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- A great introduction to solids and surfaces from a chemistry perspective – THE EVANGELISTA LAB?
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- Topological Quantum Chemistry, the band theory of solids is now complete;
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ISBN 13: 9783540487463
Please enter a valid email address. Walmart Services. Prominent features in the calculated solid-state spectrum were found to arise entirely from the relative motions of molecules in the solid, in excellent agreement with experimental data. This highly-cited study laid the groundwork for future solid-state THz simulations, but also showed the limits of the state-of-the-art in computer hardware for providing researchers a predictive tool in the study of solid-state intermolecular interactions.
Simply put, these calculations could only be performed on small chemical systems because the necessary theoretical accuracy to interpret these spectra could only be achieved after many weeks of dedicated compute time for a single molecular crystal. While machine speeds and new algorithms have incrementally reduced the time needed for researchers to study the behavior of molecular solids by quantum chemical methods, the availability of highly parallelized virtual environments like OrangeGrid have dramatically improved the ability of researchers like the Korter Group to interpret the spectra of laboratory measurements.
Quantum Chemistry of Solids | SpringerLink
The availability of multiple and simultaneous virtual machine instances has greatly expanded the study of molecular systems as well as the study of the theoretical methods themselves. Instead of waiting for a survey of different theoretical methods to be completed in series, these same surveys can now be done in parallel to explore the limits of modern quantum chemical methods and their applications to aspects of chemical behavior not otherwise practical with commodity hardware.
Recently published work by the Korter Group has capitalized on the wealth of data from past methodological surveys to focus greater attention on subtler phenomena within molecular crystals — crystal polymorphism and co-crystal interactions. Terahertz spectroscopy is also an excellent tool for studying the differences in structure and interaction energies among molecules whose crystals contain another bound molecule, or co-crystal.
The combination of THz experiments with simulated spectra and relative energy calculations performed with OrangeGrid have been used to understand the properties of the sweetener D-sorbitol and its differences in behavior upon hydration with the sugar mannitol Journal of Physical Chemistry A.
Zaczek and T. Korter, Cryst. Growth Des. Dierks and T M.
Korter, J. Despite the existence of three geometric muconic acid isomers, little atomically precise information is actually known of their structures. The isolated-molecule spectrum of HMX red is inaccurate in both the number and positions of prominent measured THz peaks black. The solid-state treatment of beta-HMX blue, green fit produced a simulated spectrum accurate enough for assignment of significant observed features.