Questions tagged [catalysis]

Questions involving catalysis - the process of increasing the rate of a chemical reaction by adding a substance which is not consumed in the catalyzed reaction and can continue to act repeatedly.

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5 votes
1 answer
119 views

How to model a doped surface?

I want to start studying some single-atom catalysts doping with a transition metal. However, I do not what protocol I should follow. Based on the articles that I read, I should dope my surface only ...
Everson Gomes's user avatar
12 votes
1 answer
176 views

Best resources for someone going from experimental to computational chemistry

In a few months, I will complete my PhD and I'm considering leaving experimental chemistry and looking for a postdoc on computational chemistry. During my PhD I used some computational tools like ...
manuelpb's user avatar
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1 vote
0 answers
47 views

What prevents us from designing material or catalysts to meet the custom requirements? [closed]

From the perspective of physics, everything is made of atoms, ions, electrons, etc. Since we know the basic interaction between elementary particles, it might be possible to design customized ...
Jack's user avatar
  • 1,997
26 votes
3 answers
4k views

What does B3LYP do well? What does it do badly?

I have seen a general criticism of B3LYP in computational chemistry (especially with the 6-31G* basis set). I would like to know some of the more/less obvious problems that occur when using it and ...
Tristan Maxson's user avatar
19 votes
2 answers
201 views

How to model heterogeneous catalysis?

Heterogeneous catalysis is known to be very important: Approximately 35% of the world's GDP is influenced by catalysis. The production of 90% of chemicals (by volume) is assisted by solid catalysts....
Cody Aldaz's user avatar
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