cell2mol: encoding chemistry to interpret crystallographic data

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The detailed anisotropic dispersion of the low-temperature, low-energy magnetic excitations of the candidate spin-triplet superconductor UTe2 is revealed using inelastic neutron scattering. The magnetic excitations emerge from the Brillouin zone boundary a ...

Multilayer vesicles with an onion-like architecture can form by self-assembly of organic amphiphiles such as dendrimers, small-molecule surfactants, and block copolymers. Thus far, there are limited reports about multilayer vesicles based on coordination c ...

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

The high stability of the + IVoxidation state limits thorium redox reactivity. Here we report the synthesis and the redox reactivity of two Th(IV) complexes supported by the arene-tethered tris(siloxide) tripodal ligands [(KOSiR2Ar)3-arene)]. The two-elect ...

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Real-world samples of graphene often exhibit various types of out-of-plane disorder-ripples, wrinkles and folds-introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay between self-adhesion ...

Mesoporous metal-organic frameworks (MOFs) have been recognized as powerful platforms for drug delivery, especially for biomolecules. Unfortunately, the application of MOFs is restricted due to their relatively poor stability in aqueous media, which is cru ...

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

One tetrahedral and two trigonal prismatic cages with π-basic Au3(pyrazolate)3 faces were obtained by connection of pre-formed gold complexes via dynamic covalent imine chemistry. The parallel arrangement of the Au3(pyrazolate)3 complexes in the prismatic ...

Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayers with their intrinsically high interface density, the functional properties are dictated by the interface st ...

Large language models (LLMs) have shown strong performance in tasks across domains but struggle with chemistry-related problems. These models also lack access to external knowledge sources, limiting their usefulness in scientific applications. We introduce ...

Living systems are maintained out of equilibrium by external driving forces. At stationarity, they exhibit emergent selection phenomena that break equilibrium symmetries and originate from the expansion of the accessible chemical space due to nonequilibriu ...

The biological N-2-fixation process is catalyzed exclusively by metallocofactor-containing nitrogenases. Structural and spectroscopic studies highlighted the presence of an additional mononuclear metal-binding (MMB) site, which can coordinate Fe in additio ...

Proteins, the central building blocks of life, play pivotal roles in nearly every biological function. To do so, these macromolecular structures interact with their surrounding environment in complex ways, leading to diverse functional behaviors. The predi ...

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

Ynolates or ketenyl anions, [RCCO]-, are negatively charged reactive intermediates, which can be generated in situ and used for divergent chemical transformations. Ynolates can react either at the oxygen or carbon centres or across the C-C triple bond, mak ...

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

cell2mol: encoding chemistry to interpret crystallographic data

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Connection between f-electron correlations and magnetic excitations in UTe2

Nano onions based on an amphiphilic Au3(pyrazolate)3 complex

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Two-Electron Redox Reactivity of Thorium Supported by Redox-Active Tripodal Frameworks

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Surface segregation in high-entropy alloys from alchemical machine learning

Orbital-Resolved DFT plus U for Molecules and Solids

Electronic transport in graphene with out-of-plane disorder

Stability Assessment in Aqueous and Organic Solvents of Metal-Organic Framework PCN 333 Nanoparticles through a Combination of Physicochemical Characterization and Computational Simulations

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Molecular imine cages with π-basic Au3(pyrazolate) faces

Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress

Augmenting large language models with chemistry tools

Thermodynamic Bounds on Symmetry Breaking in Linear and Catalytic Biochemical Systems

The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for Activity

A Geometric Transformer for Structural Biology: Development and Applications of the Protein Structure Transformer

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Synthesis, isolation and application of a sila-ketenyl anion

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals