The ab initio calculation of exact quantum reaction rate constants comes at a high cost due
to the required dynamics of reactants on multidimensional potential energy surfaces. In turn …

The potential performance of porous membranes in separating hydrogen isotopologues has
been explored employing model systems and quanto-mechanical calculations including …

We describe and test on some organic reactions a parallel implementation strategy to
compute anharmonic constants, which are employed in semiclassical transition state theory …

We present and test an approximate method for the semiclassical calculation of vibrational
spectra. The approach is based on the mixed time-averaging semiclassical initial value …

Membrane-based gas separation processes can address key challenges in energy and
environment, but for many applications the permeance and selectivity of bulk membranes is …

Reaction rate theory has been at the center of physical chemistry for well over one hundred
years. The evolution of the theory is not only of historical interest. Reliable and accurate …

Graphene is impermeable to gases, but introducing subnanometer pores can allow for
selective gas separation. Because graphene is only one atom thick, tunneling can play an …

We report an efficient approach to accurately and efficiently compute transmission
probabilities in resonant deep tunneling regime. Dynamical systems subjects to this …

This paper presents a quantum mechanical approximation to the calculation of thermal rate
constants. The rate is derived from a suitable stationary phase approximation to the time …

We studied the reaction dynamics of a proposed prebiotic reaction theoretically. The
chemical process involves acetone cyanohydrin or formalcyanohydrin reacting with …