Themed collection The ChemRxiv Collection

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.

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

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.

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

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

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

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

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

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.

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.

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

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.

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

Simple and direct determination of iron ion concentrations in water samples is achieved.

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

A new structural class of mixed-carbene cyclometalated iridium complexes with intense, high-purity blue luminescence are described.

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

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.

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

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

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

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

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

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

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.

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

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.

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

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

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

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

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

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.

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

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.

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

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

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.

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

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.

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.

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

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

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

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

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

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