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Quantum Chemical Studies Of Noncovalent Interactions And Multicenter Bonds Utilizing Local Vibrational Modes, Vytor Oliveira 2017 Southern Methodist University

Quantum Chemical Studies Of Noncovalent Interactions And Multicenter Bonds Utilizing Local Vibrational Modes, Vytor Oliveira

Chemistry Theses and Dissertations

Noncovalent interactions play an important role for the design of novel drugs, better catalysts, synthesis of complex supramolecular structures, and so on. To develop new materials, a well-founded knowledge of how to control the strength of these interactions is desirable. Despite the many investigations done so far, a quantitative assessment of the intrinsic strength of most types of noncovalent interactions is still missing. Recently and for the first time, the Konkoli-Cremer local modes analysis was successfully used to probe the intrinsic strength of hydrogen and pnicogen bonds. We extended these investigations to more than 300 halogen and chalcogen bonds. A ...


Study Of 2,5-Diaminoimidazolone, A Mutagenic Product Of Oxidation Of Guanine In Dna, Hannah Catherine J. Pollard 2017 East Tennessee State University

Study Of 2,5-Diaminoimidazolone, A Mutagenic Product Of Oxidation Of Guanine In Dna, Hannah Catherine J. Pollard

Electronic Theses and Dissertations

2,5-diaminoimidazolone (Iz) is an important product of a 4-electron oxidation of guanine. The present research focuses on the mechanisms of formation of Iz via pathways initiated by guanine oxidation by one-electron oxidants (OEOs) generated by X-ray radiolysis in aqueous solutions. The kinetics of formation and yields of Iz in reactions of native highly polymerized DNA with different OEOs have been compared using an HPLC-based quantitative analysis of low-molecular products generated from the reaction of DNA-bound Iz with primary amines. Mechanisms of Iz formation in DNA have been investigated including oxygen and superoxide dependence as well as the hypothesis that ...


Gamma-Radiation Induced Corrosion Of Alloy 800, Mojtaba Momeni 2017 The University of Western Ontario

Gamma-Radiation Induced Corrosion Of Alloy 800, Mojtaba Momeni

Electronic Thesis and Dissertation Repository

This thesis presents a newly developed mechanism and predictive model for the corrosion of Alloy 800. The Fe-Cr-Ni Alloy (Incoloy 800) is mainly used for steam generator (SG) tubing in CANDU and PWR reactors and is a candidate material for the proposed Canadian Supercritical Water Reactor (SCWR) in which it will be exposed to extreme conditions of high radiation flux and large temperature gradients. The influence of gamma radiation and water chemistry conditions on the corrosion behaviour of Alloy 800 are studied in this work. Ionizing radiation creates reducing (•eaq, •H, •O2-) and oxidizing radiolysis (•OH, H2 ...


Reorientations, Relaxations, Metastabilities, And Multidomains Of Skyrmion Lattices, L. J. Bannenberg, F. Qian, R. M. Dalgliesh, N. Martin, G. Chaboussant, M. Schmidt, Deborah L. Schlagel, Thomas A. Lograsso, Diamond Light Source Ltd., C. Pappas 2017 Delft University of Technology

Reorientations, Relaxations, Metastabilities, And Multidomains Of Skyrmion Lattices, L. J. Bannenberg, F. Qian, R. M. Dalgliesh, N. Martin, G. Chaboussant, M. Schmidt, Deborah L. Schlagel, Thomas A. Lograsso, Diamond Light Source Ltd., C. Pappas

Ames Laboratory Accepted Manuscripts

Magnetic skyrmions are nanosized topologically protected spin textures with particlelike properties. They can form lattices perpendicular to the magnetic field, and the orientation of these skyrmion lattices with respect to the crystallographic lattice is governed by spin-orbit coupling. By performing small-angle neutron scattering measurements, we investigate the coupling between the crystallographic and skyrmion lattices in both Cu2OSeO3 and the archetype chiral magnet MnSi. The results reveal that the orientation of the skyrmion lattice is primarily determined by the magnetic field direction with respect to the crystallographic lattice. In addition, it is also influenced by the magnetic history of the sample ...


Comparison Of S-Adsorption On (111) And (100) Facets Of Cu Nanoclusters, Jeffrey S. Boschen, Jiyoung Lee, Theresa L. Windus, James W. Evans, Patricia A. Thiel, Da-Jiang Liu 2017 Iowa State University

Comparison Of S-Adsorption On (111) And (100) Facets Of Cu Nanoclusters, Jeffrey S. Boschen, Jiyoung Lee, Theresa L. Windus, James W. Evans, Patricia A. Thiel, Da-Jiang Liu

Theresa Windus

In order to gain insight into the nature of chemical bonding of sulfur atoms on coinage metal surfaces, we compare the adsorption energy and structural parameters for sulfur at four-fold hollow (4fh) sites on (100) facets and at three-fold hollow (3fh) sites on (111) facets of Cu nanoclusters. Consistent results are obtained from localized atomic orbital and plane-wave based density functional theory using the same functionals. PBE and its hybrid counterpart (PBE0 or HSE06) also give similar results. 4fh sites are preferred over 3fh sites with stronger bonding by ∼0.6 eV for nanocluster sizes above ∼280 atoms. However, for ...


Phase Behavior Of Binary And Polydisperse Suspensions Of Compressible Microgels Controlled By Selective Particle Deswelling, A. Scotti, U. Gasser, E. S. Herman, Jun Han, A. Menzel, L. Andrew Lyon, A. Fernandez-Nieves 2017 Paul Scherrer Institut

Phase Behavior Of Binary And Polydisperse Suspensions Of Compressible Microgels Controlled By Selective Particle Deswelling, A. Scotti, U. Gasser, E. S. Herman, Jun Han, A. Menzel, L. Andrew Lyon, A. Fernandez-Nieves

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

We investigate the phase behavior of suspensions of poly(N-isopropylacrylamide) (pNIPAM) microgels with either bimodal or polydisperse size distribution. We observe a shift of the fluid-crystal transition to higher concentrations depending on the polydispersity or the fraction of large particles in suspension. Crystallization is observed up to polydispersities as high as 18.5%, and up to a number fraction of large particles of 29% in bidisperse suspensions. The crystal structure is random hexagonal close-packed as in monodisperse pNIPAM microgel suspensions.We explain our experimental results by considering the effect of bound counterions. Above a critical particle concentration, these cause deswelling ...


Avoiding The Cubic Equation In Finding The Van Der Waals Fluid's Vapor Pressures, Carl W. David 2017 University of Connecticut

Avoiding The Cubic Equation In Finding The Van Der Waals Fluid's Vapor Pressures, Carl W. David

Chemistry Education Materials

The van der Waals coexistence curve of liquid and vapor volumes as functions of the temperature (all in reduced coordinates) as well as the correspponding vapor pressures at these temperatures, is obtained using SageMath, a symbolic calculus/algebra computer programming language.The lack of correspondence of the coexistence locus’ analytical form as obtained herein and those of Lekner remains disconcerting.


Construction And Analysis Of Accurate Exchange-Correlation Potentials, Sviataslau V. Kohut 2017 The University of Western Ontario

Construction And Analysis Of Accurate Exchange-Correlation Potentials, Sviataslau V. Kohut

Electronic Thesis and Dissertation Repository

Practical Kohn–Sham density-functional calculations require approximations to the exchange-correlation energy functional, EXC[ρ], or the exchange-correlation potential, vXC(r), defined as the functional derivative of EXC[ρ] with respect to the electron density, ρ. This thesis focuses on the following problems: (i) development of approximate exchange-correlation potentials by modelling the exchange-correlation charge distribution; (ii) accurate approximation of functional derivatives of orbital-dependent functionals; (iii) generation of exchange-correlation potentials from many-electron wavefunctions; (iv) analysis of accurate exchange-correlation potentials in atoms and molecules.

The advantage of modelling the exchange-correlation potential through the exchange-correlation charge distribution, qXC(r), is ...


Nanoparticle-Based Drug-Delivery Systems Studied By Second Harmonic Generation, Raju Ram Kumal 2017 Louisiana State University and Agricultural and Mechanical College

Nanoparticle-Based Drug-Delivery Systems Studied By Second Harmonic Generation, Raju Ram Kumal

LSU Doctoral Dissertations

Second harmonic generation (SHG) is used to study different types of colloidal nanoparticle drug-delivery systems. The surface charge density, electrostatic surface potentials, and ion adsorptions of 50 nm colloidal gold nanoparticle samples coated with mercaptosuccinic acid are determined using SHG measurements under varying NaCl and MgCl2 concentrations in water. Numerical solutions to the spherical Poisson-Boltzmann equation are fit to the SHG results to account for the nanoparticle surface curvature and ion adsorption to the Stern layer interface, showing excellent agreement with electrophoretic mobility measurements. In another study, nanoparticles of gold, silver and polystyrene are functionalized with microRNA using a ...


Raman Spectroscopy Of Oxygen Evolution Catalysts And Psii Manganese Model Compounds, Sergei Shmakov, Daniel A. Hartzler, Alireza Karbakhsh Ravari, Yulia Pushkar 2017 Purdue University

Raman Spectroscopy Of Oxygen Evolution Catalysts And Psii Manganese Model Compounds, Sergei Shmakov, Daniel A. Hartzler, Alireza Karbakhsh Ravari, Yulia Pushkar

The Summer Undergraduate Research Fellowship (SURF) Symposium

Photosynthesis is the basis of life on earth, and oxygen evolution catalysts are key components of this complicated, yet not fully understood process. Photosystem II, a large membrane bound pigment-protein complex, is the key system that facilitates oxygenic photosynthesis via the oxygen evolving complex (a natural oxygen evolving catalyst). It is a key component in oxygen producing catalysts, which can be used in fields such as energy production and biomimetic catalysts. The oxygen evolution cycle, or Kok cycle going within it is still not studied completely. In this project, we were studying the vibrational (and structural) state of a Manganese ...


Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko 2017 Purdue University

Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko

The Summer Undergraduate Research Fellowship (SURF) Symposium

Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions using quantum-mechanical formulations. Our group has proposed previously that the effective fragment potential (EFP) method could serve as an efficient alternative to solve this problem. However, one of the computational bottlenecks of the EFP method is obtaining parameters for each molecule/fragment in the system, before the actual EFP simulations can be carried out. Here we present ...


Temperature-Dependent Exciton Dynamics Of Superacid Treatment In Monolayers Of The Metal Dichalcogenide Mos2, Mingwei Zhou, Long Yuan, Jordan Snaider, Libai Huang 2017 Purdue University

Temperature-Dependent Exciton Dynamics Of Superacid Treatment In Monolayers Of The Metal Dichalcogenide Mos2, Mingwei Zhou, Long Yuan, Jordan Snaider, Libai Huang

The Summer Undergraduate Research Fellowship (SURF) Symposium

To improve optoelectronic semiconductor materials, one of the most efficient research areas is the two-dimensional (2D) transition-metal dichalocogenides (TMDCs). It has been shown that organic nonoxidizing superacid bis(trifluoromethane)sulfonamide (TFSI) treatment of molybdenum disulfide (MoS2) monolayer could uniformly enhance its photoluminescence by more than two orders of magnitude and also extend the lifetime of excitons. This could greatly improve the efficiency of the solar energy usage, but the mechanism behind it has not been fully understood. Extreme low temperatures (approximately 7K), which slow the surface exciton mobility, were applied to investigate the changes of treated MoS2 monolayer ...


Transient Absorption Studies Of Cdse Nanocluster Passivated With Phenyldithiocarbamate Ligands., Yizhou Xie 2017 University of Louisville

Transient Absorption Studies Of Cdse Nanocluster Passivated With Phenyldithiocarbamate Ligands., Yizhou Xie

Electronic Theses and Dissertations

Semiconductor nanocluster (SCNC) research is a rapidly growing field driven by the promising fact that properties of such materials can be tailored by modifying their size, shape, and structure. Combination of nanocluster and organic ligands provides even wider possibilities of design and development of effective and task-specific nanostructures. Understanding of and, eventually, control of energetics, interfacial interaction, and photoinduced processes in such highly heterogeneous structures is critical to invention of novel materials including those in photovoltaic devices. In the newly established Ultrafast Laser Facility (ULF), transient absorption pump-probe spectroscopy (TAPPS) has been employed to investigate the electron transfer (ET) and ...


Controlled Electrochemical Synthesis Of Single One-Dimensional Metal Nanochains Across Microgap Electrodes., Amareshwari Konutham 2017 University of Louisville

Controlled Electrochemical Synthesis Of Single One-Dimensional Metal Nanochains Across Microgap Electrodes., Amareshwari Konutham

Electronic Theses and Dissertations

This study mainly focuses on the fabrication of single one dimensional (1D) NP chains across the 5-micron gap of Au two electrode devices (TED). This has been achieved by electrochemical deposition of Ag onto the two electrodes, soaking the TED in 0.1 M Cetyltrimethyl ammonium bromide for 2-3 hours, and then close monitoring of the current as a function of time while a voltage across the two Ag coated Au electrodes in air. One dimensional Ag nanoparticle chain formation occurred by oxidation of Ag to Ag+ at the positive electrode followed by movement of Ag+ ions to the negative ...


Synthesis And Catalytic Evaluation Of Novel C-Alpha-Methyl-Beta-Proline Analogues, And Concise Synthetic Approach To Nh-Fmoc-S-Trityl-C-Alpha-Methyl Cysteine, Hari Kiran Kotapati 2017 University of Southern Mississippi

Synthesis And Catalytic Evaluation Of Novel C-Alpha-Methyl-Beta-Proline Analogues, And Concise Synthetic Approach To Nh-Fmoc-S-Trityl-C-Alpha-Methyl Cysteine, Hari Kiran Kotapati

Dissertations

In the field of chemistry there is a growing demand for small molecule organocatalysts such as amino acids, more specifically proline and its analogues, which could catalyze various key chemical reactions in the synthesis of several biologically important molecules. Even though natural proline is reported to catalyze various chemical reactions, its use as organocatalyst is limited mainly due to the solubility issues in the reaction media and high catalyst loadings, which is not very ideal for bulk scale manufacturing. To address these limitations we planned to develop unnatural analogues of proline that could catalyze the reactions with lower catalyst loadings ...


Electronic Structure Evaluation Of Competing Pathways In The Gold(Iii)-Catalyzed Ohloff-Rautenstrauch Cyclosimerization Converting Propargylic Acetates To Carene-Like Natural Products, Jeremy M. Hines 2017 Missori State University

Electronic Structure Evaluation Of Competing Pathways In The Gold(Iii)-Catalyzed Ohloff-Rautenstrauch Cyclosimerization Converting Propargylic Acetates To Carene-Like Natural Products, Jeremy M. Hines

MSU Graduate Theses

Propargylic acetates can lead to complex transformations upon exposure to a gold catalyst. Gold catalyzed transformations also allow for simple synthesis of a number of natural products. Gold (III)-cycloisomerization of a 5-acetoxy-1,6-enyne is reported to proceed through two pathways that differ in the order of major events: cyclization followed by ester migration (“cyclization first”) or the reverse (“migration first”). Both pathways could theoretically proceed in either order. This rearrangement is called the Ohloff-Rautenstrauch rearrangement and has high regio- and stereocontrol affording a bicylo[4.1.0]heptane carbon substructure. This rearrangement allows for the synthesis of the carene ...


Novel Design Strategies For Platinum-Containing Conjugated Polymers And Small Molecules For Organic Solar Cells, Wenhan He 2017 University of New Mexico

Novel Design Strategies For Platinum-Containing Conjugated Polymers And Small Molecules For Organic Solar Cells, Wenhan He

Chemistry ETDs

Current state-of-the-art organic solar cells (OSCs) adopt the strategy of using conjugated polymers or small molecules as donors and fullerene derivatives as acceptors in their active layers. Regarding to the donors of interest, the conjugated polymers and small molecules coupled with heavy metals have been less explored compared to their counterparts. Among various transition metal complexes applied, Pt(II) complexes are unique because of their intrinsic square planar geometries and ability to serve as building blocks for conjugated systems. Furthermore, the heavy metal Pt facilitates the formation of triplet excitons with longer life times through spin-orbital coupling which are of ...


Exploring Two Approximate Coupling Models In Exciton Transport, James Irish-Ryan 2017 DePaul University

Exploring Two Approximate Coupling Models In Exciton Transport, James Irish-Ryan

DePaul Discoveries

Point dipole and line dipole coupling approximations are two methods for approximating the transition dipole coupling between two conjugated organic molecules. Transition dipole couplings are an important factor in determining energy transfer between two non-covalently-bonded molecules. Transition dipole couplings were mathematically calculated by two methods, applying the point dipole and line dipole approximations. The calculations were implemented using Octave, an open source computer programming language. Using this tool, software was created to efficiently analyze the differences between transition dipoles calculated using the two methods, for a variety of relative orientations of two model conjugated organic molecules. Custom-built software was created ...


Mixed Quantum/Classical Theory (Mqct) For Rotationally And Vibrationally Inelastic Scattering And Its Application To The Molecules Of Astrochemical Importance, Alexander Semenov 2017 Marquette University

Mixed Quantum/Classical Theory (Mqct) For Rotationally And Vibrationally Inelastic Scattering And Its Application To The Molecules Of Astrochemical Importance, Alexander Semenov

Dissertations (2009 -)

This thesis presents developments and applications of the mixed quantum/classical theory (MQCT) for inelastic scattering. In this approach, translational motion of collision partners is treated classically, while the internal degrees of freedom – rotational and/or vibrational motion – are treated quantum mechanically. Within this framework calculations of rotationally inelastic cross sections are carried out in a broad range of collision energies and results are compared against the exact full quantum data for several real systems. For CO +He, N2 + Na and H2 + He the agreement is excellent through six orders of magnitude range of cross sections values and for energies ...


High Resolution Spectra Of Carbon Monoxide, Propane And Ammonia For Atmospheric Remote Sensing, Christopher Andrew Beale 2017 Old Dominion University

High Resolution Spectra Of Carbon Monoxide, Propane And Ammonia For Atmospheric Remote Sensing, Christopher Andrew Beale

OEAS Theses and Dissertations

Spectroscopy is a critical tool for analyzing atmospheric data. Identification of atmospheric parameters such as temperature, pressure and the existence and concentrations of constituent gases via remote sensing techniques are only possible with spectroscopic data. These form the basis of model atmospheres which may be compared to observations to determine such parameters. To this end, this dissertation explores the spectroscopy of three molecules: ammonia, propane and carbon monoxide.

Infrared spectra have been recorded for ammonia in the region 2400-9000 cm-1. These spectra were recorded at elevated temperatures (from 293-973 K) using a Fourier Transform Spectrometer (FTS). Comparison between the ...


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