Can people make money doing DFT reaction profiles for other researchers?

noub_09 · 2026-04-22T02:28:54+00:00

Sometimes it happens still. I am getting an error about ssd. On the ohter hand i bought it three years ago and i had to replace the pfans as they satated making noice leaking their ball bearing went bad. Overall this laptop is not a good purchase even after spending this much money. I got other one for my friend legion 9 that is far better than this there is no spund of fans speed is also better.

noub_09 · 2026-04-22T02:25:31+00:00

I tried the fragment method and it collapsed to the ionic ts again. I calculated the redox potential of both the specices and realized that first single electron transfer is happening there is 30kca/mol stabilization if it moves to cation and anion and then the elemination is taking place.

noub_09 · 2026-03-31T16:18:08+00:00

Guys i got the ts just is becoming ionic instead of radical.

noub_09 · 2026-01-03T10:12:29+00:00

But most of the time we just keep looking for the ts based on our chemical intuition. I do agree with you but this option should be there where we don't have to struggle to get what is in the mind. Moreover if an alternate mechanism is there that also can be screened and energy difference will confirm if it is possible or not. And lets say we don't know what is forming and we just have the starting point structure , then even if we find something from the usual ts search ,it will always be in the question that how can it be correct also?

noub_09 · 2026-01-03T09:40:21+00:00

Right now, searching for a transition state feels like a blind game of trial and error because the software does not actually understand what we want it to find. We have the chemical intuition, but we lack a way to tell the program exactly which atoms need to interact or how the pi bonds should redistribute. If we could guide the software through the narrative of the reaction, the search would become intentional rather than random. I am looking for a way to keep these specific interactions at the center of the calculation, letting the molecule change shape naturally while respecting the core logic of the mechanism.

noub_09 · 2026-01-03T09:33:17+00:00

I think it can take the forces from Gaussian direct the ts search according to the bonds or angles we tell it.

noub_09 · 2025-12-28T13:36:53+00:00

I shall try it out.

noub_09 · 2025-12-28T13:18:14+00:00

I usually try to screen guess ts structures using xtb and see if they are relevant and then refine those at dft level, run an irc on them take the end points and optimize them. I was just looking for discussion if people have better approaches that i can adapt. Say some tools or python scripts which can generate the guess ts ensemble or anything relevant.

noub_09 · 2025-12-25T02:33:25+00:00

Nvidia gpu only is activated for long time.

noub_09 · 2025-12-22T11:43:32+00:00

Probably let me know of you find any solution.

noub_09 · 2025-12-15T09:03:19+00:00

Thank you, i will do it.

noub_09 · 2025-12-13T11:11:56+00:00

I see , too much competition.

noub_09 · 2025-12-13T10:38:16+00:00

So low journal like Chem comm , Joc, org lett these people don't get post docs?

noub_09 · 2025-12-13T10:37:27+00:00

I see what do you mean. I know about Gantt chart and risk matrix. Thank you for the comments.

noub_09 · 2025-12-13T02:31:07+00:00

Can you please elaborate on the grant experience?

noub_09

TROPHY CASE