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Articles 146041 - 146070 of 302581

Full-Text Articles in Physical Sciences and Mathematics

Quantum Chemical Studies For The Engineering Of Metal Organic Materials, Hector Javier Rivera Jacquez Jan 2015

Quantum Chemical Studies For The Engineering Of Metal Organic Materials, Hector Javier Rivera Jacquez

Electronic Theses and Dissertations

Metal Organic Materials (MOM) are composed of transition metal ions as connectors and organic ligands as linkers. MOMs have been found to have high porosity, catalytic, and optical properties. Here we study the gas adsorption, color change, and non-linear optical properties of MOMs. These properties can be predicted using theoretical methods, and the results may provide experimentalists with guidance for rational design and engineering of novel MOMs. The theory levels used include semi-empirical quantum mechanical calculations with the PM7 Hamiltonian and, Density Functional Theory (DFT) to predict the geometry and electronic structure of the ground state, and Time Dependent DFT …


Synthesis And Characterization Of New Probes For Use In Fluorescence And X-Ray Ct Bioimaging, Simon Tang Jan 2015

Synthesis And Characterization Of New Probes For Use In Fluorescence And X-Ray Ct Bioimaging, Simon Tang

Electronic Theses and Dissertations

The pursuit of more suitable drugs intended for possible biological applications are a continuously growing topic of research within the scientific community. One of these suitable qualities includes the need for hydrophilicity and or some appropriate delivery system for the drug to enter into biological systems. A system of analyzing and following these compounds would then, however, be necessary to conduct any kind of mechanistic or interaction studies for he said drug within the biological system. Just to name a few, fluorescence and X-ray computed tomography (CT) methods allow for imaging of biological systems but require the need of compounds …


Unavoidable Minors Of Large 4-Connected Bicircular Matroids, Deborah Chun, Tyler Moss, Dan Slilaty, Xiangqian Zhou Jan 2015

Unavoidable Minors Of Large 4-Connected Bicircular Matroids, Deborah Chun, Tyler Moss, Dan Slilaty, Xiangqian Zhou

Mathematics and Statistics Faculty Publications

It is known that any 3-connected matroid that is large enough is certain to contain a minor of a given size belonging to one of a few special classes of matroids. This paper proves a similar unavoidable minor result for large 4-connected bicircular matroids. The main result follows from establishing the list of unavoidable minors of large 4-biconnected graphs, which are the graphs representing the 4-connected bicircular matroids. This paper also gives similar results for internally 4-connected and vertically 4-connected bicircular matroids.


Characterization Of Groundwater Discharge In A Back Barrier Tidal Creek, Matthew L. Carter Jan 2015

Characterization Of Groundwater Discharge In A Back Barrier Tidal Creek, Matthew L. Carter

Electronic Theses and Dissertations

Groundwater discharge in the coastal environment is known to be a complex process. The driving mechanisms of groundwater discharge vary on spatial and temporal scales that can significantly impact coastal water chemistry and play a role in ecological zonation. Evolving combinations of observational and modeling approaches provide a basis to quantify groundwater discharge in a spatial and temporal sense. Here we employ a combination of geochemical (naturally occurring radon isotope) and geophysical (electrical resistivity) techniques to measure groundwater-surface water interactions along a back-barrier tidal creek. In addition to field measurements, a unique non-steady state radon mass balance equation was developed …


Linking Water Quality And Beach Morphodynamics In A Heavily Impacted Tidal Creek In Myrtle Beach, South Carolina, Brittany Lynne Hoffnagle Jan 2015

Linking Water Quality And Beach Morphodynamics In A Heavily Impacted Tidal Creek In Myrtle Beach, South Carolina, Brittany Lynne Hoffnagle

Electronic Theses and Dissertations

The morphological changes of small tidal creeks, driven by coastal processes, can pose risks to infrastructure and engineered coastlines and often rely on dredging to maintain them. These changes along the beachface can negatively affect the health of associated estuaries where open exchange between the ocean and creek basins is vital. This study used Real Time Kinematic-Differential Global Positioning System equipment to survey a small tidal creek in Myrtle Beach, South Carolina that often experiences migration to the south and requires dredging to maintain an open exchange between the ocean and the estuary. In order to understand the relationships between …


Resource Nexus: Water, Energy, Food: Water Forum And Technology Roadmap, Rabi Mohtar, Rudolph A. Rosen Jan 2015

Resource Nexus: Water, Energy, Food: Water Forum And Technology Roadmap, Rabi Mohtar, Rudolph A. Rosen

Water Resources Science and Technology Book and E-Book Publications and Reports

The Texas A&M University System and Area 41 co-hosted with Texas A&M University-San Antonio the Resource Nexus: Water Forum. Centering on the WEF Nexus Initiative of Texas A&M University, the two-day event held November 17-18, 2015, in San Antonio, Texas, focused on expanding the scope of the Water, Energy, Food (WEF) Nexus dialogue. Topics included identifying and responding to local, state, national and global challenges and opportunities relative to water resources in research, education, outreach and policy implementation. Other topics included holistic solutions to water security in Texas, and engaging stakeholders at home and worldwide in dialogues that will lead …


Texas Water Technology Roadmap Forum, Rudolph A. Rosen Jan 2015

Texas Water Technology Roadmap Forum, Rudolph A. Rosen

Water Resources Science and Technology Book and E-Book Publications and Reports

In December 2014 the Texas Water Technology Roadmap Forum set out to define the most pressing water-related technology deficiencies for which there may be applicable intellectual property (IP) or researched solutions. This would serve as an initial “target list” for IP mapping and subsequent application of available, but unused or underused research in a range of water technology areas.Key thought leaders in the water sector from throughout Texas were brought together to help lay that groundwork. A network of 12 Texas university and independent research institutes funded by the National Science Foundation, called RCN-CE3SAR, served as an unbiased independent facilitator …


The Extraordinary Voyage Of Kamome; A Tsunami Boat Comes Home, Lori Dengler, Amya Miller, Amy Uyeki Jan 2015

The Extraordinary Voyage Of Kamome; A Tsunami Boat Comes Home, Lori Dengler, Amya Miller, Amy Uyeki

Trade & Scholarly Monographs

This sweet story, intended for lower elementary grades, is intended to provide a window for discussing earthquakes, tsunamis, marine debris, preparedness and cultural awareness in the classroom and within families.

On April 7, 2013, a little over two years after the magnitude 9 Tohoku-oki Japan earthquake triggered a massive tsunami off the coast of northeastern Japan, a lone boat washed up on the shores of Crescent City, California. The confirmation of the boat as belonging to a high school in Rikuzentakata was first step in an amazing story that has linked two tsunami-vulnerable communities on opposite sides of the Pacific …


Analytic Structure Of The S-Matrix For Singular Quantum Mechanics, Horacio E. Camblong, Luis N. Epele, Huner Fanchiotti, Carlos A. García Canal Jan 2015

Analytic Structure Of The S-Matrix For Singular Quantum Mechanics, Horacio E. Camblong, Luis N. Epele, Huner Fanchiotti, Carlos A. García Canal

Physics and Astronomy

The analytic structure of the S-matrix of singular quantum mechanics is examined within a multichannel framework, with primary focus on its dependence with respect to a parameter (Ω) that determines the boundary conditions. Specifically, a characterization is given in terms of salient mathematical and physical properties governing its behavior. These properties involve unitarity and associated current-conserving Wronskian relations, time-reversal invariance, and Blaschke factorization. The approach leads to an interpretation of effective nonunitary solutions in singular quantum mechanics and their determination from the unitary family.


Optical Memory Bandwidth And Multiplexing Capacity In The Erbium Telecommunication Window, J Dajczgewand, R Ahlefeldt, Thomas Böttger, A Louchet-Chauvet, J Gouët, T Chanelière Jan 2015

Optical Memory Bandwidth And Multiplexing Capacity In The Erbium Telecommunication Window, J Dajczgewand, R Ahlefeldt, Thomas Böttger, A Louchet-Chauvet, J Gouët, T Chanelière

Physics and Astronomy

Westudy the bandwidth and multiplexing capacity of an erbium-doped optical memory for quantum storage purposes.Weconcentrate on the protocol revival of a silenced echo because it has the largest potential multiplexing capacity. Our analysis is applicable to other protocols that involve strong optical excitation.Weshow that the memory performance is limited by instantaneous spectral diffusion and we describe how this effect can be minimized to achieve optimal performance.


Measurements Of Population Densities Of Metastable And Resonant Levels Of Argon Using Laser Induced Fluorescence, Milka Nikolic, J. Newton, C. I. Sukenik, L. Vušković, S. Popović Jan 2015

Measurements Of Population Densities Of Metastable And Resonant Levels Of Argon Using Laser Induced Fluorescence, Milka Nikolic, J. Newton, C. I. Sukenik, L. Vušković, S. Popović

Physics and Astronomy

We present a new approach to measure population densities of Ar I metastable and resonant excited states in low temperature Ar plasmas at pressures higher than 1 Torr. This approach combines the time resolved laser induced fluorescence technique with the kinetic model of Ar. The kinetic model of Ar is based on calculating the population rates of metastable and resonant levels by including contributions from the processes that affect population densities of Ar I excited states. In particular, we included collisional quenching processes between atoms in the ground state and excited states, since we are investigating plasma at higher pressures. …


Peptide Drug Discovery: Innovative Technologies And Transformational Medicines, David J. Diller, Mark Jarosinski, Tomi K. Sawyer, Joseph Audie Jan 2015

Peptide Drug Discovery: Innovative Technologies And Transformational Medicines, David J. Diller, Mark Jarosinski, Tomi K. Sawyer, Joseph Audie

Chemistry & Physics Faculty Publications

Interest in peptide drug discovery is surging. In the past several years,numerous pharmaceutical and biotech companies have committed considerable resources to peptide-based drug discovery. In part,this is being fueled by an increasing recognition that peptide drugs combine many of the virtues of small molecules and proteins, while minimizing several of their drawbacks, and that peptides can potentially expand the druggable space to include intracellular, extracellular and membrane associated protein–protein interactions. Moreover, powerful new in vitro and in silico technologies and breakthroughs in our understanding of natural peptides have emerged that provide peptide chemists with the toolsand insights they need to …


Surveying Environmental Attitudes, Behavior And Knowledge At A Christian Liberal Arts University: Exploring Faith, Stewardship, And The "New Ecological Paradigm", Kathryn R. Rudy Jan 2015

Surveying Environmental Attitudes, Behavior And Knowledge At A Christian Liberal Arts University: Exploring Faith, Stewardship, And The "New Ecological Paradigm", Kathryn R. Rudy

Master of Environmental Science (MES) Theses

A survey of undergraduate students (N=208) at a private, Christian university assessed environmental attitude with the New Ecological Paradigm (NEP), environmental knowledge with the National Environment Education & Training Foundation NEEFT)/Roper Survey, and self-reported environmental behaviors. Some additional survey components explored the relationships of Christian faith and environmental attitudes of students. Sampling occurred among students in a few select classes and via all-campus student email announcements for voluntary and anonymous responses. This survey can serve in program and curriculum development, survey tool development and as a benchmark study for Taylor University.

Students overwhelmingly recognize a relationship between their Christian faith …


The Planet, 2015, Winter, Beth Carlson, Huxley College Of The Environment, Western Washington University Jan 2015

The Planet, 2015, Winter, Beth Carlson, Huxley College Of The Environment, Western Washington University

The Planet

No abstract provided.


What Do Experienced Water Managers Think Of Water Resources Of Our Nation And Its Management Infrastructure?, Faisal Hossain, Jeffrey R. Arnold, Edward Beighley, Casey M. Brown, Steven J. Burian, Ji Chen, Anindita Mitra, Dev Dutta S Niyogi, Roger A. Pielke, Vincent C. Tidwell, Dave Wegner Jan 2015

What Do Experienced Water Managers Think Of Water Resources Of Our Nation And Its Management Infrastructure?, Faisal Hossain, Jeffrey R. Arnold, Edward Beighley, Casey M. Brown, Steven J. Burian, Ji Chen, Anindita Mitra, Dev Dutta S Niyogi, Roger A. Pielke, Vincent C. Tidwell, Dave Wegner

Department of Earth, Atmospheric, and Planetary Sciences Faculty Publications

This article represents the second report by an ASCE Task Committee "Infrastructure Impacts of Landscape-driven Weather Change" under the ASCE Watershed Management Technical Committee and the ASCE Hydroclimate Technical Committee. Herein, the 'infrastructure impacts" are referred to as infrastructure-sensitive changes in weather and climate patterns (extremes and non-extremes) that are modulated, among other factors, by changes in landscape, land use and land cover change. In this first report, the article argued for explicitly considering the well-established feedbacks triggered by infrastructure systems to the land-atmosphere system via landscape change. In this report by the ASCE Task Committee (TC), we present the …


Privacy Preserving Data Mining For Numerical Matrices, Social Networks, And Big Data, Lian Liu Jan 2015

Privacy Preserving Data Mining For Numerical Matrices, Social Networks, And Big Data, Lian Liu

Theses and Dissertations--Computer Science

Motivated by increasing public awareness of possible abuse of confidential information, which is considered as a significant hindrance to the development of e-society, medical and financial markets, a privacy preserving data mining framework is presented so that data owners can carefully process data in order to preserve confidential information and guarantee information functionality within an acceptable boundary.

First, among many privacy-preserving methodologies, as a group of popular techniques for achieving a balance between data utility and information privacy, a class of data perturbation methods add a noise signal, following a statistical distribution, to an original numerical matrix. With the help …


Dynamic Surface Water-Groundwater Exchange In Tidal Freshwater Zones: Insights From The Christina River Basin (Delaware, Usa), Cole T. Musial Jan 2015

Dynamic Surface Water-Groundwater Exchange In Tidal Freshwater Zones: Insights From The Christina River Basin (Delaware, Usa), Cole T. Musial

Theses and Dissertations--Earth and Environmental Sciences

In coastal rivers, tides can propagate for tens to hundreds of kilometers inland beyond the saltwater line. Yet the influence of tides on river-aquifer connectivity and solute transport in tidal freshwater zones (TFZs) is largely unknown. We estimate that along the TFZ of White Clay Creek (Delaware, USA), more than 17% of river water exchanges through hyporheic and riparian storage zones due to tidal pumping alone. Additional hyporheic processes such as flow through bedforms likely contribute even more exchange. The turnover length associated with the tidal pumping process is 39 km, similar to turnover lengths for all hyporheic exchange processes …


The Log-Generalized Lindley-Weibull Distribution With Applications, Broderick O. Oluyede, Fedelis Mutiso, Shujiao Huang Jan 2015

The Log-Generalized Lindley-Weibull Distribution With Applications, Broderick O. Oluyede, Fedelis Mutiso, Shujiao Huang

Department of Mathematical Sciences Faculty Publications

A new distribution called the log generalized Lindley-Weibull (LGLW) distribution for modeling lifetime data is proposed. This model further generalizes the Lindley distribution and allows for hazard rate functions that are monotonically decreasing, monotonically increasing and bathtub shaped. A comprehensive investigation and account of the mathematical and statistical properties including moments, moment generating function, simulation issues and entropy are presented. Estimates of model parameters via the method of maximum likelihood are given. Real data examples are presented to illustrate the usefulness and applicability of this new distribution.


A Family Of Multiple Harmonic Sum And Multiple Zeta Star Value Identities, Erin Linebarger, Jianqiang Zhao Jan 2015

A Family Of Multiple Harmonic Sum And Multiple Zeta Star Value Identities, Erin Linebarger, Jianqiang Zhao

Department of Mathematical Sciences Faculty Publications

In this paper we present a new family of identities for multiple harmonic sums which generalize a recent result of Hessami Pilehrood et al [Trans. Amer. Math. Soc. (to appear)]. We then apply it to obtain a family of identities relating multiple zeta star values to alternating Euler sums. In such a typical identity the entries of the multiple zeta star values consist of blocks of arbitrarily long 2-strings separated by positive integers greater than two while the largest depth of the alternating Euler sums depends only on the number of 2-string blocks but not on their lengths.


Regression Or Significance Tests: What Other Choice Is There?-An Academic Perspective Response, Mc Newman, M Krull Jan 2015

Regression Or Significance Tests: What Other Choice Is There?-An Academic Perspective Response, Mc Newman, M Krull

VIMS Articles

Both the no-observed-effect concentration and its null hypothesis significance testing foundation have drawn steady criticism since their inceptions [1–5]. Many in our field reasonably advocate regression to avoid conventional null hypothesis significance testing shortcomings; however, regression is compromised under commonly encountered conditions (Green,present Perspective’s Challenge). As the debate to favor null hypothesis significance testing or regression methods continues into the 21st century, a sensible strategy might be to take a moment to ask, Are there now other choices? Our goal is to sketch out 1 such choice.


Bioinformatics And Biomedical Engineering, Francisco Ortuño, Ignacio Rojas, Kathryn Dempsey Cooper, Sachin Pawaskar, Hesham Ali Jan 2015

Bioinformatics And Biomedical Engineering, Francisco Ortuño, Ignacio Rojas, Kathryn Dempsey Cooper, Sachin Pawaskar, Hesham Ali

Faculty Books and Monographs

Editors: Francisco Ortuño, Ignacio Rojas

Chapter, Identification of Biologically Significant Elements Using Correlation Networks in High Performance Computing Environments, co-authored by Kathryn Dempsey Cooper, Sachin Pawaskar, and Hesham Ali, UNO faculty members.

The two volume set LNCS 9043 and 9044 constitutes the refereed proceedings of the Third International Conference on Bioinformatics and Biomedical Engineering, IWBBIO 2015, held in Granada, Spain in April 2015. The 134 papers presented were carefully reviewed and selected from 268 submissions. The scope of the conference spans the following areas: bioinformatics for healthcare and diseases, biomedical engineering, biomedical image analysis, biomedical signal analysis, computational genomics, computational …


Introduction To The Modeling And Analysis Of Complex Systems, Hiroki Sayama Jan 2015

Introduction To The Modeling And Analysis Of Complex Systems, Hiroki Sayama

Milne Open Textbooks

Keep up to date on Introduction to Modeling and Analysis of Complex Systems at http://bingweb.binghamton.edu/~sayama/textbook/!

Introduction to the Modeling and Analysis of Complex Systems introduces students to mathematical/computational modeling and analysis developed in the emerging interdisciplinary field of Complex Systems Science. Complex systems are systems made of a large number of microscopic components interacting with each other in nontrivial ways. Many real-world systems can be understood as complex systems, where critically important information resides in the relationships between the parts and not necessarily within the parts themselves. This textbook offers an accessible yet technically-oriented introduction to the modeling and …


Evaluating Success Factors In Implementing E-Maintenance In Maintenance, Repair, And Overhaul (Mro) Organizations, Peter Rocky Toves Jan 2015

Evaluating Success Factors In Implementing E-Maintenance In Maintenance, Repair, And Overhaul (Mro) Organizations, Peter Rocky Toves

Walden Dissertations and Doctoral Studies

Despite more than a decade-long process to transition aircraft maintenance practices from paper-to electronic-based systems, some organizations remain unable to complete this transition. Researchers have indicated that while organizations have invested resources in technology improvements, there remains a limited understanding of the factors that contribute to effectively managing technology-enabled change. The purpose of this case study was to identify and explore socio-technical (ST) factors that inhibit an effective transition from a paper-based system to an electronic-based system for aircraft maintenance. A conceptual model applying theories of change management, technology acceptance, systems thinking, and ST theory informed the research. Thirteen participants …


Exploring Critical Success Factors For Managing Complex Information Technology Projects In Federal Agencies, Kyle Dean Boyles Jan 2015

Exploring Critical Success Factors For Managing Complex Information Technology Projects In Federal Agencies, Kyle Dean Boyles

Walden Dissertations and Doctoral Studies

The problem addressed in this study was the lack of understanding about failures of government leadership in accomplishing complex information technology (IT) projects and the ways such failures can negatively affect organizational performance. The purpose was to query subject matter experts and leaders with the intent to identify methods to reduce complex IT project failure rates in government organizations. This qualitative study drew on the technology acceptance model and the capability maturity model integration framework to evaluate organizations' abilities to manage complex IT projects. The research questions focused on exploring senior managers' experiences, the tacit knowledge of project management methodologies, …


The Role Of Information Technology Organizational Design In Firms' Ability To Innovate, Hassan S. Halimi Jan 2015

The Role Of Information Technology Organizational Design In Firms' Ability To Innovate, Hassan S. Halimi

Walden Dissertations and Doctoral Studies

Information technology (IT) organizations have become an integral part of many firms, with increasing strategic significance. Consequently, investments in IT represent a significant percentage of a firm's expenditure. Despite the investment, the business value of IT has been difficult to quantify, creating uncertainty about a firm's investments in IT innovation. The purpose of this nonexperimental study was to examine relationships between a firm's innovativeness and 3 IT organizational design factors: knowledge creation, dynamic capabilities, and communication structures. The research questions addressed the relationships between a firm's ability to innovate and specific design elements of the IT organization. The study was …


Population Genetic Structure Of Asclepias Tuberosa In Northwest Iowa: A Comparison Within And Between Remnant Prairies And Commercially Available Seed, Jeffrey T. Ploegstra, Brittany De Ruyter, Tony Jelsma Jan 2015

Population Genetic Structure Of Asclepias Tuberosa In Northwest Iowa: A Comparison Within And Between Remnant Prairies And Commercially Available Seed, Jeffrey T. Ploegstra, Brittany De Ruyter, Tony Jelsma

Journal of the Iowa Academy of Science: JIAS

Isolated in scattered remnants, less than 0.1% of Iowa’s original tallgrass prairie remains. The small populations remaining are at risk for reduced genetic diversity, inbreeding depression, and outbreeding depression. In light of these concerns, we used microsatellite analysis to assess the genetic structure of butterfly milkweed (Asclepias tuberosa) populations on prairie remnants in northwest Iowa. We compared remnant populations with a restoration population at Dordt College in Sioux Center, Iowa, and with an Oklahoma seed source. Microsatellites identified for use in common milkweed (Asclepias syriaca) had sufficient polymorphism information content (PIC) across the butterfly milkweed ( …


Developments In Nonparametric Regression Methods With Application To Raman Spectroscopy Analysis, Jing Guo Jan 2015

Developments In Nonparametric Regression Methods With Application To Raman Spectroscopy Analysis, Jing Guo

Theses and Dissertations--Epidemiology and Biostatistics

Raman spectroscopy has been successfully employed in the classification of breast pathologies involving basis spectra for chemical constituents of breast tissue and resulted in high sensitivity (94%) and specificity (96%) (Haka et al, 2005). Motivated by recent developments in nonparametric regression, in this work, we adapt stacking, boosting, and dynamic ensemble learning into a nonparametric regression framework with application to Raman spectroscopy analysis for breast cancer diagnosis. In Chapter 2, we apply compound estimation (Charnigo and Srinivasan, 2011) in Raman spectra analysis to classify normal, benign, and malignant breast tissue. We explore both the spectra profiles and their derivatives to …


Investigation Of Plasmon Resonance Tunneling Through Subwavelength Hole Arrays In Highly Doped Conductive Zno Films, Nima Nader, Shivashankar Vangala, Joseph R. Hendrickson, Kevin D. Leedy, David C. Look, Junpeng Guo, Justin W. Cleary Jan 2015

Investigation Of Plasmon Resonance Tunneling Through Subwavelength Hole Arrays In Highly Doped Conductive Zno Films, Nima Nader, Shivashankar Vangala, Joseph R. Hendrickson, Kevin D. Leedy, David C. Look, Junpeng Guo, Justin W. Cleary

Physics Faculty Publications

Experimental results pertaining to plasmon resonance tunneling through a highly conductive zinc oxide (ZnO) layer with subwavelength hole-arrays is investigated in the mid-infrared regime. Gallium-doped ZnO layers are pulsed-laser deposited on a silicon wafer. The ZnO has metallic optical properties with a bulk plasma frequency of 214 THz, which is equivalent to a free space wavelength of 1.4 μm. Hole arrays with different periods and hole shapes are fabricated via a standard photolithography process. Resonant mode tunneling characteristics are experimentally studied for different incident angles and compared with surface plasmontheoretical calculations and finite-difference time-domain simulations. Transmission peaks, higher than the …


Equity Investigation Of Attitudinal Shifts In Introductory Physics, Adrienne L. Traxler, Eric Brewe Jan 2015

Equity Investigation Of Attitudinal Shifts In Introductory Physics, Adrienne L. Traxler, Eric Brewe

Physics Faculty Publications

We report on seven years of attitudinal data using the Colorado Learning Attitudes about Science Survey from University Modeling Instruction (UMI) sections of introductory physics at Florida International University. University Modeling Instruction is a curricular and pedagogical transformation of introductory university physics that engages students in building and testing conceptual models in an integrated lab and lecture learning environment. This work expands upon previous studies that reported consistently positive attitude shifts in UMI courses; here, we disaggregate the data by gender and ethnicity to look for any disparities in the pattern of favorable shifts. We find that women and students …


Prediction Of Nonradical Au (0)-Containing Precursors In Nanoparticle Growth Processes, Brian M. Barngrover, Timothy J. Manges, Christine M. Aikens Jan 2015

Prediction Of Nonradical Au (0)-Containing Precursors In Nanoparticle Growth Processes, Brian M. Barngrover, Timothy J. Manges, Christine M. Aikens

Faculty Publications

This density functional theory (DFT) investigation examines the formation of nonradical Au(0) species from the reduction of Au(I) species. The Au(I) complexes of interest are AuCl2, AuBr2, AuI2, AuClPH3, and AuCl(H)SCH3(−), which are precursors for gold nanoparticle and cluster formation. Reaction of two of the Au(I) species with a hydride results in ejection of two of the ligands and formation of Au2 with two ligands still attached. AuX2 (where X = Cl, Br, or I) reactions eject two halides and form Au2 …