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Dr. Juvenal Yosa Reyes
Some simulations ...
Claisen Rearrangement
CPMD/ Well-tempered Metadynamics
Claisen Rearrangement
Adiabatic Reactive Molecular Dynamics (ARMD)
Phosphate Hydrolysis
CPMD/ Well-tempered Metadynamics
Acetone ene-ol-keto Tautomerization
Intrinsic Reaction Coordinate Calculation (MOPAC-PM6)
Ester hydrolysis
Intrinsic Reaction Coordinate Calculation MP2/6-311G++(2d,dp)
H2SO4 --> SO3 + H2O
SCC-DFTB Molecular Dynamics
MOLECULAR HARLEM SHAKE
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