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Coinage Metal–Sulfur Complexes: Stability On Metal(111) Surfaces And In The Gas Phase, Jiyoung Lee, Theresa L. Windus, Patricia A. Thiel, James W. Evans, Da-Jiang Liu 2019 Iowa State University and Ames Laboratory

Coinage Metal–Sulfur Complexes: Stability On Metal(111) Surfaces And In The Gas Phase, Jiyoung Lee, Theresa L. Windus, Patricia A. Thiel, James W. Evans, Da-Jiang Liu

James W. Evans

We provide a comprehensive theoretical assessment at the level of density functional theory (DFT) of the stability of various coinage metal–sulfur complexes, both in the gas phase and also for the complexes adsorbed on the (111) surface of the same coinage metal. Our primary interest lies in the latter where earlier scanning tunneling microscopy (STM) experiments were interpreted to suggest the existence of adsorbed S-decorated metal trimers, sometimes as a component of more complex adlayer structures. Recent STM studies at 5 K directly observed other isolated adsorbed metal–sulfur complexes. For these adsorbed species, we calculate various aspects of ...


Coinage Metal–Sulfur Complexes: Stability On Metal(111) Surfaces And In The Gas Phase, Jiyoung Lee, Theresa L. Windus, Patricia A. Thiel, James W. Evans, Da-Jiang Liu 2019 Iowa State University and Ames Laboratory

Coinage Metal–Sulfur Complexes: Stability On Metal(111) Surfaces And In The Gas Phase, Jiyoung Lee, Theresa L. Windus, Patricia A. Thiel, James W. Evans, Da-Jiang Liu

Patricia A. Thiel

We provide a comprehensive theoretical assessment at the level of density functional theory (DFT) of the stability of various coinage metal–sulfur complexes, both in the gas phase and also for the complexes adsorbed on the (111) surface of the same coinage metal. Our primary interest lies in the latter where earlier scanning tunneling microscopy (STM) experiments were interpreted to suggest the existence of adsorbed S-decorated metal trimers, sometimes as a component of more complex adlayer structures. Recent STM studies at 5 K directly observed other isolated adsorbed metal–sulfur complexes. For these adsorbed species, we calculate various aspects of ...


Coinage Metal–Sulfur Complexes: Stability On Metal(111) Surfaces And In The Gas Phase, Jiyoung Lee, Theresa L. Windus, Patricia A. Thiel, James W. Evans, Da-Jiang Liu 2019 Iowa State University and Ames Laboratory

Coinage Metal–Sulfur Complexes: Stability On Metal(111) Surfaces And In The Gas Phase, Jiyoung Lee, Theresa L. Windus, Patricia A. Thiel, James W. Evans, Da-Jiang Liu

Theresa Windus

We provide a comprehensive theoretical assessment at the level of density functional theory (DFT) of the stability of various coinage metal–sulfur complexes, both in the gas phase and also for the complexes adsorbed on the (111) surface of the same coinage metal. Our primary interest lies in the latter where earlier scanning tunneling microscopy (STM) experiments were interpreted to suggest the existence of adsorbed S-decorated metal trimers, sometimes as a component of more complex adlayer structures. Recent STM studies at 5 K directly observed other isolated adsorbed metal–sulfur complexes. For these adsorbed species, we calculate various aspects of ...


Characteristics Of Sulfur Atoms Adsorbed On Ag(100), Ag(110), And Ag(111) As Probed With Scanning Tunneling Microscopy: Experiment And Theory, Peter M. Spurgeon, Da-Jiang Liu, Holly Walen, Junepyo Oh, Hyun Jin Yang, Yousoo Kim, Patricia A. Thiel 2019 Iowa State University

Characteristics Of Sulfur Atoms Adsorbed On Ag(100), Ag(110), And Ag(111) As Probed With Scanning Tunneling Microscopy: Experiment And Theory, Peter M. Spurgeon, Da-Jiang Liu, Holly Walen, Junepyo Oh, Hyun Jin Yang, Yousoo Kim, Patricia A. Thiel

Patricia A. Thiel

In this paper, we report that S atoms on Ag(100) and Ag(110) exhibit a distinctive range of appearances in scanning tunneling microscopy (STM) images, depending on the sample bias voltage, VS. Progressing from negative to positive VS, the atomic shape can be described as a round protrusion surrounded by a dark halo (sombrero) in which the central protrusion shrinks, leaving only a round depression. This progression resembles that reported previously for S atoms on Cu(100). We test whether DFT can reproduce these shapes and the transition between them, using a modified version of the Lang–Tersoff–Hamann ...


Recycling Aluminum, Steffani Burwitz, Kristin M. Roe, Matthew L. Miller, Madhav P. Nepal, Larry B. Browning, P. Troy White 2019 West Central High School, Humboldt, SD

Recycling Aluminum, Steffani Burwitz, Kristin M. Roe, Matthew L. Miller, Madhav P. Nepal, Larry B. Browning, P. Troy White

Madhav Nepal

Students will investigate and compare the energy cost to produce aluminum products from aluminum ore and recycled aluminum. Students will perform an electrolysis activity to reinforce the idea that recycling metal requires less energy than mining and refining metals from their original source in the earth.


Characteristics Of Sulfur Atoms Adsorbed On Ag(100), Ag(110), And Ag(111) As Probed With Scanning Tunneling Microscopy: Experiment And Theory, Peter M. Spurgeon, Da-Jiang Liu, Holly Walen, Junepyo Oh, Hyun Jin Yang, Yousoo Kim, Patricia A. Thiel 2019 Iowa State University

Characteristics Of Sulfur Atoms Adsorbed On Ag(100), Ag(110), And Ag(111) As Probed With Scanning Tunneling Microscopy: Experiment And Theory, Peter M. Spurgeon, Da-Jiang Liu, Holly Walen, Junepyo Oh, Hyun Jin Yang, Yousoo Kim, Patricia A. Thiel

Chemistry Publications

In this paper, we report that S atoms on Ag(100) and Ag(110) exhibit a distinctive range of appearances in scanning tunneling microscopy (STM) images, depending on the sample bias voltage, VS. Progressing from negative to positive VS, the atomic shape can be described as a round protrusion surrounded by a dark halo (sombrero) in which the central protrusion shrinks, leaving only a round depression. This progression resembles that reported previously for S atoms on Cu(100). We test whether DFT can reproduce these shapes and the transition between them, using a modified version of the Lang–Tersoff–Hamann ...


Preparation And Characterization Of Ruthenium-Gold Raman-Active Catalytic Surfaces, Thang Nguyen 2019 Chapman University

Preparation And Characterization Of Ruthenium-Gold Raman-Active Catalytic Surfaces, Thang Nguyen

Student Scholar Symposium Abstracts and Posters

Heterogeneous reactions at the gas-solid interface play a major role in many important industrial and environmental processes. These reactions typically rely on metal surfaces, to act as a catalyst between gas phase reactants and products. The catalysts lower the transition state barrier in the formation of the products. The mechanisms of reactions on catalysts is often not fully known due to the difficulty of observing the bond breakage and formation between gaseous molecules at the interface. One method in which the catalytic mechanism can be studied is by using Raman Spectroscopy. However, one drawback of this method is the fact ...


Hartree-Fock Implementation For Pedagogical & Research Purposes, Gary Zeri, Jerry LaRue 2019 Chapman University

Hartree-Fock Implementation For Pedagogical & Research Purposes, Gary Zeri, Jerry Larue

Student Scholar Symposium Abstracts and Posters

Often during the process of innovation and scientific advancement, experimentation is the key to increasing the current knowledge of body. Unfortunately, experimentation can often require extended periods of time as well as monetary resources to perform. The use of computational chemistry can increase the rate of scientific advancement by simulating experimental results, allowing researchers to focus on experiments whose computational counterparts show the greatest promise. Students new to the sciences are often not exposed to these methods due to their complexities. The purpose of this project is to implement the Hartree-Fock method, one type of computational chemistry method, whose programming ...


Computational Studies Of Small Molecule Activation In Catylsis And Green Chemistry, Alexa N. Griffith Ms. 2019 University of Tennessee, Knoxville

Computational Studies Of Small Molecule Activation In Catylsis And Green Chemistry, Alexa N. Griffith Ms.

Chancellor’s Honors Program Projects

No abstract provided.


Neurological Disease Detection Using Surface Enhanced Spatially Offset Raman Spectroscopy (Sesors), Taylor D. Payne 2019 University of Tennessee- Knoxville

Neurological Disease Detection Using Surface Enhanced Spatially Offset Raman Spectroscopy (Sesors), Taylor D. Payne

Chancellor’s Honors Program Projects

No abstract provided.


Spatial Encoding With Single-Sided Nmr, Madeline Brass 2019 College of William and Mary

Spatial Encoding With Single-Sided Nmr, Madeline Brass

Undergraduate Honors Theses

Single-sided NMR is an important non-invasive, non-destructive technique used to characterize molecules. Specifically, single-sided NMR has applications in biomedicine, elastomers, solid polymers, moisture in porous media, and cultural heritage. Single-sided magnets can be used to analyze T2 relaxation to gauge the relative motion of molecules in the sample. However, the are few methods to characterize heterogeneous samples with single-sided NMR. Most experiments take one set of data for the entire sample regardless if the sample is heterogeneous or homogeneous. New methods to spatially encode with single-sided NMR were explore and characterized based on their advantages and disadvantages. These methods include ...


Characterizing Flame-Resistant Polymers Using Single-Sided Nmr, Anna Tsutsui 2019 College of William and Mary

Characterizing Flame-Resistant Polymers Using Single-Sided Nmr, Anna Tsutsui

Undergraduate Honors Theses

Many commonly used polymers are inherently flammable. Manufacturers have been able to make polymers more flame-resistant by incorporating additives in polymer matrices. Current testing methods of these materials are destructive. As a result, there is a lack of data that can characterize the long-term effects of thermal exposure on these materials. This study presents single-sided NMR as an alternative technique to characterize the physical properties of these materials before and after thermal exposure. From single-sided NMR, this study finds that it is possible to characterize the molecular behavior of flame-resistant polymers and that additives cause no significant physical change to ...


Coinage Metal–Sulfur Complexes: Stability On Metal(111) Surfaces And In The Gas Phase, Jiyoung Lee, Theresa L. Windus, Patricia A. Thiel, James W. Evans, Da-Jiang Liu 2019 Iowa State University and Ames Laboratory

Coinage Metal–Sulfur Complexes: Stability On Metal(111) Surfaces And In The Gas Phase, Jiyoung Lee, Theresa L. Windus, Patricia A. Thiel, James W. Evans, Da-Jiang Liu

Chemistry Publications

We provide a comprehensive theoretical assessment at the level of density functional theory (DFT) of the stability of various coinage metal–sulfur complexes, both in the gas phase and also for the complexes adsorbed on the (111) surface of the same coinage metal. Our primary interest lies in the latter where earlier scanning tunneling microscopy (STM) experiments were interpreted to suggest the existence of adsorbed S-decorated metal trimers, sometimes as a component of more complex adlayer structures. Recent STM studies at 5 K directly observed other isolated adsorbed metal–sulfur complexes. For these adsorbed species, we calculate various aspects of ...


Heavy-Atom Tunneling In The Planar Bond Shifting Of [16]Annulene, Philip Lampkin, Jon Shezaf 2019 The University of San Francisco

Heavy-Atom Tunneling In The Planar Bond Shifting Of [16]Annulene, Philip Lampkin, Jon Shezaf

Creative Activity and Research Day - CARD

Mid-sized annulenes are known to undergo rapid π-bond shifting. Given that heavy­atom tunneling plays a role in planar bond shifting of cyclobutadiene, we computationally explored the contribution of heavy­ atom tunneling to the planar bond shifting in the major (CTCTCTCT) and minor (CTCTTCTT) isomers of [16]annulene. (U)M06-2X/cc-pVDZ calculations yield bond-shifting barriers of ca. 10 kcal/mol. The results also reveal extremely narrow barrier widths, suggesting a high probability of tunneling for these bond-shifting reactions. Rate constants were calculated using canonical variational transition state theory (CVT) as well as with small curvature tunneling (SCT) contributions, via direct ...


Photoelectrochemical Oxidative Homocoupling Of 1-(2-Thienyl)Pyrene, Austin Dobrecevich 2019 Carroll College

Photoelectrochemical Oxidative Homocoupling Of 1-(2-Thienyl)Pyrene, Austin Dobrecevich

Carroll College Student Undergraduate Research Festival

In this project the goal is to begin research on a more sustainable form of energy. The sun’s energy is harnessed in many different ways, and we are trying to use this energy to synthesize a storable fuel. Using the sun’s energy, we can make a monomer dimerize, then this product can be collected, and is stable. This dimer can then be reacted to produce the monomer, and the reaction energy can be harnessed. Then the reaction scheme can begin again. This reaction is all done with a transparent semiconductor, a fluid containing the monomer, and light. The ...


Site Specific Photoinitiated Release Of Bromothymol Blue, Alexander Hoffman, Taryn Stewart, Keaton Brady, Samantha Mundel 2019 Carroll College

Site Specific Photoinitiated Release Of Bromothymol Blue, Alexander Hoffman, Taryn Stewart, Keaton Brady, Samantha Mundel

Carroll College Student Undergraduate Research Festival

Delivery of pharmaceutical drugs to specific sites of the body would be beneficial for the treatment of cancer and other major ailments which affect singular areas of the body. There are promising possibilities being studied to determine their efficacy. Here is presented the investigation of the photoinitiated release of an indicator, acting as a drug, from a vesicle into an environment containing a reactant. In this experiment, spiropyran was integrated into Dipalmitoylphosphatitylcholine (DMPC) and 1’,3’,3’-Trimethylspiro[chromene-2,2’-indoline] (spiropyran) are the components of the carrier vesicles that surround bromothymol blue (BTB) in the sodium bicarbonate solution. Spiropyran ...


Investigating The Rotary Mechanism Of Atp Synthase Using Molecular Dynamics Simulations, Angela Marcela Murcia Rios 2019 The University of Western Ontario

Investigating The Rotary Mechanism Of Atp Synthase Using Molecular Dynamics Simulations, Angela Marcela Murcia Rios

Electronic Thesis and Dissertation Repository

F1-ATPase is a motor protein that can use ATP hydrolysis to drive rotation of the central subunit. The γ C-terminal helix constitutes of the rotor tip that is seated in an apical bearing formed by the α3β3 head. It remains uncertain to what extent the γ conformation during rotation differs from that seen in rigid crystal structures. Existing models assume that the entire γ subunit participates in every rotation. Here we develop a molecular dynamics (MD) strategy to model the off-axis forces acting on γ in F1-ATPase. MD runs showed stalling of the ...


Computational Studies Of Alkanol Reaction Pathways On A Srtio3 Perovskite Surface, Kyle R. Mason 2019 University of Tennessee, Knoxville

Computational Studies Of Alkanol Reaction Pathways On A Srtio3 Perovskite Surface, Kyle R. Mason

EURēCA: Exhibition of Undergraduate Research and Creative Achievement

No abstract provided.


Quantitative Analysis Of Iron In Beer Using Cloud Point Extraction, Joshua Rempfer 2019 University of Lynchburg

Quantitative Analysis Of Iron In Beer Using Cloud Point Extraction, Joshua Rempfer

Student Scholar Showcase

Determination of Iron concentration in Apocalypse Ale beer using a preconcentration method coupled with UV-Vis spectroscopy. Samples will be cross checked with MP-AES to ensure precise and accurate results.


Ligand-Protein Binding Of Cantharidin And Norcantharidin On Hsf1: A Docking Study, Daniel Coyle 2019 La Salle University

Ligand-Protein Binding Of Cantharidin And Norcantharidin On Hsf1: A Docking Study, Daniel Coyle

HON499 projects

Previous research provides experimental evidence that cantharidin acts as an inhibitor of HSF1 in cancer cells whereas the similar norcantharidin exhibits no inhibitory activity on HSF1. This computational study utilized Autodock to suggest both binding site(s) and binding energies of cantharidin and norcantharidin on HSF1. This study found cantharidin to consistently bind stronger than norcantharidin in the same area on HSF1 when assuming a rigid protein structure.


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