Atomistic Computer Simulations: A Practical Guide

Many books explain the theory of atomistic computer simulations; this book teaches you how to run them

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Posts tagged “water”

Testing DFT for bulk water against quantum Monte Carlo calculations

October 30, 2014 . Accuracy .
An exploration of how well DFT models perform against QMC for bulk water
DFT testing water

Water interactions with carbon nanotubes

July 4, 2013 . Techniques .
Looking at comparison between experiment and modelling in the context of water interaction with carbon nanotubes
comparison experiment water nanotubes testing