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Showing 1 to 8 of 8 for “"functional calculation"”.
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Molecular modeling of sigma 1 and sigma 2 receptor ligands: pharmacophore development and comparison using discotech and bioactivity prediction comparison of ab initio and density functional comfa studies for spiro and other receptor ligands
… in SPARTAN '14 using ab initio and density functional calculation methods H F/6-31 G* and B3LY P/6-31 G* prior to model development. These calculations determine the geometry optimization and electrostatic charges for each molecule. CoM FA studies, utilizing SY BY L-X 2. 1, are performed for …
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Experimental and ab initio investigations into the fundamentals of corrosion, in the context of supercritical water oxidation systems
… corrosion initiation, a density-functional calculation of Cr20 3 was performed and validated against experimental data. The (0001) surface of a-Cr20 3 was computed and found to experience strong relaxations in the terminal oxygens. The surface was found to be susceptible to attack …
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Development of Boronic Acid-Based Spectroscopic Sensors for Saccharides
Boronic acid functional group is used widely as a recognition moiety for the development of sensors for saccharides, due to its unique strong and reversible interaction with diols. The fluorescence and/or UV spectroscopic method are the easiest and most common methods to signal the binding event of …
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Blood Vessel Segmentation and shape analysis for quantification of Coronary Artery Stenosis in CT Angiography
… intensity statistics are utilised in the energy functional calculation, which allows for dealing with non-uniform brightness conditions, while evolving the contour towards to the desired boundaries without being trapped in local minima. To suppress kissing vessel artifacts, a slice-by-slice …
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Kinetics of HO2 abstraction of H atoms from hydrocarbons and thermochemical properties of urethane monomers and radicals
… are determined at the B3LYP/6-3111G(d,p) density functional level. The S _{298} and C_p(T) values (300<=T/K<=1500) from vibrational, translational, and external rotational contributions are calculated using statistical mechanics based on the vibrational frequencies and structures obtained from the …
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Structural, Electronic and Switching Properties of Metalloporphyrin Molecules on Metal Surfaces
… their interaction with Au tips and chlorine (Cl) functionalized tips, respectively. Simultaneously force and (differential) conductance measurements show that the short range repulsive force between a Au tip and a FeOEP-Cl molecule pushes the Fe center toward the Au surface and enhances the …
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Atomic structures and properties of oxide interfaces
… models, yet they are essential input for any calculations. Here, this problem is tackled by ab initio random structure searching (AIRSS), or more broadly speaking, random structure searching (RSS). The initial work studies the interfaces in vertically aligned nanocomposites (VANs) that consist …
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Pásový dopravník přestavitelný - stanice pohonu
Cílem předkládané bakalářské práce bylo navrhnout stanici pohonu přestavitelného pásového dopravníku určeného pro dopravu hnědého uhlí. Na základě požadovaných parametrů pásového dopravníku byl proveden funkční výpočet, byly definovány technické parametry stanice pohonu a navrženo její konstrukční …