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<p>Creating course page via bot</p> <p><b>New page</b></p><div>{{Infobox Course<br /> | code = CLL726<br /> | name = Molecular Modeling of Catalytic Reactions<br /> | credits = 3<br /> | credit_structure = 3-0-0<br /> | pre_requisites = CLL222<br /> | overlaps = <br /> }}<br /> <br /> == CLL726 : Molecular Modeling of Catalytic Reactions ==<br /> Sabatier principle. Catalytic cycle, transition state theory. Ensemble effect, defect sites, cluster size effects, metal-support interactions, structural effects, quantum size effects, electron transfer effects. BrØnsted-Evans-Polanyi relations. Reactivity of transition-metal surfaces, quantum chemistry of chemical bond, bonding to transition metals, chemisorption. Kinetics of elementary steps (adsorption, desorption and surface reactions). Reaction on uniform and non-uniform surfaces. Structure-sensitive and non-sensitive reactions on metals. Electronic structure methods, potential energy surface, Born–Oppenheimer approximation, Hartree-Fock theory, self-consistent field, Kohn-Sham Density Functional Theory, Bloch&#039;s theorem and plane wave basis set, exchange-correlation functionals, pseudo-potential. Search for transition state, dimer method, nudged elastic band method, density of states. Catalysis by metals, oxides, sulfides and zeolites. Aqueous phase heterogeneous catalysis and electrocatalysis.</div>

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