Matter Modeling
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jheindel
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All Questions Answers
Score Newest
question
25
Benchmark Timings of Machine Learning Potentials vs Molecular Mechanics Force Fields
Sep 1, 2020
question
25
Why do people care about reversibility in molecular dynamics simulations?
Sep 2, 2020
question
22
How exactly does one compute the vibrational density of states from the output of a molecular dynamics simulation?
Sep 15, 2020
question
14
Have experimental electron densities ever been used in a DFT calculation?
Jul 8, 2022
answer
13
General Techniques for Smart Sampling in Matter Machine Learning?
Sep 1, 2020
answer
13
What are the advantages of (semi)-empirical force fields over Machine Learning Potentials?
Mar 2, 2022
question
12
How does one project out the translations and rotations from a Hessian?
Feb 25, 2021
answer
11
Which ensemble to use for a molecular dynamics simulation?
Feb 1, 2021
answer
10
How exactly does one compute the vibrational density of states from the output of a molecular dynamics simulation?
Oct 2, 2020
answer
9
What is the state-of-the-art in current flexible water models?
Oct 2, 2020
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46
Are the lone pairs in water equivalent?
33
What is the exchange interaction?
27
Is it true that all of the physical laws and mathematics needed to describe chemistry are known?
25
Why is the van der Waals coefficient b equal to four times the volume of the particle?
23
Mechanistic Explanation of Circular Dichroism

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