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Browse Dissertations and Theses  Chemistry by Contributor "Makri, Nancy"
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(20160713)Understanding reactivity is a central goal of chemical physics, and investigations in the condensed phase are particularly important for many applications, including biochemical cycles and materials science. However, ...
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(20151202)Diagrammatic manybody methods for computing the energies and other properties of anharmonic vibrations have been developed based on the Dyson equation formalism for the singleparticle vibrational Green's function and ...
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(20171128)Anharmonic vibrational manybody methods are developed for and applied to small molecules and extended systems in a bound potential energy surface (PES). Diagrammatically sizeconsistent and basissetfree vibrational ...
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(20140916)Nuclear quantum effects such as zeropoint energy and hydrogen tunneling play an important role in a wide variety of chemical reactions. Moreover, nonBornOppenheimer effects are important in reactions such as protoncoupled ...
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(20170710)The embeddedfragment scheme known as the binary interaction method (BIM) was extended to enable ab initio secondorder manybody perturbation (MP2) theory simulations of molecular liquids and solids with nonorthogonal ...
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(2008)When a quantum system is inhomogeneous (comprised of two particle types, each one having different size and time scales) it is possible to achieve an optimal mix of accuracy and computational efficiency in the study of its ...
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(20150420)The concept of the chemical bond is essential to our understanding of molecular phenomena. G. N. Lewis laid the groundwork for our understanding of chemical bonds nearly a century ago in his classic 1916 paper in the Journal ...
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(20180417)Solving the nonrelativistic timeindependent electronic Schrödinger equation is in general difficult and requires approximation. For experimental accuracy, wavefunction based methods require a large set of basis functions ...
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(20151202)Quantum mechanical effects play an important role in dynamics of condensed phases. It is also well known that the difficulty of solving the full Schrödinger equation grows exponentially with time. One approach to cope up ...
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(20180710)Exact quantum dynamical simulation of processes in highly coupled condensed phase reactions is extremely challenging. The work reported in this dissertation builds on top of two different approaches. First, we present ...
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(20100514)A textbook example of a pericyclic reaction is the electrocyclic ring opening of cyclobutene. The stereochemical outcome of this reaction can typically be predicted using the WoodwardHoffmann rules, which are based on ...
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(20181001)Protoncoupled electron transfer (PCET) plays an important role in a variety of electrochemical and photoexcited reactions occurring in molecular, material, and biological systems. In this thesis, the role of PCET in ...
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(2005)The forwardbackward semiclassical dynamics (FBSD) approximation provides a rigorous and practically useful methodology for simulating the dynamics of condensed phase systems that exhibit quantum mechanical effects. It is ...
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(2009)A more direct calculation using the pairproduct approximation to the propagator is also discussed. Using singlestep approximations to the propagator, it is shown that realtime correlation functions can be expressed as ...
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(20181204)Chemical dynamics are essentially quantum mechanical processes. A great variety of chemical processes such as electron transfer and energy relaxation occur in condensed phase, reactants and products embedding in a nonreactive ...
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(1999)In the following Feynman path integral technology is used to describe the influence of condensed media on several quantum systems. A comparison of vibrational adiabatic methods and exact path integral formulations is made ...
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(20170613)The properties of semiconductor materials depends on the type, concentration and spatial distribution of the point and extended defects it contains. For ceramic oxide semiconductor materials, the concentration and diffusion ...
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(20150417)One of the goals of modern quantum chemistry is to understand the nature of chemical bonds. By understanding the underlying physical and chemical principles of chemical bonding in various molecules, chemists can make ...
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(20100519)Several theoretical methods for the computation of quantum dynamical quantities are formulated, implemented, and applied, in the overall context of overcoming the exponential scaling property of quantum mechanics. The ...
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(1997)Using the FPF method, we have carried out accurate path integral simulations of the primary charge separation in bacterial photosynthesis. The process is modeled in terms of three coupled electronic states corresponding ...
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Now showing items 120 of 23