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Computational studies of aromatic substitution and gas-surface reactions

Sharma, Nishant

Computational studies of aromatic substitution and gas-surface reactions - Bhubaneswar: NISER, 2021 - 99p. pb.

A thesis submitted to the board of studies in chemical sciences in partial fulfillment of requirements for the degree of Doctor of Philosophy of Homi Bhaba National Institute

Subjects--Topical Terms:
KINETIC ENERGY
GAS-SURFACE INTERACTION
GIBBS FREE ENNERGY
BORN- OPPENHEIMER (BO) APPROXIMATION
ELECTRON- ELECTRON REPULSION
PAULI EXCLUSION PRINCIPLE
DENSITY FUNCTIONAL THEORY (DFT)
EQUATIONS OF MOTION (EOM)
ELECTROPHILIC AROMATIC SUBSTITUTION
CYCLOPENTADIENYL (Cp) RINGS

Dewey Class. No.: 544.72.02 / SHA-C

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