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Machine-learned force fields are becoming increasingly popular but suffer from their “black-box” nature. Here the authors adapt explainable AI techniques to coarse-grained graph neural network potentials and show that they capture physically consistent interactions.

A study reports on the observation of a new type of molecular bond between an ion and a Rydberg atom and characterizes the resulting molecule using an ion microscope study.

Ultrafast nonadiabatic chemical dynamics during molecular photo-transformations remain challenging to describe since electronic/nuclear configurations are coupled. Here the authors use time-resolved X-ray absorption spectroscopy to probe the light-induced spin-state trapping dynamics of [Fe(bpy)₃]²⁺beyond the Born-Oppenheimer approximation.

Topological systems are limited to low dimensions. Here, authors unveil the topology of orbital angular momentum in two-dimensional skyrmion textures, connecting them to ’t Hooft-Polyakov magnetic monopoles, and in higher dimensions, uncovering a topological spectrum of 17000 invariants.

Here, Schwartz, Bravo, and Ahsan et al. show how multi-subunit fusion proteins are arranged around a crRNA in a type III CRISPR-Cas effector to cleave target RNA. Structures and molecular dynamics of this complex show three distinct active sites that can be used for programmable RNA cleavage.

Strong light-matter interactions are a pathway to chemical control at the molecular level. Here, authors theoretically show that an optical cavity allows to control catalysis, inhibition, and endo/exo stereoselectivity in Diels-Alder reactions.

Interactions between reactive excited states of molecular photocatalysts and surrounding solvent can dictate reaction pathways, but are not readily accessible to conventional spectroscopic methods. Here the authors use diffuse X-ray scattering and theory to study the atomistic solvation dynamics of a photoexcited di-iridium complex in acetonitrile.

Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.

Covalent organic frameworks (COFs) can be synthesized through a wide range of reactions but phosphonate-COFs remained elusive. Here the authors report a polyphosphonate-COFs constructed via P-O-P linkages with good water and exceptional electrochemical stability.

An ecosystem energetics approach, quantifying trophic energy flows across species, offers a unified framework for linking animal biodiversity loss to changes in ecosystem function and Earth system processes.

In a time-resolved Coulomb explosion imaging study using ultrafast extreme ultraviolet pulses, combined with theoretical simulations, authors reveal unexpected asymmetric rearrangement of carbon dioxide dimer ion, including a CO₃ moiety formation.

The inclusion of nuclear quantum effects (NQE) in atomistic simulations of chemical systems is of key importance. Here the authors use machine learned force fields trained on coupled cluster reference data to show the dynamical strengthening of covalent and non-covalent molecular interactions induced by NQE.

The Nuclear-physics and Multi-Messenger Astrophysics framework, NMMA, combines multiple information from neutron stars and neutron star mergers. Here, the authors show an update of the NMMA framework to constrain neutron star equation of state by simultaneously analyzing multi-messenger observations.

Determining the time evolution of reactions at the quantum mechanical level improves our understanding of molecular dynamics. Here, authors separate the breakup of water, one bond at a time, from other processes leading to the same final products and experimentally identify, separate, and follow step by step two breakup paths of the transient OD⁺ fragment.

High-level ab initio quantum chemical methods carry a high computational burden, thus limiting their applicability. Here, the authors employ machine learning to generate coupled-cluster energies and forces at chemical accuracy for geometry optimization and molecular dynamics from DFT densities.

Proton migration in the acetylene cation is commonly used as a model to study isomerisation dynamics. Here, the authors use X-ray pump-probe experiments to study this process, and show that isomerization occurs significantly faster than expected—within the first 12 femtoseconds following core ionization.

Simultaneous accurate and efficient prediction of molecular properties relies on combined quantum mechanics and machine learning approaches. Here the authors develop a flexible machine-learning force-field with high-level accuracy for molecular dynamics simulations.

Gelabert et al. examine genomic and archaeological data from Europe’s earliest farming communities in Central Europe (5500–5000 bce). They find differentiated genetic networks but no evidence of unequal access to resources linked to sex or kin.

Computational chemistry is traditionally used to interpret experimental findings. Now its use in reaction discovery is described with the development of the ab initio nanoreactor — a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps.

Measurements of low-energy electronic states of radium monofluoride validate predictions of the use of this short-lived radioactive molecule in exploring fundamental physics and provide evidence of its suitability for laser cooling.

Sea-level rise poses a considerable threat to many coastal areas as it increases the exceedance probability of local protection infrastructure. Here, the authors propose a method that shows the different timing at which the degree of local protection decreases due to sea-level rise.

Photoinduced isomerization reactions, including ring-opening reactions, lie at the heart of many chemical processes in nature. The pathway and dynamics of the ring opening of a model heterocycle have now been investigated by femtosecond photoelectron spectroscopy combined with ab initio theory, enabling the visualization of rich dynamics in both the ground and excited electronic states.

Phase-change materials are key components in rewritable optical disks and are promising for non-volatile electronic memories. The very different structure and ultrafast recrystallization dynamics of another class of phase-change materials, Sb–Te-based alloys, now suggests their use in future memory applications.

Coastal communities are at risk from extreme coastal storms. This study leverages US tide gauge data from 1950–2020 to show that likelihood estimates of storm surge extremes have been underpredicted at 85% of gauge sites and finds regional likely changes in their frequency over that historical monitoring period.

Genome-wide ancient DNA data from individuals from the Middle Bronze Age to Iron Age documents large-scale movement of people from the European continent between 1300 and 800 bc that was probably responsible for spreading early Celtic languages to Britain.

Social disconnection across socioeconomic lines is explained by both differences in exposure to people with high socioeconomic status and friending bias—the tendency for people to befriend peers with similar socioeconomic status even conditional on exposure.

Sea level rise amplifies coastal storm impacts, but the role of anthropogenic climate change is poorly resolved. Here the authors reassess Hurricane Sandy, using a dynamic flood model to show that anthropogenic sea level rise added a central estimate of $8 billion in damages.

Whole-genome sequence data for 108 individuals representing 28 language groups across Australia and five language groups for Papua New Guinea suggests that Aboriginal Australians and Papuans diverged from Eurasian populations approximately 60–100 thousand years ago, following a single out-of-Africa dispersal and subsequent admixture with archaic populations.

Genome-wide data from 400 individuals indicate that the initial spread of the Beaker archaeological complex between Iberia and central Europe was propelled by cultural diffusion, but that its spread into Britain involved a large-scale migration that permanently replaced about ninety per cent of the ancestry in the previously resident population.

Analyses of data on 21 billion friendships from Facebook in the United States reveal associations between social capital and economic mobility.

Sea levels during the last interglacial stage (about 125 kyr ago) are known to have been higher than today, and may serve as a partial analogue for anthropogenic warming scenarios. However, because local sea levels differ from global sea level, accurately reconstructing past global sea level requires an integrated analysis of globally distributed data sets. An extensive compilation of local sea level indicators and a statistical approach are now used to estimate global sea level during the last interglacial.

There are significant uncertainties of how large sea level changes due to Antarctic Ice Sheet melting could be. Here, the authors quantify the impact of different greenhouse gas emission scenarios and different Antarctic contributions to changes to extreme sea-level events and find that even under low emissions the occurrence of sea-level extremes could rise significantly due to Antarctic meltwater increase.

How do social insect colonies regulate tasks after the developmental stage and in response to changing environments? Here, Crall et al. use automated individual tracking to reveal that task switching after a major colony disturbance helps to maintain collective foraging performance in bumble bees.

Coastal flood risk is strongly influenced by sea-level rise and changes in tropical cyclone activity, but these factors are usually considered independently. Research now accounts for their joint contribution to coastal flood hazard for the US East Coast over the 21^st century.