Computational Science
Aesin's user avatar
Aesin's user avatar
Aesin's user avatar
Aesin
  • Member for 11 years, 6 months
  • Last seen more than 1 year ago
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About

Currently a computational chemistry PhD student at UCL.

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Top posts
All Questions Answers
Score Newest
answer
16
Where do the laws of quantum mechanics break down in simulations?
Apr 25, 2012
answer
12
How does one determine the point group of a molecule?
Dec 1, 2011
answer
11
How to choose a basis set for ab-initio evaluations ?
Nov 29, 2011
answer
6
Parsing protein structure data in C
Nov 29, 2011
answer
6
How is B3LYP implemented in Gaussin 0*, GAMESS-US, Molpro, ... etc?
Dec 1, 2011
answer
5
What open source tools are available to visualize molecular vibrations?
Dec 15, 2011
answer
4
How do I make sure that the results of my simulations and the results in my paper are always in sync?
Jun 21, 2012
answer
3
Parallel computing programming paradigms/models not based on a master/slave concept?
Mar 15, 2012
answer
3
Differences between Gaussian and Slater functions on the quality of the results?
Dec 7, 2011
answer
2
Pauli repulsion contribution in electronic structure computations
Dec 5, 2011
Top network posts
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36
Why do the names of most chemical elements end with -um or -ium?
27
Why do elements in columns 6 and 11 assume 'abnormal' electron configurations?
18
Why are equations of state for a non-ideal gas so elusive?
17
What does the "D" group represent on a chiral center?
17
How should I go about picking a functional for DFT calculations?

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