Abstract
Over the last few decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT (Density Functional Theory methods)), has promoted the widespread penetration of quantum mechanics applications into a variety of fields targeting the reactivity of molecules [...]
Funder
Fundação para a Ciência e a Tecnologia
Subject
Fluid Flow and Transfer Processes,Computer Science Applications,Process Chemistry and Technology,General Engineering,Instrumentation,General Materials Science