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Themed collection The ChemRxiv Collection

47 items
Open Access Edge Article

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.

Graphical abstract: Catalytic, transannular carbonyl-olefin metathesis reactions
From the themed collection: 2019 Chemical Science HOT Article Collection
Open Access Edge Article

Investigation of mixed-metal (oxy)fluorides as a new class of water oxidation electrocatalysts

The development of electrocatalysts for the oxygen evolution reaction (OER) is one of the principal challenges in the area of renewable energy research.

Graphical abstract: Investigation of mixed-metal (oxy)fluorides as a new class of water oxidation electrocatalysts
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction

Spin frustration plays a major role in reduction of singlet-triplet gaps and that is leveraged to design small molecules with stable triplet ground states.

Graphical abstract: In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Macrocycles of higher ortho-phenylenes: assembly and folding

The sizes and geometries of macrocycles assembled from ortho-phenylenes are predicted by the stabilities and bite angles of possible conformers.

Graphical abstract: Macrocycles of higher ortho-phenylenes: assembly and folding
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

On the unsuspected role of multivalent metal ions on the charge storage of a metal oxide electrode in mild aqueous electrolytes

The hidden role of hexaaquo metal ion complexes in the proton-coupled electron charge storage at a metal oxide electrode.

Graphical abstract: On the unsuspected role of multivalent metal ions on the charge storage of a metal oxide electrode in mild aqueous electrolytes
From the themed collection: 2019 Chemical Science HOT Article Collection
Open Access Edge Article

Tracking the rearrangement of atomic configurations during the conversion of FAU zeolite to CHA zeolite

Interzeolite conversion from FAU to CHA results in massive atomic rearrangements in their common structural motif to form a stable atomic configuration.

Graphical abstract: Tracking the rearrangement of atomic configurations during the conversion of FAU zeolite to CHA zeolite
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Systematic exploration of the mechanical properties of 13 621 inorganic compounds

Exploring elastic properties of 13 621 crystals highlights how rare auxeticity and negative linear compressibility are.

Graphical abstract: Systematic exploration of the mechanical properties of 13 621 inorganic compounds
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules

Computational pipeline for the accelerated discovery of organic materials with high refractive index via high-throughput screening and machine learning.

Graphical abstract: A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Low-order many-body interactions determine the local structure of liquid water

Two-body and three-body energies, modulated by higher-body terms and nuclear quantum effects, determine the structure of liquid water and require sub-chemical accuracy that is achieved by the MB-pol model but not by existing DFT functionals.

Graphical abstract: Low-order many-body interactions determine the local structure of liquid water
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Metal-free perovskites for non linear optical materials

We identify the existence of nonlinear optical (NLO) activity in a number of novel ABX3-type metal-free perovskites, where A is a highly tuneable organic cation, B is a NH4 cation and X is a halide anion.

Graphical abstract: Metal-free perovskites for non linear optical materials
From the themed collection: Perovskites march on
Open Access Edge Article

A quantitative uncertainty metric controls error in neural network-driven chemical discovery

A predictive approach for driving down machine learning model errors is introduced and demonstrated across discovery for inorganic and organic chemistry.

Graphical abstract: A quantitative uncertainty metric controls error in neural network-driven chemical discovery
From the themed collection: 2019 Chemical Science HOT Article Collection
Open Access Edge Article

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.

Graphical abstract: Efficient multi-objective molecular optimization in a continuous latent space
From the themed collection: Accelerating Chemistry Symposium Collection
Open Access Edge Article

Electronic transitions of molecules: vibrating Lewis structures

A partitioning of the wavefunction into tiles allows electronic excitations to be viewed as electron vibrations.

Graphical abstract: Electronic transitions of molecules: vibrating Lewis structures
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

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.

Graphical abstract: Iron detection and remediation with a functionalized porous polymer applied to environmental water samples
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Experiment stands corrected: accurate prediction of the aqueous pKa values of sulfonamide drugs using equilibrium bond lengths

We show here for the first time that strongly correlated linear relationships exist between equilibrium bond lengths of the sulfonamide group and aqueous pKa values.

Graphical abstract: Experiment stands corrected: accurate prediction of the aqueous pKa values of sulfonamide drugs using equilibrium bond lengths
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

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.

Graphical abstract: Mixed-carbene cyclometalated iridium complexes with saturated blue luminescence
From the themed collection: 2019 Chemical Science HOT Article Collection
Open Access Edge Article

Nucleophilic substitution reactions of cyclic thiosulfinates are accelerated by hyperconjugative interactions

Cyclic thiosulfinates are a class of biocompatible molecules, currently expanding our in vivo toolkit.

Graphical abstract: Nucleophilic substitution reactions of cyclic thiosulfinates are accelerated by hyperconjugative interactions
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Emergent supramolecular assembly properties of a recognition-encoded oligoester

An oligoester containing an alternating sequence of hydrogen bonding donor and acceptor side-chains forms a supramolecular architecture that resembles the kissing stem-loops motif found in folded RNA.

Graphical abstract: Emergent supramolecular assembly properties of a recognition-encoded oligoester
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Synthesis of α-heterosubstituted ketones through sulfur mediated difunctionalization of internal alkynes

Synthesis of α-heterosubstituted ketones and related heterocyclic structures was achieved through sulfur mediated difunctionalization of internal alkynes in one pot.

Graphical abstract: Synthesis of α-heterosubstituted ketones through sulfur mediated difunctionalization of internal alkynes
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Exploring the thermodynamic criteria for responsive adsorption processes

A general thermodynamic model to investigate responsive adsorption processes in flexible porous materials.

Graphical abstract: Exploring the thermodynamic criteria for responsive adsorption processes
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Mapping binary copolymer property space with neural networks

We map the property space of binary copolymers to understand how copolymerisation can be used to tune the optoelectronic properties of polymers.

Graphical abstract: Mapping binary copolymer property space with neural networks
From the themed collection: Accelerating Chemistry Symposium Collection
Open Access Edge Article

Monodisperse polysarcosine-based highly-loaded antibody-drug conjugates

A new antibody-drug conjugate (ADC) chemical drug-linker platform based on polysarcosine enables increased drug-loading, improved pharmacokinetics and exquisite in vivo potency.

Graphical abstract: Monodisperse polysarcosine-based highly-loaded antibody-drug conjugates
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Controlling nanoemulsion surface chemistry with poly(2-oxazoline) amphiphiles

Poly(2-oxazoline) surfactants allow for the stabilization and functionalization of hydrocarbon- and perfluorocarbon-in-water nanoemulsions.

Graphical abstract: Controlling nanoemulsion surface chemistry with poly(2-oxazoline) amphiphiles
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Symmetry breaking and the turn-on fluorescence of small, highly strained carbon nanohoops

By breaking the centrosymmetry of the structure, the most strained carbon nanohoops become fluorescent as predicted by optical selection rules.

Graphical abstract: Symmetry breaking and the turn-on fluorescence of small, highly strained carbon nanohoops
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

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.

Graphical abstract: Controlled growth of imine-linked two-dimensional covalent organic framework nanoparticles
Open Access Edge Article

Flux melting of metal–organic frameworks

We show flux melting by using a liquid MOF as a solvent for a secondary, non-melting MOF component.

Graphical abstract: Flux melting of metal–organic frameworks
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space

This paper presents a comparison of a graph-based genetic algorithm (GB-GA) and machine learning (ML) results for the optimization of log P values with a constraint for synthetic accessibility and shows that the GA is as good as or better than the ML approaches for this particular property.

Graphical abstract: A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Primary α-tertiary amine synthesis via α-C–H functionalization

A reactive ketimine intermediate was demonstrated to be intercepted by a variety of nucleophiles including organometallics and TMSCN.

Graphical abstract: Primary α-tertiary amine synthesis via α-C–H functionalization
Open Access Edge Article

Charge transfer complexation boosts molecular conductance through Fermi level pinning

Efficient charge transport across long molecular wires enabled by charge-transfer complexation, through Fermi level pinning of interference features.

Graphical abstract: Charge transfer complexation boosts molecular conductance through Fermi level pinning
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations

Translation between semantically equivalent but syntactically different line notations of molecular structures compresses meaningful information into a continuous molecular descriptor.

Graphical abstract: Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations
Open Access Edge Article

Strongly coloured thiocyanate frameworks with perovskite-analogue structures

We report the first examples of thiocyanate-based analogues of the cyanide Prussian blue compounds, MIII[Bi(SCN)6], M = Fe, Cr, Sc.

Graphical abstract: Strongly coloured thiocyanate frameworks with perovskite-analogue structures
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

A graph-convolutional neural network model for the prediction of chemical reactivity

We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s).

Graphical abstract: A graph-convolutional neural network model for the prediction of chemical reactivity
From the themed collection: Accelerating Chemistry Symposium Collection
Open Access Edge Article

Machine learning of optical properties of materials – predicting spectra from images and images from spectra

Assembling the world's largest materials image and spectroscopy dataset enables training of machine learning models that learn hidden relationships in materials data, providing a key example of the data requirements to capitalize on recent advancements in computer science.

Graphical abstract: Machine learning of optical properties of materials – predicting spectra from images and images from spectra
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

An evolutionary algorithm for the discovery of porous organic cages

An evolutionary algorithm is developed and used to search for shape persistent porous organic cages.

Graphical abstract: An evolutionary algorithm for the discovery of porous organic cages
From the themed collection: Accelerating Chemistry Symposium Collection
Open Access Edge Article

Palladium(II)-catalyzed γ-selective hydroarylation of alkenyl carbonyl compounds with arylboronic acids

A catalytic γ-selective syn-hydroarylation of alkenyl carbonyl compounds using arylboronic acids has been developed using a substrate directivity approach with a palladium(II) catalyst.

Graphical abstract: Palladium(ii)-catalyzed γ-selective hydroarylation of alkenyl carbonyl compounds with arylboronic acids
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Dissolution and homogeneous photocatalysis of polymeric carbon nitride

After dissolution, a homogeneous carbon nitride photocatalyst showed boosted activity; meanwhile, the hallmarks of heterogeneous catalysts (facile separation and recycling) were retained.

Graphical abstract: Dissolution and homogeneous photocatalysis of polymeric carbon nitride
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories

Chimera enables multi-target optimization for experimentation or expensive computations, where evaluations are the limiting factor.

Graphical abstract: Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories
From the themed collection: Accelerating Chemistry Symposium Collection
Open Access Edge Article

A synergistic LUMO lowering strategy using Lewis acid catalysis in water to enable photoredox catalytic, functionalizing C–C cross-coupling of styrenes

Synergistic LUMO activation by water and lanthanide Lewis acids allows for photocatalyzed C–O bond breaking cross coupling of α-acetoxy carbonyl compounds with styrenes.

Graphical abstract: A synergistic LUMO lowering strategy using Lewis acid catalysis in water to enable photoredox catalytic, functionalizing C–C cross-coupling of styrenes
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Machine intelligence decrypts β-lapachone as an allosteric 5-lipoxygenase inhibitor

Using machine learning, targets were identified for β-lapachone.

Graphical abstract: Machine intelligence decrypts β-lapachone as an allosteric 5-lipoxygenase inhibitor
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol

Ring-opening hydroarylation of cyclopropanes is typically limited to substrates bearing a donor–acceptor motif. Here, the transformation is achieved for monosubstituted cyclopropanes by using catalytic Brønsted acid in hexafluoroisopropanol (HFIP) solvent.

Graphical abstract: Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Catalytic asymmetric synthesis of geminal-dicarboxylates

Here we report a rhodium-catalyzed asymmetric carboxylation of ester-containing allylic bromides to form stereogenic carbon centers bearing two different carboxylates with high yields and enantioselectivities.

Graphical abstract: Catalytic asymmetric synthesis of geminal-dicarboxylates
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Revitalizing the concept of bond order through delocalization measures in real space

Quantum mechanical bond orders are obtained from integration of the exchange–correlation density between topological atoms.

Graphical abstract: Revitalizing the concept of bond order through delocalization measures in real space
Open Access Edge Article

Site-selective C–C modification of proteins at neutral pH using organocatalyst-mediated cross aldol ligations

An organocatalyst-mediated protein aldol ligation (OPAL) affords C–C linked bioconjugates at neutral pH.

Graphical abstract: Site-selective C–C modification of proteins at neutral pH using organocatalyst-mediated cross aldol ligations
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms

A static QM procedure for modeling solvated reaction mechanisms is calibrated using the Morita–Baylis–Hillman reaction.

Graphical abstract: A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Directed nickel-catalyzed 1,2-dialkylation of alkenyl carbonyl compounds

A substrate-directed approach to couple alkylzinc nucleophiles, alkyl halide electrophiles, and non-conjugated alkenes under nickel catalysis is described.

Graphical abstract: Directed nickel-catalyzed 1,2-dialkylation of alkenyl carbonyl compounds
Open Access Edge Article

Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study

Azobenzene covalently attached to RNA undergoes trans-to-cis photo-switching on a time scale of ∼15 picoseconds – 30 times slower than in vacuo.

Graphical abstract: Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study
From the themed collection: The ChemRxiv Collection
Open Access Edge Article

Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions

A fast and user-friendly computational for predicting the regioselectivity of electrophilic aromatic substitution reactions of heteroaromatic systems is presented.

Graphical abstract: Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions
From the themed collection: The ChemRxiv Collection
47 items

About this collection

This collection highlights Chemical Science articles that have previously been submitted to ChemRxiv as preprints. We are proud to support ChemRxiv, which enables researchers to rapidly disseminate their findings in a forum that is free and globally accessible. Chemical Science is a fully Open Access journal with all APCs paid by the Royal Society of Chemistry so you can publish your research with us at no extra cost.

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