Premkumar Ganesan

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Questions related from Premkumar Ganesan

Which order is better in condition optimization for a chemical reaction?

Objective: Identify the best metal complex and reaction condition for getting the target product with maximum yield. Question: While optimizing the reaction conditions for a particular reaction,...

06 April 2022 6,176 4 View

How to optimize a molecule in Gaussian that has both positive and negative fragments present in it?

Hello everyone. I want to optimize a molecule using DFT in Gaussian. It has both positive (N+) and negatively (O-) charged atoms. (The charged fragment is attached below for reference). Could...

26 November 2021 4,675 8 View