Browsing Chemistry by Subject "Parahydrogen"
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A Feynman Path Centroid Effective Potential Approach for the Study of Low Temperature Parahydrogen Clusters and Droplets
(University of Waterloo, 2012-08-20)The quantum simulation of large molecular systems is a formidable task. We explore the use of effective potentials based on the Feynman path centroid variable in order to simulate large quantum clusters at a reduced ... -
Quantum effects in molecular systems
(University of Waterloo, 2014-08-18)This thesis presents two different approaches and applications where nuclear dynamics are treated quantum mechanically in order to obtain more accurate theoretical predictions of molecular properties. In our first application, ...