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Computational Science
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Aesin
  • Member for 13 years
  • Last seen more than a month ago
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Currently a computational chemistry PhD student at UCL.

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Top posts
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16
Where do the laws of quantum mechanics break down in simulations?
Apr 25, 2012
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12
How does one determine the point group of a molecule?
Dec 1, 2011
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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
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6
How is B3LYP implemented in Gaussin 0*, GAMESS-US, Molpro, ... etc?
Dec 1, 2011
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5
What open source tools are available to visualize molecular vibrations?
Dec 15, 2011
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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
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3
Parallel computing programming paradigms/models not based on a master/slave concept?
Mar 15, 2012
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3
Differences between Gaussian and Slater functions on the quality of the results?
Dec 7, 2011
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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?
29
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
Calcium carbonate toxicity
17
How should I go about picking a functional for DFT calculations?