Browsing Faculty of Arts and Sciences by FAS Department "Chemical Physics"
Now showing items 1-19 of 19
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Ab Initio Molecular Vibrations Enable Reliable Exciton Dynamics Simulations
(2017-12-21)In 2007, Engel’s proposal of long-lived coherence in photosynthesis precipitated substantial efforts to understand the role of quantum effects in biology. While much progress has been made in the last decade, the timescale, ... -
Algorithms Bridging Quantum Computation and Chemistry
(2015-05-13)The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the ... -
Compressed Sensing for Chemistry
(2016-05-05)Many chemical applications, from spectroscopy to quantum chemistry, involve measuring or computing a large amount of data, and then compressing this data to retain the most chemically-relevant information. In contrast, ... -
Correlation of Catalytic Activity to Material Structure and Surface Composition for Sustainable Catalysis
(2018-05-11)This thesis investigates the relation between the catalytic activity and catalyst material to develop a predictive framework for the rational design of catalytic systems. More specifically, catalyst morphology, surface ... -
Data-driven strategies for next-generation scientific discovery in clean energy research
(2020-05-14)The transition to a low-carbon economy requires fundamental advances in clean energy technologies. Functional materials are critical to designing more efficient devices for energy generation, storage, and transmission. ... -
Drop-Based Microfluidics for Biological Applications
(2015-05-17)Drop-based microfluidic technology has been attracting great attention since the prevalence of soft-lithography techniques in poly-dimethylsiloxane (PDMS) microfluidic device fabrication a decade ago. The miniaturized ... -
Electronic Spectroscopy Outside of the Condon Approximation
(2017-09-07)Biological and artificial light-harvesting systems as well as ion-trap quantum computing all have physics which are highly dependent on electron-nuclear interactions, so it is important to be precise in how we treat these ... -
Escaping From an Ultracold Inferno: Classical and Semiclassical Mechanics Near Threshold
(2019-11-26)Ultracold chemistry, the science of chemical reactions below one milliKelvin, has the potential to expedite technologies from controlled reactions to quantum computation. Experimental investigation of the ultracold KRb ... -
Insights into reactivity and defect properties of semiconductor surfaces from first-principles computations
(2016-07-14)We use first-principles computations based on Ehrenfest dynamics and density functional theory to study water and methanol photo-oxidation on a model photo-catalytic material – the (110) surface of rutile titanium dioxide. ... -
Mechanisms of Bacterial Envelope Stress From Within and Without
(2017-01-25)The bacterial cell envelope is the frontline protective barrier between the cell and the environment. It is a complex multilayered structure essential for maintaining cellular integrity and plays a crucial defensive role ... -
Mechanistic Studies of the Microtubule-Based Motors Dynein and Kinesin-8
(2015-05-20)The precise delivery and organization of intracellular factors in space and time relies on a set of molecules that move along and regulate the dynamics of cytoskeletal filaments. The two families of microtubule-based ... -
Nanoscale Fiber Tip Probe for Biomedical and Intracellular Sensing
(2016-05-12)Fluorescent-labeling imaging techniques have been widely used in live cell studies; however, the labeling processes can be laborious and challenging for non-transfectable cells and clinical cells, and labels can interfere ... -
Neuronal Membrane-Associated Periodic Skeleton Imaging Using Stochastic Optical Reconstruction Microscopy
(2019-05-13)Using Stochastic optical reconstruction microscopy (STORM), researchers have found that actin, spectrin, and adducin form a membrane-associated periodic skeleton (MPS) in the axons of mammalian neurons. In the neuronal ... -
Novel Applications of Buffer-Gas Cooling to Cold Atoms, Diatomic Molecules, and Large Molecules
(2016-01-27)Cold gases of atoms and molecules provide a system for the exploration of a diverse set of physical phenomena. For example, cold gasses of magnetically and electrically polar atoms and molecules are ideal systems for quantum ... -
Semiclassical Time Propagation and the Raman Spectrum of Periodic Systems
(2016-05-20)The first half of this thesis introduces the time-dependent W.K.B. approximation of quantum mechanics from basic principles in classical and quantum mechanics. After discussing the van Vleck-Morette-Gutzwiller propagator, ... -
Theoretical Design of Robust Quantum Processes: Exciton Transfer and Quantum Computation
(2017-11-28)This dissertation is split into two broad topics: the study of exciton transfer in a variety of organic systems, and the classical numerical simulation of quantum algorithms for chemistry. In both parts, the effects of ... -
Towards Realistic Correlated Electronic Dynamics: New Developments in the Modeling of Harmonic Bath Models and Many Body Dispersion Interactions
(2017-02-10)In this work we develop and characterize tools to compute realistic environmental models and accurate molecular structures, with the ultimate goal of enabling accurate correlated electronic dynamics. The procedure to compute ... -
Towards Viable Quantum Computation for Chemistry
(2015-05-04)Since its introduction one decade ago, the quantum algorithm for chemistry has been among the most anticipated applications of quantum computers. However, as the age of industrial quantum technology dawns, so has the ... -
Volcanic Perturbations of Stratospheric Ozone in Contemporary and Future Atmospheres
(2018-05-01)Volcanic eruption columns possess the potential to transport great quantities of reactive gases to the stratosphere where they might subsequently interact with ozone. While explosive volcanic eruptions currently increase ...