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Chemistry
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HCSthe2nd's user avatar
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HCSthe2nd
  • Member for 9 years, 5 months
  • Last seen more than a week ago
  • Rio de Janeiro, Brazil
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PhD student in Inorganic Chemistry - UFRRJ

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Top posts
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question
20
How to evaluate the heat of formation with computational chemistry?
Sep 8, 2015
question
12
Better functionals to work with transition metals
Aug 31, 2015
question
12
Can PBE (and LDA) actually be a better choice sometimes?
Nov 23, 2015
question
11
Grasping the concept of Electronic Spin, Effective Spin and Fictitious Spin
Aug 11, 2020
question
7
Changing the level of theory for organometallic compounds
May 27, 2021
question
6
Is there a reliable way to determine if a chemical system is more suited to be calculated using a multireference method instead of DFT?
Jan 25, 2018
question
5
Coupling constant (Jab) - Why more unpaired electrons means a smaller coupling?
Jun 11, 2016
question
4
Why wasn't Lu Jeu Sham awarded the 1998 Nobel Prize with Walter Kohn? [closed]
Aug 18, 2021
question
4
How can Spin-Orbit-Coupling allow interactions between states with different multiplicities?
Nov 11, 2021
question
2
Magnetic couplings using DFT in a spin frustrated system
Oct 13, 2018
Top network posts
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10
Why does the S squared value have no meaning in Density Functional Theory?
7
Simulating autoionization of small molecules using DFT or AIMD
6
Why is VS Code + Anaconda so slow on Windows
6
Borrow computational power from machines around me
5
Is Mathematica a good choice for a scientific project with Machine Learning?