Janarthani Lohitharajah, Punithalingam Youhasan
Utilizing gamification effect through Kahoot in remote teaching of immunology: Medical students' perceptions
Journal of advances in medical education & professionalism
recent success exploiting graphical processing units gpus accelerate quantum chemistry computations led development ab initio nanoreactor computational framework automatic reaction discovery kinetic model construction work apply ab initio nanoreactor methane pyrolysis automatic reaction discovery path refinement kinetic modeling elementary reactions occurring methane pyrolysis revealed using gpuaccelerated ab initio molecular dynamics simulations subsequently reaction paths refined higher level theory optimized reactant product transition state geometries reaction rate coefficients calculated transition state theory based optimized reaction paths discovered reactions lead kinetic model 53 species 134 reactions validated experimental data simulations using literature kinetic models highlight advantage leveraging local brute force monte carlo sensitivity analysis approaches efficient identification important reactions sensitivity approaches improve accuracy methane pyrolysis kinetic model results work demonstrate power ab initio nanoreactor framework computationally affordable systematic reaction discovery accurate kinetic modeling