ksousa

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dipole

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What's special about the purine scaffold?

Dec 1, 2020

6

Are there any semiempirical methods that work with heavy alkaline earth metals?

Mar 20, 2020

3

What are the cheapest basis sets able to model intermolecular dipole interactions inside a metal complex and give good relative energies, with DFT?

Apr 8, 2020

3

I'd like to model some compounds with DFTB, but some elements don't have parameter files in the official site. Is there a workaround?

Apr 25, 2020

2

How to reproduce the Gaussian 09 SDD basis set in Gamess-US?

Mar 20, 2020

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Is the carbon atom in the carbon dioxide molecule partially positive?

Mar 31, 2020

4

How to calculate bicarbonate and carbonate from total alkalinity

Apr 23, 2020

4

What question could be answered by "because the metabolites in the cell are in ionized form" in the topic of anaerobic metabolism?

Apr 29, 2020

3

Educational practice problems/systems/reactions in computational chemistry

Apr 1, 2020

2

Is there any software that can do geometry optimization using machine learning?

May 1, 2020

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