Joseph Price, David R Just
Lunch, recess and nutrition: responding to time incentives in the cafeteria
Preventive medicine
traditionally study reaction mechanisms complex reaction systems combustion performed individual basis optimizations transition structure minimum energy path reaction dynamics trajectory calculations one elementary reaction time effective timeconsuming whereas important unexpected processes could missed article present direct molecular dynamics dmd approach virtualreality simulation program carnot plausible chemical reactions simulated simultaneously finite temperature pressure conditions key concept present ab initio molecular dynamics method partition large chemically reactive system molecular fragments adjusted fly dmd simulation theory represents extension explicit polarization method reactive events called rexpol propose highestandlowest adaptedspin approximation define local spins individual fragments rather treating entire system delocalized wave function consequently present ab initio dmd applied reactive systems consisting arbitrarily varying number closed openshell fragments free radicals zwitterions separate ions found combustion reactions graphdata structure algorithm incorporated carnot analysis reaction networks suitable reaction mechanism reduction employing pw91 density functional theory 631gd basis set capabilities carnot program illustrated combustion reaction consisting 28 650 atoms reaction network analysis revealed range mechanistic dynamical events method may useful applications types complex reactions