Open Access. Powered by Scholars. Published by Universities.®

Physical Chemistry Commons

Open Access. Powered by Scholars. Published by Universities.®

2,757 Full-Text Articles 4,181 Authors 521,999 Downloads 121 Institutions

All Articles in Physical Chemistry

Faceted Search

2,757 full-text articles. Page 2 of 68.

Crystal Structure Of Zymonic Acid And A Redetermination Of Its Precursor, Pyruvic Acid, Dominik Heger, Alexis J. Eugene, Sean R. Parkin, Marcelo I. Guzman 2019 University of Kentucky

Crystal Structure Of Zymonic Acid And A Redetermination Of Its Precursor, Pyruvic Acid, Dominik Heger, Alexis J. Eugene, Sean R. Parkin, Marcelo I. Guzman

Chemistry Faculty Publications

The structure of zymonic acid (systematic name: 4-hy­droxy-2-methyl-5-oxo-2,5-di­hydro­furan-2-carb­oxy­lic acid), C6H6O5, which had previously eluded crystallographic determination, is presented here for the first time. It forms by intra­molecular condensation of parapyruvic acid, which is the product of aldol condensation of pyruvic acid. A redetermination of the crystal structure of pyruvic acid (systematic name: 2-oxo­propanoic acid), C3H4O3, at low temperature (90 K) and with increased precision, is also presented [for the previous structure, see: Harata et al. (1977). Acta Cryst. B33, 210–212 ...


Monolayer Triphosphates Mp3 (M = Sn, Ge) With Excellent Basal Catalytic Activity For Hydrogen Evolution Reaction, Hong-Hui Wu, He Huang, Jie Zhong, Song Yu, Qiaobao Zhang, Xiao Cheng Zeng 2019 University of Nebraska - Lincoln

Monolayer Triphosphates Mp3 (M = Sn, Ge) With Excellent Basal Catalytic Activity For Hydrogen Evolution Reaction, Hong-Hui Wu, He Huang, Jie Zhong, Song Yu, Qiaobao Zhang, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Atomically thin two-dimensional (2D) materials have received intense research interest due to their novel properties and promising applications in nanodevices. By using density functional theory (DFT) calculations, we investigate catalytic activities of several newly predicted two-dimensional (2D) triphosphides GeP3, SnP3 and InP3 monolayers for hydrogen evolution reaction (HER). The calculation results show that GeP3 and SnP3 monolayers are active catalysts for HER with suitable free energy of hydrogen adsorption in the basal plane. In particular, the Gibbs free energy of hydrogen adsorption (ΔGH*) of GeP3 is 0.024 eV, a value even more ...


The Investigation Of Methylidyne Radical (Ch) Reactions With Furan, 2-Methylfuran, And 2,5-Dimethlyfuran And The Photoionization And Photodissociation Of Valeric Acid, Erica Carrasco 2019 The University of San Francisco

The Investigation Of Methylidyne Radical (Ch) Reactions With Furan, 2-Methylfuran, And 2,5-Dimethlyfuran And The Photoionization And Photodissociation Of Valeric Acid, Erica Carrasco

Master's Theses

This thesis presents the combustion study of three furanic compounds using synchrotron radiation coupled with multiplexed photoionization mass spectrometry at 298 K. The experiments were performed at the Chemical Dynamics Beamline 9.0.2 at the Advanced Light Source of the Lawrence Berkeley National Laboratory. The reactions of the three furanic compounds with methylidyne (CH) radicals were analyzed based on their photoionization spectra and kinetic profiles.

Additionally, the unimolecular dissociation of valeric acid was also studied and presented in this work using the double imaging photoelectron photoion spectrometry (i2PEPICO) coupled with synchrotron radiation from the VUV beamline. The experiments were ...


Synchrotron Photoionization Study Of 2,5-Dimethylfuran Oxidation Initiated By O(3p) Atoms, And Computational Studies Of Superalkali Species: Li3f2, Heejune Park 2019 The University of San Francisco

Synchrotron Photoionization Study Of 2,5-Dimethylfuran Oxidation Initiated By O(3p) Atoms, And Computational Studies Of Superalkali Species: Li3f2, Heejune Park

Master's Theses

This thesis presents the experimental study of a 2,5-dimethylfuran oxidation reaction initiated by atomic oxygen (O(3P)) and the theoretical investigation of superalkalis properties. The experiments were performed at the Chemical Dynamics Beamline 9.0.2 of the Advanced Light Source (ALS) located at the Lawrence Berkeley National Laboratory in Berkeley, CA. The first chapter discusses world energy consumption and progress towards new sustainable energy sources, mainly focusing on biofuels, along with a basic description of combustion. A description of the superalkalis and a brief history of synchrotron radiation are also presented in Chapter 1. Chapter 2 describes ...


Dft Study On The Binding Of Selected Metal Ions With Phenylalanine Dipeptide, Ebtehal Alghamdi 2019 Atlanta University Center

Dft Study On The Binding Of Selected Metal Ions With Phenylalanine Dipeptide, Ebtehal Alghamdi

Electronic Theses & Dissertations Collection for Atlanta University & Clark Atlanta University

In this study, M06-2X/6-311+G(2d,2p) level calculations were performed to examine the binding energies and vibrational frequencies of different conformers of phenylalanine dipeptide interacting with metal ions (Na+, K+, Mg2+ and Ca2+). Four conformers were selected from the list of 20 most stable structures. The main goal was to understand the influence of conformers on the binding affinity of metal ions with different conformers of phenylalanine dipeptide. In agreement with experimental results, interactions of metal ions with two aromatic rings along with lone pair electrons of oxygen produced high stability. Binding energy was lowest for ...


A Theoretical Study Of The Electronic Structures Of Tetrahedral Boron-Halogen Complexes, Sahar Alshahrani 2019 Atlanta University Center

A Theoretical Study Of The Electronic Structures Of Tetrahedral Boron-Halogen Complexes, Sahar Alshahrani

Electronic Theses & Dissertations Collection for Atlanta University & Clark Atlanta University

This study addresses the structure and the bonding in the family of tetrahedral boranes. The specific molecules studied are the series B4X4 (X=H, F, Br, Cl, I), the series B4BrCl3, B4Br2Cl2, and B4Br3Cl and tetra-tert-butyl-tetraborane, t-Bu4B4. The research presented herein employs the Hartree-Fock Self Consistent Field (HFSCF), the Moller-Plesset second-order perturbation theory (MP2), and the Density Function Theory (DFT). A variety of basis sets was employed. Our calculations are the first theoretical studies of B4Br4, B4I ...


Defect Chemistry And Ion Intercalation During The Growth And Solid-State Transformation Of Metal Halide Nanocrystals, Bo Yin 2019 Washington University in St. Louis

Defect Chemistry And Ion Intercalation During The Growth And Solid-State Transformation Of Metal Halide Nanocrystals, Bo Yin

Engineering and Applied Science Theses & Dissertations

Abstract of the Dissertation

Defect Chemistry and Ion Intercalation During the Growth and Solid-State Transformation of Metal Halide Nanocrystals

Semiconductor metal halides as light-sensitive materials have applications in multiple areas, such as photographic film, antibacterial agents and photocatalysts. One focus of this dissertation is to achieve novel morphologies of ternary silver bromoiodide (AgBr1-xIx, 0

For the silver halide system, we demonstrate that the anion composition of AgBr1-xIx nanocrystals determines their shape through the introduction of twin defects as the nanocrystals are made more iodide-rich. AgBr1-xIx nanocrystals grow as single-phase, solid solutions with the rock salt crystal structure for anions compositions ...


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.


Optical Memory Behavior, Metallophilic Luminescence, And Chemical Sensing Ability Of Inorganic And Organometallic Complexes: Development Of Optoelectronic Materials, Aaron D. Nicholas 2019 University of Maine

Optical Memory Behavior, Metallophilic Luminescence, And Chemical Sensing Ability Of Inorganic And Organometallic Complexes: Development Of Optoelectronic Materials, Aaron D. Nicholas

Electronic Theses and Dissertations

This dissertation is divided into three sections: (1) optical memory, (2) metallophilic-based luminescence, and (3) chemical sensors. (1) Optical memory behavior of d10metal Cu(I) thiocyanate salts are investigated to explore their potential use in the development of digital data storage devices. From this study we have discovered a new class of CuSCN(3-BrPy)2optical memory material which undergo a reduction in emission intensity upon laser irradiation. This loss of emission intensity can be reversed simply by heating the sample to room temperature. The mechanism by which this emission loss occurs has been studied, revealing a migrating ...


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 ...


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.


Spatial Encoding With Single-Sided Nmr, Madeline Brass 2019 William & 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 ...


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.


Characterizing Flame-Resistant Polymers Using Single-Sided Nmr, Anna Tsutsui 2019 William & 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 ...


Experimental And Computational Study On Magnetic Nanowires Of Layered Titanates, Caleb Layne Heath 2019 University of Arkansas, Fayetteville

Experimental And Computational Study On Magnetic Nanowires Of Layered Titanates, Caleb Layne Heath

Theses and Dissertations

The intricate nanostructures of layered titanates are unique among nanomaterials due to their easy and inexpensive syntheses. These nanomaterials have been proven valuable for use in industries as varied as energy, water treatment, and healthcare, and can be produced at industrial scales using already existent equipment. They have complex morphology, and surface structure well suited to chemical modification and doping. However, there is a longstanding debate on their lattice structure after the doping. There is a long-unmet need to understand, using both experimental and simulation methods, how dopants alter the clay-like layered crystal structure and associated physical and chemical properties ...


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 ...


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 ...


Digital Commons powered by bepress