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You searched for +publisher:"Rutgers University" +contributor:("Croft, Mark C."). Showing records 1 – 2 of 2 total matches.

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Rutgers University

1. Ruggieri, Charles M., 1987-. Organic molecules on metal and oxide semiconductor substrates: adsorption behavior and electronic energy level alignment.

Degree: PhD, Physics and Astronomy, 2016, Rutgers University

Modern devices such as organic light emitting diodes use organic/oxide and organic/metal interfaces for crucial processes such as charge injection and charge transfer. Understanding fundamental physical processes occurring at these interfaces is essential to improving device performance. The ultimate goal of studying such interfaces is to form a predictive model of interfacial interactions, which has not yet been established. To this end, this thesis focuses on obtaining a better understanding of fundamental physical interactions governing molecular self-assembly and electronic energy level alignment at organic/metal and organic/oxide interfaces. This is accomplished by investigating both the molecular adsorption geometry using scanning tunneling microscopy, as well as the electronic structure at the interface using direct and inverse photoemission spectroscopy, and analyzing the results in the context of first principles electronic structure calculations. First, we study the adsorption geometry of zinc tetraphenylporphyrin (ZnTPP) molecules on three noble metal surfaces: Au(111), Ag(111), and Ag(100). These surfaces were chosen to systematically compare the molecular self-assembly and adsorption behavior on two metals of the same surface symmetry and two surface symmetries of one metal. From this investigation, we improve the understanding of self-assembly at organic/metal interfaces and the relative strengths of competing intermolecular and molecule-substrate interactions that influence molecular adsorption geometry. We then investigate the electronic structure of the ZnTPP/Au(111), Ag(111), and Ag(100) interfaces as examples of weakly-interacting systems. We compare these cases to ZnTPP on TiO2(110), a wide-bandgap oxide semiconductor, and explain the intermolecular and molecule-substrate interactions that determine the electronic energy level alignment at the interface. Finally we study tetracyanoquinodimethane (TCNQ), a strong electron acceptor, on TiO2(110), which exhibits chemical hybridization accompanied by molecular distortion, as well as extreme charge transfer resulting in the development of a space charge layer in the oxide. Thus, we present a broad experimental and theoretical perspective on the study of organic/metal and organic/oxide interfaces, elucidating fundamental physical interactions that govern molecular organization and energy level alignment.

Advisors/Committee Members: Bartynski, Robert A. (chair), Zimmermann, Frank M. (internal member), Croft, Mark C. (internal member), Yuzbashyan, Emil (internal member), Lu, Deyu (outside member).

Subjects/Keywords: Photoelectron spectroscopy; Photoemission

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APA (6th Edition):

Ruggieri, Charles M., 1. (2016). Organic molecules on metal and oxide semiconductor substrates: adsorption behavior and electronic energy level alignment. (Doctoral Dissertation). Rutgers University. Retrieved from https://rucore.libraries.rutgers.edu/rutgers-lib/50144/

Chicago Manual of Style (16th Edition):

Ruggieri, Charles M., 1987-. “Organic molecules on metal and oxide semiconductor substrates: adsorption behavior and electronic energy level alignment.” 2016. Doctoral Dissertation, Rutgers University. Accessed January 23, 2021. https://rucore.libraries.rutgers.edu/rutgers-lib/50144/.

MLA Handbook (7th Edition):

Ruggieri, Charles M., 1987-. “Organic molecules on metal and oxide semiconductor substrates: adsorption behavior and electronic energy level alignment.” 2016. Web. 23 Jan 2021.

Vancouver:

Ruggieri, Charles M. 1. Organic molecules on metal and oxide semiconductor substrates: adsorption behavior and electronic energy level alignment. [Internet] [Doctoral dissertation]. Rutgers University; 2016. [cited 2021 Jan 23]. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/50144/.

Council of Science Editors:

Ruggieri, Charles M. 1. Organic molecules on metal and oxide semiconductor substrates: adsorption behavior and electronic energy level alignment. [Doctoral Dissertation]. Rutgers University; 2016. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/50144/


Rutgers University

2. Dai, Wei. First passage times and relaxation times of unfolded proteins and the funnel model of protein folding.

Degree: PhD, Physics and Astronomy, 2016, Rutgers University

Protein folding has been a challenging puzzle for decades but it is still not fully understood. One important way to gain insights of the mechanism is to study how kinetics in the unfolded state affects protein folding. The answer to this fundamental issue hinges on the time scale to equilibrate the unfolded state and the energy landscape of the unfolded state. We construct Markov state models (MSMs) of several mini-proteins to study the kinetics of their unfolded state ensemble and find that the folding kinetics are two-state even though there are multiple folding pathways with nonuniform barriers, which are the direct consequences of rapid mixing within the unfolded state. Also, we introduce a time integral of a proper correlation function, namely relaxation time, to characterize the time scale of equilibration within the unfolded state. However, the mean first passage times (MFPTs) between different regions of the unfolded state are observed to be orders of magnitude longer than the folding time. This seeming paradox is solved by the derivation of a simple relation that shows the mean first passage time to any state is equal to the relaxation time of that state divided by its equilibrium population. This simple relation explains why MFPTs among unfolded states can be very long but the energy landscape can still be smooth (minimally frustrated). As a matter of fact, when the folding kinetics is two-state, all of the unfolded state relaxation times are faster than the folding time. This result supports the well-established funnel-like energy landscape picture and resolves an apparent contradiction between this model and the recently proposed kinetic hub model of protein folding. Markov state model is a powerful tool but we seek for alternative ways of studying kinetics when MSM does not work very well. For example, diffusion maps of dimensionality reduction and discrete transition-based reweighting analysis method, are very useful in determining a geometrical measure that preserves intrinsic dynamics and in fully utilizing enhanced sampling simulation data.

Advisors/Committee Members: Levy, Ronald M. (chair), Sengupta, Anirvan M. (internal member), Bhanot, Gyan (internal member), Croft, Mark C. (internal member), Tan, Zhiqiang (outside member).

Subjects/Keywords: Protein folding; Markov processes

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Dai, W. (2016). First passage times and relaxation times of unfolded proteins and the funnel model of protein folding. (Doctoral Dissertation). Rutgers University. Retrieved from https://rucore.libraries.rutgers.edu/rutgers-lib/49952/

Chicago Manual of Style (16th Edition):

Dai, Wei. “First passage times and relaxation times of unfolded proteins and the funnel model of protein folding.” 2016. Doctoral Dissertation, Rutgers University. Accessed January 23, 2021. https://rucore.libraries.rutgers.edu/rutgers-lib/49952/.

MLA Handbook (7th Edition):

Dai, Wei. “First passage times and relaxation times of unfolded proteins and the funnel model of protein folding.” 2016. Web. 23 Jan 2021.

Vancouver:

Dai W. First passage times and relaxation times of unfolded proteins and the funnel model of protein folding. [Internet] [Doctoral dissertation]. Rutgers University; 2016. [cited 2021 Jan 23]. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/49952/.

Council of Science Editors:

Dai W. First passage times and relaxation times of unfolded proteins and the funnel model of protein folding. [Doctoral Dissertation]. Rutgers University; 2016. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/49952/

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