Although the ubiquitous role that long-ranged electric fields play in catalysis has been
recognized, it is seldom used as a primary design parameter in the discovery of new …

We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

We present the implementation of a Born–Oppenheimer (BO) hybrid quantum
mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) strategy using density …

Multiscale models combining quantum mechanical and classical descriptions are a very
popular strategy to simulate properties and processes of complex systems. Many alternative …

Tensor cores, along with tensor processing units, represent a new form of hardware
acceleration specifically designed for deep neural network calculations in artificial …

Molecular simulations of water using classical, molecular mechanic potential energy
functions have enjoyed a 50‐year history of development, and much has been learned …

This Letter introduces the so-called Quasi Time-Reversible scheme based on Grassmann
extrapolation (QTR G-Ext) of density matrices for an accurate calculation of initial guesses in …

Buried charged residues play important roles in the modulation of protein stabilities and
conformational dynamics and make crucial contributions to protein functions. Considering …