The field of liquid‐phase and solid‐state high‐pressure chemistry has exploded since the
advent of the diamond anvil cell, an experimental technique that allows the application of …

Reliable numerical values of van der Waals (vdW) radii are required for constructing
empirical force fields, vdW-inclusive density functional, and quantum-chemical methods, as …

While high-pressure chemistry has a well-established history, methods to simulate pressure
at the single-molecule level have been somewhat lacking. The current work aims at …

Trends in atomic properties are well-established tools for guiding the analysis and discovery
of materials. Here, we show how compression can reveal a long sought-after connection …

Controlling the distribution of electrons in materials is the holy grail of chemistry and material
science. Practical attempts at this feat are common but are often reliant on simplistic …

Noble gas (Ng) compounds can be utilized to obtain novel structures of polynitrogen that
cannot be directly attained under ambient conditions. Here, we report the prediction of …

High pressure chemistry offers the chemical community a range of possibilities to control
chemical reactivity, develop new materials and fine-tune chemical properties. Despite the …

The computational modeling of molecules under high pressure is a growing research area
that augments experimental high-pressure chemistry. Here, a new electronic structure …

Simulation of the effects of Si/Al ratio (material variable) and pressure (operational variable)
on water purification with zeolite membranes was discussed. LTA, FAU, and MFI zeolitic …

Chemical shape and size play a critical role in chemistry. The van der Waals (vdW) radius, a
familiar manifold used to quantify size by assuming overlapping spheres, provides rapid …