Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 8 of 8 for “"Lattice energy"”.
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Embedded-fragment studies of ice, water, and molecular cluster cations
… molecular liquids and solids with nonorthogonal lattice vectors. Three related anomalies of water ice Ih were investigated with BIM-MP2. The negative thermal expansion and pressure-induced amorphization of ice Ih were computationally observed and linked to hydrogen bond-bending acoustic phonons …
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2,4,6-Tris(isopropylamino)-1,3,5-trinitrobenzene : Probing the Impact of Crystal Packing Forces in the Dimorphs and the Cocrystals–Experimental and Theoretical Study
… have been used to calculate: the crystal, the lattice and individual interaction energies in each structure, within the molecular simulation program Discover, using COMPASS force field. A wide range of small molecules were found to be incorporated into crystals of 1.The crystal and molecular …
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Theoretical studies of structural and electronic properties in transition metal oxides
… classical and quantum mechanical formalism of lattice dynamics. The formula based on tight-binding approach for the calculation of K-edge resonant inelastic x-ray scattering (RIXS) spectrum for transition metal oxides is presented first, by extending the previous existing result to include …
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Redox and complexation chemistry in chloride ionic liquids and molten salts
… advanced nuclear technologies and other green energy applications. In particular, molten salts based on the chloride anion have garnered prevalence among innovative molten salt reactors and pyrochemical reprocessing where there is a trove of novel lanthanide and actinide chemistry that must be …
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Towards routine modelling of condensed phases with the accuracy of quantum Diffusion Monte Carlo
… of the zero-temperature electronic potential energy surface (PES), and (ii) a fully anharmonic, quantum statistical treatment of ionic motion. Despite recent advancements addressing these challenges, routine and economically viable modelling of molecular crystals with quantitative agreement to …
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Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters
… self-Hartree and the self exchange correlation energy, has long been identified as a major limitation of practical density functional approximations. We develop and test the performance of different self-interaction corrected functionals in accurately predicting a wide range of properties. This …
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Chemical approaches to the improved performance of nanoelectronic devices
… product of the initial reaction, and the lattice energy of NaCl is not large enough to drive the subsequent substitution reactions. The Lewis basicity of the solvent plays a major role in the thermodynamics: thf can coordinate to the Lewis acidic lanthanide center and negate the energetic …
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Δυναμική χαμηλοδιάστατων τόρων και χάος σε χαμιλτώνια συστήματα πολλών βαθμών ελευθερίας
Η παρούσα εργασία αφορά στη μελέτη Χαμιλτώνιων συστημάτων Ν μη γραμμικών ταλαντωτών, όπως είναι αυτό των Fermi Pasta και Ulam (FPU), με στόχο την βαθύτερη κατανόηση της δυναμικής των σχεδόν-περιοδικών τροχιών και του ρόλου των αντίστοιχων τόρων στο χώρο φάσεων, καθώς αυξάνουμε την ενέργεια Ε και …