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Main points: This paper concerns about the basics, as well as the capabilities and limitations of the intermolecular potential calculation. As a novice, I like the basic part better. Because the small molecules cases are easy to cope with, the author cares more about the intermolecular potential calculation...
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The goal of surface scattering simulations is to accurately model how molecules interact with surfaces. This is a daunting challenge because molecule-surface interactions can result in many different processes including: dissociation, scattering, and various excitations. Currently most molecule-surface...
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Quantum Dynamic (QD) is used to study chemical reactions in the gas phase.Current computational and theoretical methods are used to calculate the rate of reactions and to predict the detail of the reactions. Methods: For reactions with high energy barrier such as those involving bond breaking or formation...
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This perspective article in Science Magazine outlines the goals and challenges in attempting to model materials properties from first principles. The article is a concise review of the specialized techniques that are most successful in modeling different types of properties. Reading this article would...