Ontology highlight
ABSTRACT:
SUBMITTER: Wang LP
PROVIDER: S-EPMC4239668 | biostudies-literature | 2014 Dec
REPOSITORIES: biostudies-literature
Wang Lee-Ping LP Titov Alexey A McGibbon Robert R Liu Fang F Pande Vijay S VS Martínez Todd J TJ
Nature chemistry 20141102 12
Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provide detailed physical insight. Although theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor--a highly accelerated ...[more]