La mission French Tech a présenté sa seconde promotion du programme French Tech 2030. Les 80 entreprises lauréates développent des solutions d’avenir qui participeront à la souveraineté technologique ...

The pioneering theoretical chemist on teaching herself programming and the importance of freedom

Experimental measurements of high-order out-of-time-order correlators on a superconducting quantum processor show that these correlators remain highly sensitive to the quantum many-body dynamics in qu...

This study shows that deep-learning-based co-folding models often produce physically unrealistic structures and are unsusceptible in their predictions to significant binding site modifications, demons...

We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbit...

Nonadiabatic molecular dynamics simulations provide a theoretical understanding of various excited-state processes in photochemistry, offering access to band widths, radiative or nonradiative relaxation and corresponding lifetimes, excited-state energies, and charge transfer. The range of method developments within the framework of time-dependent density functional theory is exceedingly large for molecular quantum chemistry. Still, it shrinks significantly when aiming to treat periodic boundary conditions. To address this gap and complement existing software packages for solid-state nonadiabatic molecular dynamics, we present an interface between the CP2K electronic structure and the NEWTON-X surface hopping codes. The interface features the generation of initial conditions, as well as adiabatic and nonadiabatic molecular dynamics, based on phenomenological or numerical time-derivative couplings. Setups are validated on gas-phase pyrazine, with electronic absorption spectra and excited-state populations for transitions between the lowest singlet states being in agreement with established molecular quantum chemistry methods. Extending the system size to crystalline pyrazine, limitations of approximate couplings are discussed, and the efficiency and applicability of the interface are demonstrated by computing broad spectra over several eV and 100 fs trajectories, considering couplings between all 80th lowest excited states, at low computational cost with a mixed semiempirical density functional theory setup.

Applications for European research grants increased in 2025. Scientists say they’re feeling the competition.

NAMD is a parallel molecular dynamics code for large biomolecular systems. NAMD is free with source code.

The dipole moment of a charged protein (ATP synthase (with Q = +18 e)) is made to annul or even to reverse its sign by simple coordinate transformations, emphasizing the non-physical nature of the di....

Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretic

The RIKEN Institute is Japan’s largest research center, with more than 3,000 researchers working in 13 scientific centers throughout the country. Several dozen of those researchers work at the RIKEN [...

We've selected our favourite papers from the third quarter of 2025. Read our takeaways from the top quantum algorithms papers that we admire and that have been influential to our research.