Browsing Nielsen, Steven O. by Title
Now showing items 5-8 of 8
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Nested Sampling of Isobaric Phase Space for the Direct Evaluation of the Isothermal-Isobaric Partition Function of Atomic Systems
Nested Sampling (NS) is a powerful athermal statistical mechanical sampling technique that directly calculates the partition function, and hence gives access to all thermodynamic quantities in absolute terms, including ... -
Supramolecular and Biomacromolecular Enhancement of Metal-Free Magnetic Resonance Imaging Contrast Agents
Many contrast agents for magnetic resonance imaging are based on gadolinium, however side effects limit their use in some patients. Organic radical contrast agents (ORCAs) are potential alternatives, but are reduced rapidly ... -
Towards an Understanding of Structure-Nonlinearity Relationships in Triarylamine-based Push-Pull Electro-Optic Chromophores: The Influence of Substituent and Molecular Conformation on Molecular Hyperpolarizabilities
(Royal Soc Chemistry, 2014-02-17)We calculated the second-order hyperpolarizability (beta) of a series of triarylamine (TAA) based donor-bridge-acceptor (D-π-A) push-pull type nonlinear optical (NLO) chromophores with different electron donor moieties and ... -
Ultrafast Pulsed Laser Induced Nanocrystal Transformation in Colloidal Plasmonic Vesicles
Plasmonic vesicle consists of multiple gold nanocrystals within a polymer coating or around a phospholipid core. As a multifunctional nanostructure, it has unique advantages of assembling small nanoparticles (< 5 nm) for ...