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Themed collection ChemRxiv Collection

12 items
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: 2018 Chemical Science HOT Article 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: 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: 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: 2018 Chemical Science HOT Article 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: 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: 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: 2018 Chemical Science HOT Article 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: 2018 Chemical Science HOT Article 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: 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: 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: 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: ChemRxiv Collection
12 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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