Now showing items 1-6 of 6
All-Electron Ground-State and Time-Dependent Density Functional Theory: Fast Algorithms and Better Approximations
(2019)
Density functional theory (DFT), in its ground-state as well as time-dependent variant, have enjoyed incredible success in predicting a range of physical, chemical and materials properties. Although a formally exact theory, ...
Development and Application of Numerical Methods in Biomolecular Solvation
(2021)
This work addresses the development of fast summation methods for long range particle interactions and their application to problems in biomolecular solvation, which describes the interaction of proteins or other biomolecules ...
Symmetry and Reformulation: On Intellectual Progress in Science and Mathematics
(2022)
Science and mathematics continually change in their tools, methods, and concepts. Many of these changes are not just modifications but progress---steps to be admired. But what constitutes progress? This dissertation addresses ...
Theoretical and Experimental Study of Fuel Injector Tip Wetting as a Source of Particulate Emissions in Gasoline Direct-Injection Engines
(2019)
Gasoline fuel film deposited on the tip of a fuel injector, i.e. injector tip wetting, has been identified as a significant source of particulate emissions at some operating conditions of gasoline direct-injection engines. ...
Hsp70 chaperone Proteins and their Interactions with Various Drugs as Studied by Nuclear Magnetic Resonance.
(2011)
Chaperone proteins and their cochaperones are perhaps one of the most intriguing systems for investigation. Ubiquitous in nature, they can be found in every organism and that perhaps is the reason that their sequence shows ...
Cartesian Treecode Algorithms for Electrostatic Interactions in Molecular Dynamics Simulations.
(2010)
This thesis is concerned with algorithms for evaluating the Coulomb potential en- ergy and forces due to interacting charged particles in molecular dynamics (MD) sim- ulations. We consider Cartesian treecode algorithms ...