This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …

Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

The history of the Monte Carlo for complex chemical systems Towhee open source Monte
Carlo molecular simulation tool is discussed. A proof is given that the Widom insertion …

We present a general methodology for generating accurate and transferable ab initio force
fields, employing the framework of symmetry adapted perturbation theory (SAPT). The …

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 …

Fundamental insight into how low pressure adsorption properties are affected by chemical
functionalization is critical to the development of next-generation porous materials for …

Molecular crystals expand appreciably upon heating due to both zero-point and thermal
vibrational motion, yet this expansion is often neglected in molecular crystal modeling …

An accurate, generalizable, and transferable force field plays a crucial role in the molecular
dynamics simulations of organic polymers and biomolecules. Conventional empirical force …

Symmetry-adapted perturbation theory (SAPT) provides a unique set of advantages for
parameterizing next-generation force fields from first principles. SAPT provides a direct …

Rotationally resolved spectra of van der Waals clusters provide the most direct, precise and
unambiguous experimental probe of intermolecular potential energy surfaces, particularly in …