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 [...

First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic in...

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.

Nvidia unveiled a new GPU this week designed to push the limits on “massive-context” AI inference workloads. Ian Buck, the company’s vice president and general manger of hyperscale and HPC, […]

Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation ei...

Phospholipid membranes serve as essential barriers in biological systems, and protein-mediated lipid flip-flop is a crucial process for lipid homeostasis in membranes, which is vital for various cellu...

In a quest for a versatile generalized gradient approximation (GGA) functional, we have constructed a new flexible exchange (X) functional, named Ghosh-Oshi-Salahub (GOS), that unifies the thermochemi...

Decades of advancements and thousands of successful applications have contributed to the reliability of density functional theory (DFT) methods. Especially in main group chemistry, DFT predictions ten...

Water shapes our blue planet, forms clouds, drives the climate, and is a unique solvent in chemistry, the “elixir of life” in biology, and a complex fluid with

Pour réhabiliter les contributions des femmes à l’histoire des sciences, le CNRS participe à une commission visant l’inscription de 72 femmes scientifiques su

Applications are invited for a University Assistant Professor to work in the area of theoretical chemistry, broadly defined, to be taken up in October 2026 (or earlier, by agreement). The successful a...

Symmetry-adapted perturbation theory (SAPT) is a valuable theoretical technique useful in quantifying intermolecular interaction energies in terms of four physi

We present a cost-reduced approach for the distinguishable cluster approximation to coupled cluster with singles, doubles, and iterative triples (DC-CCSDT) base

Coarse-grained (CG) lipid models enable efficient simulations of large-scale membrane events. However, achieving both speed and atomic-level accuracy remains challenging. Graph neural networks (GNNs) ...

The Slater-type F12 geminal length scales originally tuned for the second-order Mo̷ller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagonal fixed-coefficient spin-adapted) F12 ansatz. The new geminal parameters reported herein reduce the basis set incompleteness errors (BSIEs) of absolute coupled-cluster singles and doubles F12 correlation energies by a significant─and increase with the cardinal number of the basis─margin. The effect of geminal reoptimization is especially pronounced for the cc-pVXZ-F12 basis sets (specifically designed for use with F12 methods) relative to their conventional aug-cc-pVXZ counterparts. The BSIEs of relative energies are less affected, but substantial reductions can be obtained, especially for atomization energies and ionization potentials with the cc-pVXZ-F12 basis sets. The new geminal parameters are therefore recommended for all applications of high-order F12 methods, such as coupled-cluster F12 methods and transcorrelated F12 methods.

Our recently developed Direct Reaction field with ESPF Embedding Model (DREEM) method offers an efficient and physically rigorous framework for incorporating polarizable molecular mechanics (MM) envir...