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Themed collection The ChemRxiv Collection

20 items
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

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
From the themed collection: The ChemRxiv Collection
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: The ChemRxiv 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: The ChemRxiv 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: The ChemRxiv 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
From the themed collection: The ChemRxiv Collection
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
From the themed collection: The ChemRxiv Collection
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
20 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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