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Issue Date
Title
Author(s)
2022-04-12
Computational studies of aromatic substitution and gas-surface reactions
Sharma, Nishant
;
Lourderaj, U
2022-11-30
Computational studies of the mechanisms and dynamics of chemical reactions
Yadav, Komal
;
Lourderaj, U
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Sharma, Nishant
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Yadav, Komal
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Born- Oppenheimer (BO) Approximation
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Chemistry
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Cyclopentadienyl (Cp) Rings
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Density Functional Theory (DFT)
1
Electron- Electron Repulsion
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Electrophilic Aromatic Substitution
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Equations of Motion (EOM)
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Gas-Surface Interaction
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Gibbs Free Ennergy
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Kinetic Energy
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