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The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few …
In this thesis, Till Cremer investigates the bulk properties of ionic liquids (IL), the IL/vacuum interface and the IL/solid interface. For these studies the author primarily uses …
This book presents the latest theoretical studies giving new predictions and interpretations on the quantum correlation in molecular dynamics induced by ultrashort laser pulses. …
This volume develops multiscale and multiphysics simulation methods to understand nano- and bio-systems by overcoming the limitations of time- and length-scales. Here the key issue …
Bruce Yoder’s thesis outlines his investigation of the dissociative chemisorption of methane (CH4) on a nickel single crystal. In this work Bruce uses a molecular beam and infrared …
This thesis demonstrates how molecular modeling techniques can be used to gain significant insights into numerous applications that are increasingly attracting research interest …
This thesis focuses on the nanomanufacturing of graphene—a newly discovered, two-dimensional material with extraordinary properties—in order to realize its numerous potential …
This thesis presents the latest developments in new catalytic C–C bond formation methods using easily accessible carboxylate salts through catalytic decarboxylation with good atom …
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment …
This book uses experimental and computational methods to rationalize and predict for the first time the relative impact sensitivities of a range of energetic materials. Using …