Many grocery shoppers know the routine: bring fruit and vegetables home, rinse them, dry them and hope they stay fresh long enough to be eaten. But fresh produce is delicate. Grapes shrivel, apple sli
A single scoop of water from an Irish river has revealed evidence not only of Ireland's only frog species—as expected—but also signs of the dreaded B. dendrobatidis fungus, marking the first time this
The mountain bongo has become the "ghost of the forest," hard to spot amid the dense shrubs due to its ability to camouflage.
Engineered microorganisms are widely used in industrial biotechnology and biopharmaceutical applications, including the production of biofuels, sustainable chemicals, and therapeutic compounds. Howeve
Scientists from Trinity and Technical University of Denmark have developed a new radar-based technique that could address a critical gap in global conservation efforts, by transforming how we identify
Artificial intelligence can dramatically speed up the painstaking work of tracking wildlife with remote cameras, cutting analysis time from months or even a year to just days while producing nearly th
For more than a decade, conservation biologist Steve Boyes searched for "ghost elephants"—nocturnal giants rumored to roam a remote, high-altitude wetland in eastern Angola. When a motion-sensor camer
Scientists may have found a smarter, safer way to wipe out termites hiding inside homes. A chemical called bistrifluron prevents drywood termites from forming new exoskeletons during molting, killing
Researchers have developed a sensor about the size of a grain of rice that can measure forces and twisting motions in all directions using light instead of traditional electronics. The new sensor coul
The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach combines density fitting, TDDFT with minimal auxiliary basis
The fluctuations of ions in polar solvents remain poorly understood theoretically due to the complex coupling between ionic motion and solvent polarization. Indeed, while all-atom resolution can be achieved in numerical simulations, analytical approaches require suitable levels of coarse-graining. I
Multiconfiguration pair-density functional theory (MC-PDFT) offers an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems, with the quality of the on-top functional being a key determinant of its predictive accuracy. Here we introduce Functiona
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably approximating deep circuits representing potential landscapes bec
Accurate prediction of adiabatic $0$-$0$ excited-state energies is crucial for modeling molecular photophysical processes. Here, we benchmark computational strategies for evaluating excited-state energies and singlet-triplet gaps obtained using different geometry-optimization strategies, including t
Recent reports suggest that chemical reaction rates can change when reactants are placed inside an optical cavity. These effects have been attributed to the hybridization of molecular vibrational modes with cavity modes into polaritons, but the underlying mechanism remains debated. Recently, attempt
Conserved quantities increasingly underpin the inference of physical models. Recently new conserved quantities have been found in this context, that currently lack an interpretation. Here, we show that irreversible reactions in CRNs and Markov Chains lead to emergent conservation laws and broken cyc
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics from energies and forces using polarizable atomic multipole