The objective of molecular dynamics computations is to infer macroscopic properties of
matter from atomistic models via averages with respect to probability measures dictated by …

For a number of years, we have been exploring the underpinnings of algorithms for
simulating molecular dynamics from a mathematics perspective, ie as outsiders. We have …

Solving inverse problems without the use of derivatives or adjoints of the forward model is
highly desirable in many applications arising in science and engineering. In this paper we …

We present an algorithm termed COMPEL (COnstant Molecular Pressure with Ewald sum for
Long range forces) to conduct simulations in the NPT ensemble. The algorithm combines …

To ensure the quality and reliability of products bonded by epoxy resin adhesives,
elucidation of the microscopic adhesion mechanism is essential. The adhesive interaction …

We consider numerical methods for thermodynamic sampling, ie, computing sequences of
points distributed according to the Gibbs–Boltzmann distribution, using Langevin dynamics …

We introduce a computational framework that is able to describe general many-body coarse-
grained (CG) interactions of molecules and use it to model the free energy surface of …

We have recently proposed a new unified theoretical scheme (the “middle” scheme) for
thermostat algorithms for efficient and accurate configurational sampling of the canonical …

Polyelectrolyte complexes (PECs) form by mixing polycation and polyanion solutions
together, and have been explored for a variety of applications. One challenge for PEC …

Understanding Criegee chemistry has become one of central topics in atmospheric research
recently. The reaction of Criegee intermediates with gas-phase water clusters has been …