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On the σ-complex character of bis(gallyl)/digallane transition metal species
σ-complexes of homoatomic E-E bonds are key intermediates in catalytically relevant oxidative addition reactions, but are ...
PDI–trityl dyads as photogenerated molecular spin qubit candidates
Owing to their potential applications in the field of quantum information science, photogenerated organic triplet–radical ...
How Orange Carotenoid Protein controls the excited state dynamics of Canthaxanthin
Orange Carotenoid Protein (OCP) is a ketocarotenoid-binding protein essential for photoprotec- tion in cyanobacteria. The ...
Ru(II)/Os(II)-based Carbonic Anhydrase Inhibitors as Photodynamic Therapy Photosensitizers for the Treatment of Hypoxic Tumours
Photodynamic therapy (PDT) is a medical technique for the treatment of cancer. It is based on the use of non-toxic molecul...
Stepwise conversion of the Cys6[4Fe-3S] to a Cys4[4Fe-4S] cluster and its impact on oxygen tolerance of [NiFe]-hydrogenase
The membrane-bound [NiFe]-hydrogenase of Cupriavidus necator is a rare example of a truly O2-tolerant hydrogenase. It cata...
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure
A prominent goal in quantum chemistry is to solve the molecular electronic structure problem for the ground state energy w...
Correction: Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic NiII, PdII and PtII tetrathiolate bridges
Correction for ‘Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic NiII, PdII and PtII tetrathiolate ...
Chemodivergence in Pd-Catalyzed Desymmetrization of Allenes: Enantioselective [4+3] Cycloaddition, Desymmetric Allenylic Substitution and Enynylation
A class of prochiral allenylic di-electrophiles for the first time have been introduced as three-atom synthons in cycloadd...
Supramolecular Alternating Copolymer with Highly Efficient Fluorescence Resonance Energy Transfer
This article reports alternating supramolecular copolymerization of two naphthalene-diimide (NDI)-derived building blocks ...
Rare-earth hydroxide/MXene hybrid: promising agents for near-infrared photothermy and magnetic resonance imaging
Layered gadolinium hydroxide (LGdH) and Ti3C2 monolayers were assembled into LGdH/Ti3C2 (GTC) hybrid. The hybrid demonstra...
A cell-active peptide targeting the Nrf2/Keap1 protein-protein interaction
The disruption of the protein-protein interaction (PPI) between Nrf2 and Keap1 is an attractive strategy to counteract the...
Crystallographic evidence for global aromaticity in the di-anion and tetra-anion of a cyclophane hydrocarbon
[24]Paracyclophanetetraene is a classic example of a macrocyclic hydrocarbon that becomes globally aromatic on reduction t...
π-Extended Benzo[1,2:4,5]di[7]annulene Bis(dicarboximide)s – A New Class of Non-alternant Polycyclic Aromatic Dicarboximides
Aromatic dicarboximides are a class of molecules represented by the well-known rylene bis(dicarboximide)s, in particular p...
High and fast: NMR protein-proton side-chain assignments at 160 kHz and 1.2 GHz
The NMR resonances of side-chain protons in proteins provide important information, not only about their structure and dyn...
Directing Group Assisted para-Selective C-H Alkynylation of Unbiased Arenes Enabled by Rhodium Catalysis
Regioselective C-H alkynylation of arenes via C-H activation is challenging yet a highly desirable transformation. In this...
Driving the Quadricyclane-to-Norbornadiene Isomerization by Charge Separation
Through comprehensive photo-assays, this study investigates the reaction coordinate governing the interconversion between ...
Asymmetric Friedel-Crafts reaction of unsaturated carbonyl-tethered heteroarenes via vinylogous activation of Pd0-π-Lewis base catalysis
The alkyne group can undergo facile transformations under palladium catalysis, such as hydropalladation, Wacker reaction, ...
Greater Transferability and Accuracy of Norm-conserving Pseudopotentials using Nonlinear Core Corrections
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) usi...
Understanding the Evolution of Double Perovskite Band Structure upon Dimensional Reduction
Recent investigations into the effects of dimensional reduction on halide double perovskites have revealed an intriguing c...
Reversible C-H Bond Silylation with a Neutral Silicon Lewis Acid
The silicon-carbon bond is a valuable linchpin for synthetic transformations. However, installing Si-C functionalities req...
Acyl-Caged Rhodamines: Photo-Controlled and Self-Calibrated Generation of Acetyl Radical for Neural Function Recovery in Early AD Mouse
Biological functions of radicals is a broad continuum from signaling to killing. Yet, biomedical exploitation of radicals ...
Carbon–Carbon Bond Activation by Mg, Al, and Zn Complexes
Examples of carbon–carbon bond activation reactions at Mg, Al, and Zn are described in this review. Key approaches are dis...
Correction: Liquid electrolyte chemistries for solid electrolyte interphase construction on silicon and lithium-metal anodes
Correction for ‘Liquid electrolyte chemistries for solid electrolyte interphase construction on silicon and lithium-metal ...
Rapid Prediction of Full Spin Systems using Uncertainty-Aware Machine Learning
Accurate simulation of solution NMR spectra requires knowledge of all chemical shift and scalar coupling parameters, tradi...
N-acyloxymethyl-phthalimides deliver genotoxic formaldehyde to human cells
Formaldehyde is a pollutant and human metabolite that is toxic at high concentrations. Biologically relevant studies on fo...
Macroscopic handedness inversion of terbium coordination polymers achieved by doping homochiral ligand analogues
Inspired by natural biological systems, chiral or handedness inversion by altering external and internal conditions to inf...
The Challenge of Balancing Model Sensitivity and Robustness in Predicting Yields: A Benchmarking Study of Amide Coupling Reactions
Accurate prediction of reaction yield is the holy grail for computer-assisted synthesis prediction, but current models hav...
Hybrid bronzes: mixed-valence organic-inorganic metal oxides as a tunable material platform
We demonstrate that mixed-valence layered organic-inorganic metal oxides of the form (L)zHxMO3 (L = neutral ligand; M = Mo...
From Random to Rational: Improving Enzyme Design through Electric Fields, Second Coordination Sphere Interactions, and Conformational Dynamics
Enzymes are versatile and efficient biological catalysts that drive numerous cellular processes, motivating the developmen...
Generative Organic Electronic Molecular Design Informed by Quantum Chemistry
Generative molecular design strategies have emerged as promising alternatives to trial-and-error approaches for exploring ...
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