Matter Modeling
B. Kelly
  • Member for 1 year, 8 months
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  • Canada
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BSc. MSc. Chemical Engineering

PhD. Biophysics

Potential energy is over-rated. Free energy or bust.

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25
When and Why does Density Functional Theory (DFT) fail?
May 12 '20
23
What is a good programming language for matter modeling?
May 5 '20
22
Benchmarking data for Ewald summation algorithms
May 4 '20
20
Materials Modeling with Raspberry Pi?
May 29 '20
20
What are some recent developments in density functional theory?
Jun 4 '20
17
What is the cutting edge for open-source Force-Field generation?
Jun 29 '20
16
Is there any software that is optimized specifically for QM/MM?
May 25 '20
15
How much does the initial geometry affect the final geometry in optimization calculations?
May 29 '20
14
What are the parameters that need to be calculated to design the structure of a molecule?
May 30 '20
13
How does one compute the boiling point of a liquid made of a particular molecule?
Aug 27 '20
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8
Define, (actually define) the "stability" and "energy" of a compound
7
How to install a package rdkit from Conda with pip?

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