Jump to main content
Jump to site search

Themed collection 2020 ChemSci Pick of the Week Collection

49 items
Open Access Edge Article

Total synthesis and complete configurational assignment of amphirionin-2

An extensive application of cobalt-catalyzed Mukaiyama-type cyclization of γ-hydroxy olefins and a late-stage Stille-type reaction enabled syntheses of four diastereomers of amphirionin-2 to establish its absolute configuration.

Graphical abstract: Total synthesis and complete configurational assignment of amphirionin-2
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

On Raman optical activity sign-switching between the ground and excited states leading to an unusual resonance ROA induced chirality

Unusual solute to solvent induced chirality in ROA comes from specific conformer equilibria in the ground and the excited states.

Graphical abstract: On Raman optical activity sign-switching between the ground and excited states leading to an unusual resonance ROA induced chirality
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Cooperative activating effects of metal ion and Brønsted acid on a metal oxo species

Combining a weak Lewis acid and weak Brønsted acid produces strong cooperative effects for activating metal oxo species towards alkane oxidation.

Graphical abstract: Cooperative activating effects of metal ion and Brønsted acid on a metal oxo species
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Tandem diaza-Cope rearrangement polymerization: turning intramolecular reaction into powerful polymerization to give enantiopure materials for Zn2+ sensors

Herein, we report a new tandem diaza-Cope rearrangement polymerization synthesizing enantiopure polymers with defect-free C–C bond formation. Furthermore, these polymers can be applied as high-performance turn-on Zn2+ sensors.

Graphical abstract: Tandem diaza-Cope rearrangement polymerization: turning intramolecular reaction into powerful polymerization to give enantiopure materials for Zn2+ sensors
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Fucosylated ubiquitin and orthogonally glycosylated mutant A28C: conceptually new ligands for Burkholderia ambifaria lectin (BambL)

Metal free click reactions used to glycosylate ubiquitin and its mutant A28C afforded two protein scaffolds with high affinity for Burkholderia ambifaria lectin (BambL).

Graphical abstract: Fucosylated ubiquitin and orthogonally glycosylated mutant A28C: conceptually new ligands for Burkholderia ambifaria lectin (BambL)
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Light-fueled dynamic covalent crosslinking of single polymer chains in non-equilibrium states

Synthetic polymers consume green light as fuel for intramolecular crosslinking, yielding non-equilibrium single chain nanoparticles that can be light-stabilised, kinetically and chemically trapped, or else unfold in the absence of light fuel.

Graphical abstract: Light-fueled dynamic covalent crosslinking of single polymer chains in non-equilibrium states
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Hyperpositive non-linear effects: enantiodivergence and modelling

An asymmetric reaction consisting of competing monomeric and dimeric catalysts may explain enantiodivergent non-linear effects.

Graphical abstract: Hyperpositive non-linear effects: enantiodivergence and modelling
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning

By integrating algebraic topology and deep learning, we provide a reliable ranking of binding affinities, binding site analysis, and fragment decomposition for 137 SARS-CoV-2 main protease inhibitors.

Graphical abstract: Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Data-powered augmented volcano plots for homogeneous catalysis

Augmented volcano plots, a tool for comparing and visualizing the similarity of a number of complete catalytic cycle energy profiles to that of an ideal reference profile without relying on linear scaling relationships, are introduced.

Graphical abstract: Data-powered augmented volcano plots for homogeneous catalysis
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Covalent cucurbit[7]uril–dye conjugates for sensing in aqueous saline media and biofluids

Unimolecular chemosensor shows superior stability and detection capabilities in biofluids compared to bimolecular reporter pairs.

Graphical abstract: Covalent cucurbit[7]uril–dye conjugates for sensing in aqueous saline media and biofluids
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Total synthesis of dimeric Securinega alkaloids (−)-flueggenines D and I

The first total synthesis of dimeric securinega alkaloids (−)-flueggenines D and I was completed by a dimerization strategy that involves Stille reaction and stereoselective conjugate reduction.

Graphical abstract: Total synthesis of dimeric Securinega alkaloids (−)-flueggenines D and I
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Glycan–glycan interactions determine Leishmania attachment to the midgut of permissive sand fly vectors

Force spectroscopy was used to measure the adhesion of Leishmania to synthetic mimics of galectins on the sand fly midgut.

Graphical abstract: Glycan–glycan interactions determine Leishmania attachment to the midgut of permissive sand fly vectors
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Modulating magnetic anisotropy in Ln(III) single-ion magnets using an external electric field

Using a combination of theoretical tools, we show that the application of an external electric field in a certain direction can boost the axiality beyond that set by the ligands, opening up a new avenue for the generation of novel SIMs.

Graphical abstract: Modulating magnetic anisotropy in Ln(iii) single-ion magnets using an external electric field
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

A heterometallic [LnLn′Ln] lanthanide complex as a qubit with embedded quantum error correction

We show that a [Er–Ce–Er] molecular trinuclear coordination compound is a promising platform to implement the three-qubit quantum error correction code protecting against pure dephasing, the most important error in magnetic molecules.

Graphical abstract: A heterometallic [LnLn′Ln] lanthanide complex as a qubit with embedded quantum error correction
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Surface hydration for antifouling and bio-adhesion

Antifouling properties of materials play crucial roles in many important applications such as biomedical implants, marine antifouling coatings, biosensing, and membranes for separation.

Graphical abstract: Surface hydration for antifouling and bio-adhesion
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Breaking the barrier: an osmium photosensitizer with unprecedented hypoxic phototoxicity for real world photodynamic therapy

A nontoxic Os(II) oligothienyl complex Os-4T is an extremely potent light-responsive anticancer agent that can be activated in hypoxia and with NIR light.

Graphical abstract: Breaking the barrier: an osmium photosensitizer with unprecedented hypoxic phototoxicity for real world photodynamic therapy
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Increasing protein stability by engineering the n → π* interaction at the β-turn

Amino acid residues adopt a right-handed α-helical conformation with increasing strength of the n → π* interaction. We also demonstrate a direct consequence of n → π* interactions on enhancing the structural stability of proteins.

Graphical abstract: Increasing protein stability by engineering the n → π* interaction at the β-turn
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

In situ tissue pathology from spatially encoded mass spectrometry classifiers visualized in real time through augmented reality

Integration between a hand-held mass spectrometry desorption probe based on picosecond infrared laser technology (PIRL-MS) and an optical surgical tracking system demonstrates in situ tissue pathology from point-sampled mass spectrometry data.

Graphical abstract: In situ tissue pathology from spatially encoded mass spectrometry classifiers visualized in real time through augmented reality
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Rapid formation and real-time observation of micron-sized conjugated nanofibers with tunable lengths and widths in 20 minutes by living crystallization-driven self-assembly

New fully conjugated block copolymers formed semiconducting 1D nanofibers with excellent structural and size control. The rapid living CDSA enabled us to watch the real-time video of the whole self-assembly process.

Graphical abstract: Rapid formation and real-time observation of micron-sized conjugated nanofibers with tunable lengths and widths in 20 minutes by living crystallization-driven self-assembly
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Driving high quantum yield NIR emission through proquinoidal linkage motifs in conjugated supermolecular arrays

Incorporation of proquinoidal BTD building blocks into conjugated porphyrin oligomers minimizes the extent of excited-state structural relaxation relative to the ground-state conformation, elucidating new classes of impressive NIR fluorophores.

Graphical abstract: Driving high quantum yield NIR emission through proquinoidal linkage motifs in conjugated supermolecular arrays
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Detection of magnetic field effects by confocal microscopy

Confocal microscopy is showcased as a powerful technique for the measurement of spatiotemporally-resolved magnetic field effects in both solutions and single crystals.

Graphical abstract: Detection of magnetic field effects by confocal microscopy
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Radical condensation between benzylic alcohols and acetamides to form 3-arylpropanamides

Benzylic alcohols and acetamides are coupled into 3-arylpropanamides by a new radical condensation through the radical anion of the alcohol.

Graphical abstract: Radical condensation between benzylic alcohols and acetamides to form 3-arylpropanamides
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Simple, scalable mechanosynthesis of metal–organic frameworks using liquid-assisted resonant acoustic mixing (LA-RAM)

We present a rapid and readily scalable methodology for the mechanosynthesis of diverse metal–organic frameworks (MOFs) in the absence of milling media typically required for other types of mechanochemical syntheses.

Graphical abstract: Simple, scalable mechanosynthesis of metal–organic frameworks using liquid-assisted resonant acoustic mixing (LA-RAM)
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Comprehending the quadruple bonding conundrum in C2 from excited state potential energy curves

The question of quadruple bonding in C2 has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory.

Graphical abstract: Comprehending the quadruple bonding conundrum in C2 from excited state potential energy curves
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir

A computer program for retrosynthetic planning helps develop multiple “synthetic contingency” plans for hydroxychloroquine and also routes leading to remdesivir, both promising but yet unproven medications against COVID-19.

Graphical abstract: Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Real-time tracking of the entangled pathways in the multichannel photodissociation of acetaldehyde

Unraveling the entangled multi-channel dissociation pathways by a two-dimensional, time and product pair-correlation, measurement and ab initio calculations.

Graphical abstract: Real-time tracking of the entangled pathways in the multichannel photodissociation of acetaldehyde
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

The effect of structural heterogeneity upon the microviscosity of ionic liquids

The behaviour of two molecular rotors have been studied in various ionic liquids. Time resolved fluorescence shows a complex relationship between the bulk viscosity of the ionic liquid and microstructure of solvent around each molecular rotor.

Graphical abstract: The effect of structural heterogeneity upon the microviscosity of ionic liquids
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Enhancing a de novo enzyme activity by computationally-focused ultra-low-throughput screening

De novo enzymes capable of efficiently catalysis of a non-natural reaction are obtained through minimalist design plus computationally-focused variant library screening.

Graphical abstract: Enhancing a de novo enzyme activity by computationally-focused ultra-low-throughput screening
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

The role of porphyrin peripheral substituents in determining the reactivities of ferrous nitrosyl species

Ferrous nitrosyl {FeNO}7 species is an intermediate common to the catalytic cycles of Cd1NiR and CcNiR, two heme-based nitrite reductases (NiR), and its reactivity varies dramatically in these enzymes.

Graphical abstract: The role of porphyrin peripheral substituents in determining the reactivities of ferrous nitrosyl species
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Spontaneous mirror symmetry breaking in benzil-based soft crystalline, cubic liquid crystalline and isotropic liquid phases

Achiral multi-chain benzil derivatives provide a missing link between mirror symmetry breaking phenomena in fluid systems of polycatenar and bent-core liquid crystals.

Graphical abstract: Spontaneous mirror symmetry breaking in benzil-based soft crystalline, cubic liquid crystalline and isotropic liquid phases
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Quinone methide dimers lacking labile hydrogen atoms are surprisingly excellent radical-trapping antioxidants

Quinone method dimers, (bio)synthetic intermediates en route to many naturally products derived from resveratrol, are potent radical-trapping antioxidants, besting the phenols from which they are derived and to which they can be converted.

Graphical abstract: Quinone methide dimers lacking labile hydrogen atoms are surprisingly excellent radical-trapping antioxidants
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Coordination polymer glass from a protic ionic liquid: proton conductivity and mechanical properties as an electrolyte

A proton-conducting coordination polymer glass derived from a protic ionic liquid works as a moldable solid electrolyte and the anhydrous fuel cell showed IV performance of 0.15 W cm−2 at 120 °C.

Graphical abstract: Coordination polymer glass from a protic ionic liquid: proton conductivity and mechanical properties as an electrolyte
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Sequential C–O decarboxylative vinylation/C–H arylation of cyclic oxalates via a nickel-catalyzed multicomponent radical cascade

A selective, sequential C–O decarboxylative vinylation/C–H arylation of cyclic alcohol derivatives enabled by visible-light photoredox/nickel dual catalysis has been described.

Graphical abstract: Sequential C–O decarboxylative vinylation/C–H arylation of cyclic oxalates via a nickel-catalyzed multicomponent radical cascade
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Engineering bio-mimicking functional vesicles with multiple compartments for quantifying molecular transport

Giant vesicle functional models mimicking a bacterial membrane under physiological conditions are constructed.

Graphical abstract: Engineering bio-mimicking functional vesicles with multiple compartments for quantifying molecular transport
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Spectral deep learning for prediction and prospective validation of functional groups

A new multi-label deep neural network architecture is used to combine Infrared and mass spectra, trained on single compounds to predict functional groups, and experimentally validated on complex mixtures.

Graphical abstract: Spectral deep learning for prediction and prospective validation of functional groups
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Peculiar bond characters of fivefold coordinated octet compound crystals

A refreshed view of chemical bonds in solids unveils unusual bonding in fivefold coordinated bulk crystals of octet compounds: out-of-plane cation–anion chain bonding via overlapping pz orbitals replaces in-plane π bonding of the isolated monolayer.

Graphical abstract: Peculiar bond characters of fivefold coordinated octet compound crystals
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Trends in C–O and N–O bond scission on rutile oxides described using oxygen vacancy formation energies

Oxygen vacancy formation energy is a simple and accurate descriptor for C–O and N–O bond scissions on 3d-rutile oxides.

Graphical abstract: Trends in C–O and N–O bond scission on rutile oxides described using oxygen vacancy formation energies
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

A highly X-ray sensitive iridium prodrug for visualized tumor radiochemotherapy

A highly X-ray sensitive molecular prodrug, Ir-NB, was reported for visualized tumor radiochemotherapy. To our knowledge, the sensitivity enhancement ratio of the prodrug is the highest among the reported radiotherapy metal complexes drugs.

Graphical abstract: A highly X-ray sensitive iridium prodrug for visualized tumor radiochemotherapy
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

The redox-coupled proton-channel opening in cytochrome c oxidase

The interplay of cytochrome c oxidase's cofactor electrostatics, long-range conformational changes, H-bond rearrangement, and water dynamics enables transient proton-channel activation.

Graphical abstract: The redox-coupled proton-channel opening in cytochrome c oxidase
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Probing the electronic and mechanistic roles of the μ4-sulfur atom in a synthetic CuZ model system

Experimental data and computational modeling indicates an active role for the bridging sulfide ligand in a synthetic CuZ model.

Graphical abstract: Probing the electronic and mechanistic roles of the μ4-sulfur atom in a synthetic CuZ model system
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Dye-sensitized solar cells under ambient light powering machine learning: towards autonomous smart sensors for the internet of things

Indoor light harvesters enable machine learning on fully autonomous IoT devices at 2.72 × 1015 photons per inference.

Graphical abstract: Dye-sensitized solar cells under ambient light powering machine learning: towards autonomous smart sensors for the internet of things
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

High-yield gram-scale organic synthesis using accelerated microdroplet/thin film reactions with solvent recycling

A closed system has been designed to perform microdroplet/thin film reactions with solvent recycling capabilities for gram-scale chemical synthesis.

Graphical abstract: High-yield gram-scale organic synthesis using accelerated microdroplet/thin film reactions with solvent recycling
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Solar water splitting over Rh0.5Cr1.5O3-loaded AgTaO3 of a valence-band-controlled metal oxide photocatalyst

One-step photoexcitation type solar water splitting with a valence-band-controlled metal oxide photocatalyst.

Graphical abstract: Solar water splitting over Rh0.5Cr1.5O3-loaded AgTaO3 of a valence-band-controlled metal oxide photocatalyst
From the themed collection: 2020 Chemical Science HOT Article Collection
Open Access Edge Article

Supramolecular and biomacromolecular enhancement of metal-free magnetic resonance imaging contrast agents

Supramolecular/macromolecular organic radical contrast agents (smORCAs) overcome many of the limitations of nitroxide radicals for use in magnetic resonance imaging in vivo like poor stability and weak contrast.

Graphical abstract: Supramolecular and biomacromolecular enhancement of metal-free magnetic resonance imaging contrast agents
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Mechanisms of IR amplification in radical cation polarons

Break down of the Born–Oppenheimer approximation is caused by mixing of electronic and vibrational transitions in the radical cations of some conjugated polymers, resulting in unusually intense vibrational bands known as infrared active vibrations (IRAVs).

Graphical abstract: Mechanisms of IR amplification in radical cation polarons
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

A shape changing tandem Rh(CNC) catalyst: preparation of bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes

Two catalysts for the price of one: a shape changing rhodium catalyst enables preparation of unusual isobenzenes using a one-pot procedure.

Graphical abstract: A shape changing tandem Rh(CNC) catalyst: preparation of bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation

An efficient general first-principles methodology to simulate vibration-induced spin relaxation in f-block molecular nanomagnets that drastically reduces the computation time.

Graphical abstract: Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Ultrafast spectral hole burning reveals the distinct chromophores in eumelanin and their common photoresponse

Seeing the colors in black: ultrafast transient hole burning spectroscopy reveals the absorption properties of discrete chromophores and their interactions in the skin pigment eumelanin.

Graphical abstract: Ultrafast spectral hole burning reveals the distinct chromophores in eumelanin and their common photoresponse
From the themed collection: 2020 ChemSci Pick of the Week Collection
Open Access Edge Article

Expanding medicinal chemistry into 3D space: metallofragments as 3D scaffolds for fragment-based drug discovery

Fragment-based drug discovery (FBDD) using 3-dimensional metallofragments is a new strategy for the identification of bioactive molecules.

Graphical abstract: Expanding medicinal chemistry into 3D space: metallofragments as 3D scaffolds for fragment-based drug discovery
From the themed collection: 2020 ChemSci Pick of the Week Collection
49 items

About this collection

In 2018, the Chemical Science Editorial Team launched ‘ChemSci Pick of the Week’ as a means to select and promote our favourite articles from the week and share them with the wider chemical community. This on-going web collection showcases all ChemSci Picks from 2020.

All ChemSci Picks are promoted via Twitter and have an accompanying news article posted via our website.

Spotlight

Advertisements