Themed collection The ChemRxiv Collection
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Electronic transitions of molecules: vibrating Lewis structures
A partitioning of the wavefunction into tiles allows electronic excitations to be viewed as electron vibrations.
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.
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.
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.
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.
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.
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.
Exploring the thermodynamic criteria for responsive adsorption processes
A general thermodynamic model to investigate responsive adsorption processes in flexible porous materials.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
Machine intelligence decrypts β-lapachone as an allosteric 5-lipoxygenase inhibitor
Using machine learning, targets were identified for β-lapachone.
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.
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.
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.
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.
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.
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.
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.
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.
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