Nam Q. H. Doan

2 Questions 1 Answers 0 Followers

Questions related from Nam Q. H. Doan

Help with DFT Calculation / Geometry Optimization ?

Hi everyone, I'm performing DFT Calculation / Geometry Optimization of some 5,7-dibromobenzofurane hydrazide derivatives using ORCA 4.2.1 and BY3LP basis set (! B3LYP RIJK def2-TZVP...

09 May 2023 2,053 4 View

Filtering Tools for Removing PAINS ?

Hi, I am looking for a tool (an online/free tool is better) to filter potentially problematic substructures. I found an online tool called "PAINS Remover" (https://www.cbligand.org/PAINS/) but...

12 October 2021 2,129 0 View