Density functional theory (DFT) has been applied to modeling molecular interactions in
water for over three decades. The ubiquity of water in chemical and biological processes …

Ion-selective channels play a key role in physiological processes and are used in many
technologies. Although biological channels can efficiently separate same-charge ions with …

Many-Body eXpansion (MBX) is a C++ library that implements many-body potential energy
functions (PEFs) within the “many-body energy”(MB-nrg) formalism. MB-nrg PEFs integrate …

We present a general framework for the development of data-driven many-body (MB)
potential energy functions (MB-QM PEFs) that represent the interactions between small …

We present a generalization of the many-body energy (MB-nrg) theoretical/computational
framework that enables the development of data-driven potential energy functions (PEFs) for …

We present a systematic analysis of state-of-the-art polarizable and flexible water models
from a many-body perspective, with a specific focus on their ability to represent the Born …

Accurate and efficient simulation of liquids, such as water and salt solutions, using high-level
wave function theories is still a formidable task for computational chemists owing to the high …

In this study, we extend the scope of the many-body TTM-nrg and MB-nrg potential energy
functions (PEFs), originally introduced for halide ion–water and alkali-metal ion–water …