 2022,13, 7098-7125
https://doi.org/10.1039/D2SC01800D
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Nickel-catalysed diversification of phosphine ligands by formal substitution at phosphorus
Phosphine substituents can be exchanged by standard alkylation of a phosphine and a subsequent dearylation of the resulting phosphonium salt. A wide variety of alkyl groups can be introduced into both mono- and bidentate ligands using this method.
Chem. Sci., 2022,13, 7914-7919
https://doi.org/10.1039/D2SC02496A
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Catalytic intramolecular aminoarylation of unactivated alkenes with aryl sulfonamides
A photochemical assembly of cyclic arylethylamines occurs by cascade radical annulation and desulfonylative rearrangement in N-acyl sulfonamides. This aminoarylation is made possible through judicious design intended to thwart undesired reactivity.
Chem. Sci., 2022,13, 6942-6949
https://doi.org/10.1039/D2SC01228F
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Prediction of protein pKa with representation learning
We developed new empirical ML model for protein pKa prediction with MAEs below 0.5 for all amino acid types.
Chem. Sci., 2022,13, 2462-2474
https://doi.org/10.1039/D1SC05610G
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Kinetic resolution of sulfur-stereogenic sulfoximines by Pd(II)–MPAA catalyzed C–H arylation and olefination
A Pd/MPAA catalysed KR of heteroaryl substituted sulfoximines through C–H alkenylation and arylation (up to >99% ee) is developed. In-depth DFT studies uncover the salient features.
Chem. Sci., 2021,12, 14863-14870
https://doi.org/10.1039/D1SC04299H
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Expanding excitation wavelengths for azobenzene photoswitching into the near-infrared range via endothermic triplet energy transfer
Triplet energy transfer enables efficient Z-to-E photoswitching of azobenzenes even with near-infrared light. Ultrafast intersystem crossing of azobenzene makes the process entropy-driven and enables the use of endothermic sensitizer-azobenzene pairs.
Chem. Sci., 2021,12, 7504-7509
https://doi.org/10.1039/D1SC01717A
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Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies
Hybrid reactivity models, combining mechanistic calculations and machine learning with descriptors, are used to predict barriers for nucleophilic aromatic substitution.
Chem. Sci., 2021,12, 1163-1175
https://doi.org/10.1039/D0SC04896H
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Prediction of drug metabolites using neural machine translation
The structure of the drug, represented with a SMILES sequence, is being translated into the structures of possible metabolites that can be formed in the human body.
Chem. Sci., 2020,11, 12777-12788
https://doi.org/10.1039/D0SC02639E
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Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods
The molecular mechanism of the proteolysis reaction catalyzed by SARS-CoV-2 Mpro, one of the enzymes essential for the replication process of the virus responsible for the COVID-19 pandemic, is described using computational QM/MM methods.
Chem. Sci., 2020,11, 10626-10630
https://doi.org/10.1039/D0SC02823A
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Multi-targeting of functional cysteines in multiple conserved SARS-CoV-2 domains by clinically safe Zn-ejectors
By combining evolutionary and physico-chemical principles, previously unknown druggable Zn-sites in multiple conserved SARS-CoV-2 domains have been identified.
Chem. Sci., 2020,11, 9904-9909
https://doi.org/10.1039/D0SC02646H
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Catalytic three-component C–C bond forming dearomatization of bromoarenes with malonates and diazo compounds
A catalytic three-component C–C bond forming dearomatization of bromoarenes was developed, enabling rapid access to multi-substituted alicycles.
Chem. Sci., 2020,11, 8779-8784
https://doi.org/10.1039/D0SC02881A
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A covalent organic cage compound acting as a supramolecular shadow mask for the regioselective functionalization of C60
The taming of the Prato reaction: a covalent organic cage compound serves as a supramolecular template for the regioselective functionalization of C60.
Chem. Sci., 2020,11, 8409-8415
https://doi.org/10.1039/D0SC03131C
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Nickel-catalyzed three-component olefin reductive dicarbofunctionalization to access alkylborates
Nickel-catalyzed three-component olefin reductive dicarbofunctionalization for constructing alkylborates was achieved.
Chem. Sci., 2020,11, 7950-7956
https://doi.org/10.1039/D0SC02054K
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Simple, scalable mechanosynthesis of metal–organic frameworks using liquid-assisted resonant acoustic mixing (LA-RAM)
We present a rapid and readily scalable methodology for the mechanosynthesis of diverse metal–organic frameworks (MOFs) in the absence of milling media typically required for other types of mechanochemical syntheses.
Chem. Sci., 2020,11, 7578-7584
https://doi.org/10.1039/D0SC00333F
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Enhancing a de novo enzyme activity by computationally-focused ultra-low-throughput screening
De novo enzymes capable of efficiently catalysis of a non-natural reaction are obtained through minimalist design plus computationally-focused variant library screening.
Chem. Sci., 2020,11, 6134-6148
https://doi.org/10.1039/D0SC01935F
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A bioinspired molybdenum–copper molecular catalyst for CO2 electroreduction
A bimetallic Mo–Cu complex inspired by the active site of the carbon monoxide dehydrogenase enzyme mediates the electroreduction of carbon dioxide to formic acid.
Chem. Sci., 2020,11, 5503-5510
https://doi.org/10.1039/D0SC01045F
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Metal–metal cooperative bond activation by heterobimetallic alkyl, aryl, and acetylide PtII/CuI complexes
The selective formation of heterobimetallic PtII/CuI complexes demonstrates how facile bond activation processes can be achieved by altering the reactivity of common organoplatinum compounds through their interaction with another metal center.
Chem. Sci., 2020,11, 5494-5502
https://doi.org/10.1039/D0SC00646G
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Transforming colloidal Cs4PbBr6 nanocrystals with poly(maleic anhydride-alt-1-octadecene) into stable CsPbBr3 perovskite emitters through intermediate heterostructures
The challenge of making strongly emissive CsPbBr3 perovskite nanocrystals with a robust surface passivation is solved via Cs4PbBr6 → CsPbBr3 transformation triggered by a reaction of oleylamine ligand with poly(maleic anhydride-1-alt-octadecene).
Chem. Sci., 2020,11, 3986-3995
https://doi.org/10.1039/D0SC00738B
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Catalytic resonance theory: parallel reaction pathway control
Branched catalytic reaction networks with oscillating chemical pathways perfectly select for reaction products at varying frequency.
Chem. Sci., 2020,11, 3501-3510
https://doi.org/10.1039/C9SC06140A
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Phase dependent encapsulation and release profile of ZIF-based biocomposites
We report two ternary phase diagrams that show the synthesis conditions to prepare protein@ZIF biocomposites with different phases, including BSA@ZIF-C and insulin@ZIF-C. For each biocomposite, we measured distinct encapsulation efficiency and release profile properties.
Chem. Sci., 2020,11, 3397-3404
https://doi.org/10.1039/C9SC05433B
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Determining the role of oxygen vacancies in the photoelectrocatalytic performance of WO3 for water oxidation
A medium concentration of oxygen vacancies (VO ≈ 2%) is critical to the performance of WO3 photoanodes for solar water oxidation, enhancing charge separation and reducing recombination across all timescales examined.
Chem. Sci., 2020,11, 2907-2914
https://doi.org/10.1039/C9SC06325K
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Metal complexes as a promising source for new antibiotics
There is a dire need for new compounds to combat antibiotic resistance: metal complexes might provide the solution. 906 metal complexes were evaluated against dangerous ESKAPE pathogens and found to have a higher hit-rate than organic molecules.
Chem. Sci., 2020,11, 2627-2639
https://doi.org/10.1039/C9SC06460E
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Is there a gender gap in chemical sciences scholarly communication?
Characterisation of gender differences throughout peer-review publication process as revealed by thorough analysis of Royal Society of Chemistry submissions, publications and citation data.
Chem. Sci., 2020,11, 2277-2301
https://doi.org/10.1039/C9SC04090K
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Electrochemical biomass valorization on gold-metal oxide nanoscale heterojunctions enables investigation of both catalyst and reaction dynamics with operando surface-enhanced Raman spectroscopy
The electrochemical oxidation of biomass platforms such as 5-hydroxymethylfurfural (HMF) to value-added chemicals is an emerging clean energy technology.
Chem. Sci., 2020,11, 1798-1806
https://doi.org/10.1039/D0SC00136H
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Sulfamides direct radical-mediated chlorination of aliphatic C–H bonds
Amine-anchored sulfamides direct radical-mediated chlorination of aliphatic C–H bonds. The site of C–H abstraction can be modulated by varying the sulfamide nitrogen substituents, a feature that has not been demonstrated with other substrate classes.
Chem. Sci., 2020,11, 217-223
https://doi.org/10.1039/C9SC03428E
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Catalytic, transannular carbonyl-olefin metathesis reactions
Transannular carbonyl-olefin metathesis reactions complement existing procedures for related ring-closing, ring-opening, and intermolecular carbonyl-olefin metathesis. This enables molecular editing of steroid-derived frameworks.
Chem. Sci., 2019,10, 10267-10274
https://doi.org/10.1039/C9SC03716K
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Accelerated robotic discovery of type II porous liquids
High-throughput automation was used to streamline the synthesis, characterisation, and solubility testing, of new Type II porous liquids, accelerating their discovery.
Chem. Sci., 2019,10, 9454-9465
https://doi.org/10.1039/C9SC03316E
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Efficient multi-objective molecular optimization in a continuous latent space
We utilize Particle Swarm Optimization to optimize molecules in a machine-learned continuous chemical representation with respect to multiple objectives such as biological activity, structural constrains or ADMET properties.
Chem. Sci., 2019,10, 8016-8024
https://doi.org/10.1039/C9SC01928F
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Iron detection and remediation with a functionalized porous polymer applied to environmental water samples
Simple and direct determination of iron ion concentrations in water samples is achieved.
Chem. Sci., 2019,10, 6651-6660
https://doi.org/10.1039/C9SC01441A
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Mixed-carbene cyclometalated iridium complexes with saturated blue luminescence
A new structural class of mixed-carbene cyclometalated iridium complexes with intense, high-purity blue luminescence are described.
Chem. Sci., 2019,10, 6254-6260
https://doi.org/10.1039/C9SC01386E
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Controlled growth of imine-linked two-dimensional covalent organic framework nanoparticles
Highly crystalline, monodisperse, imine-linked covalent organic framework nanoparticles were obtained under Sc(OTf)3-catalyzed conditions and enlarged by a slow monomer addition technique that prevents secondary nucleation.
Chem. Sci., 2019,10, 3796-3801
https://doi.org/10.1039/C9SC00289H
About this collection
ChemRxiv is celebrating its 5th anniversary after being launched in 2017. ChemRxiv provides researchers in chemistry and related fields a home for the immediate sharing of their latest research. ChemRxiv has become a premier preprint server for the chemical sciences, with a global audience and a broad variety of scientific content. To celebrate this anniversary, we are highlighting some recent Chemical Science publications that were first uploaded as preprints on ChemRxiv, covering all topics across the chemical sciences.