Research Topics
Molecular-level Virtual Reactor Working on First principles (National Research Foundation of Korea project)
posted 2016-10-25 20:41:29 by cmmm•Combining
fast molecular dynamics (MD) simulations with accurate quantum mechanical (DFT)
calculationsto
accommodate larger, reaction occurring systems
•Applications
for acid-base systems, proton transfer membrane, CO2 absorption process, and other chemical
reactions
