13 research outputs found
Crystal and molecular structure of 3-methoxy-6-nor-6,7-secooestra-1,3,5(10),9(11), 14-penten-17-one-8?-ethyl carboxylate
Crystal and molecular structure of 3-methoxy-B-nor-5,7-seco-1,3,5(10), 9(11)-estrapent-14-en-17-one-8-?-ethyl carboxylate
Nuclear quantum effects enter the mainstream
Over the past decades, atomistic simulations of chemical, biological and
materials systems have become increasingly precise and predictive thanks to the
development of accurate and efficient techniques that describe the quantum
mechanical behavior of electrons. However, the overwhelming majority of such
simulations still assume that the nuclei behave as classical particles. While
historically this approximation could sometimes be justified due to complexity
and computational overhead, the lack of nuclear quantum effects has become one
of the biggest sources of error when systems containing light atoms are treated
using current state-of-the-art descriptions of chemical interactions. Over the
past decade, this realization has spurred a series of methodological advances
that have led to dramatic reductions in the cost of including these important
physical effects in the structure and dynamics of chemical systems. Here we
show how these developments are now allowing nuclear quantum effects to become
a mainstream feature of molecular simulations. These advances have led to new
insights into chemical processes in the condensed phase and open the door to
many exciting future opportunities.Comment: Pre-review versio