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Articles 1 - 30 of 79

Full-Text Articles in Physical Sciences and Mathematics

Determining The Surface PKA Of Perfluorooctanoic Acid, Lila J. Musegades, Owen P. Curtin, Jenée D. Cyran Feb 2024

Determining The Surface PKA Of Perfluorooctanoic Acid, Lila J. Musegades, Owen P. Curtin, Jenée D. Cyran

Chemistry and Biochemistry Faculty Publications and Presentations

Perfluorooctanoic acid (PFOA) is an environmentally prevalent and persistent organic pollutant with toxic and bioaccumulative properties. Despite the known importance of perfluorinated pollutants in the global environment, molecular-level details of the physicochemical behavior of PFOA on aqueous interfaces remain poorly understood. Here, we utilized two surface-specific techniques, vibrational sum frequency generation spectroscopy (SFG) and surface tensiometry, to investigate the pH-induced structural changes of PFOA and octanoic acid (OA) and determined the apparent pKa at the air–water surface. The SFG spectra and surface activity model were investigated over a wide range of pHs. With the surface tension measurements, the …

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Quantification Of Antiviral Drug Tenofovir (Tfv) By Surface-Enhanced Raman Spectroscopy (Sers) Using Cumulative Distribution Functions (Cdfs), Marguerite R. Butler, Jana Hrncirova, Meredith Clark, Sucharita Dutta, John B. Cooper Jan 2024

Quantification Of Antiviral Drug Tenofovir (Tfv) By Surface-Enhanced Raman Spectroscopy (Sers) Using Cumulative Distribution Functions (Cdfs), Marguerite R. Butler, Jana Hrncirova, Meredith Clark, Sucharita Dutta, John B. Cooper

Chemistry & Biochemistry Faculty Publications

Surface-enhanced Raman spectroscopy (SERS) is an ultrasensitive spectroscopic technique that generates signal-enhanced fingerprint vibrational spectra of small molecules. However, without rigorous control of SERS substrate active sites, geometry, surface area, or surface functionality, SERS is notoriously irreproducible, complicating the consistent quantitative analysis of small molecules. While evaporatively prepared samples yield significant SERS enhancement resulting in lower detection limits, the distribution of these enhancements along the SERS surface is inherently stochastic. Acquiring spatially resolved SERS spectra of these dried surfaces, we have shown that this enhancement is governed by a power law as a function of analyte concentration. Consequently, by definition, …

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Triphlapan: Predicting Hla Molecules Binding Peptides Based On Triple Coding Matrix And Transfer Learning, Meng Wang, Chuqi Lei, Jianxin Wang, Yaohang Li, Min Li Jan 2024

Triphlapan: Predicting Hla Molecules Binding Peptides Based On Triple Coding Matrix And Transfer Learning, Meng Wang, Chuqi Lei, Jianxin Wang, Yaohang Li, Min Li

Computer Science Faculty Publications

Human leukocyte antigen (HLA) recognizes foreign threats and triggers immune responses by presenting peptides to T cells. Computationally modeling the binding patterns between peptide and HLA is very important for the development of tumor vaccines. However, it is still a big challenge to accurately predict HLA molecules binding peptides. In this paper, we develop a new model TripHLApan for predicting HLA molecules binding peptides by integrating triple coding matrix, BiGRU + Attention models, and transfer learning strategy. We have found the main interaction site regions between HLA molecules and peptides, as well as the correlation between HLA encoding and binding …

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Nuclear Magnetic Quadrupole Moment Of ¹⁷⁵Lu And Parity-Violating Polarization Degree Of Levels In ¹⁷⁵Luoh⁺, Igor Kurchavov, Daniel Maison, Leonid Skripnikov, Matt Grau, Alexander Petrov Jan 2023

Nuclear Magnetic Quadrupole Moment Of ¹⁷⁵Lu And Parity-Violating Polarization Degree Of Levels In ¹⁷⁵Luoh⁺, Igor Kurchavov, Daniel Maison, Leonid Skripnikov, Matt Grau, Alexander Petrov

Physics Faculty Publications

A calculation is performed of the parity-violating polarizations in the external electric field, which are associated with the electron electric dipole moment (eEDM) and magnetic quadrupole moment (MQM) of the 175Lu nucleus, as well as the determination of the rovibrational structure for the 175LuOH+ cation. Beyond the bending of the molecule, the slight effect of the stretching of the distance between Lu and OH is taken into account. This study is required for the preparation of the experiment and for the extraction of the eEDM and MQM values of 175Lu from future measurements.

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Uv- And Visible-Light Photopatterning Of Molecular Gradients Using The Thiol–Yne Click Reaction, Mark Mitmoen, Ofer Kedem Jul 2022

Uv- And Visible-Light Photopatterning Of Molecular Gradients Using The Thiol–Yne Click Reaction, Mark Mitmoen, Ofer Kedem

Chemistry Faculty Research and Publications

The rational design of chemical coatings is used to control surface interactions with small molecules, biomolecules, nanoparticles, and liquids as well as optical and other properties. Specifically, micropatterned surface coatings have been used in a wide variety of applications, including biosensing, cell growth assays, multiplexed biomolecule interaction arrays, and responsive surfaces. Here, a maskless photopatterning process is studied, using the photocatalyzed thiol–yne “click” reaction to create both binary and gradient patterns on thiolated surfaces. Nearly defect-free patterns are produced by first coating glass surfaces with mercaptopropylsilatrane, a silanizing agent that forms smoother self-assembled monolayers than the commonly used 3-mercaptopropyltrimethoxysilane. Photopatterning …

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Hybridization From Guest-Host Interactions Reduces The Thermal Conductivity Of Metal-Organic Frameworks, Mallory E. Decoster, Hasan Babaei, Sangeun S. Jung, Zeinab M. Hassan, John T. Gaskins, Ashutosh Giri, Emma M. Tiernan, John A. Tomko, Helmut Baumgart, Pamela M. Norris, Alan J.H. Mcgaughey, Christopher E. Wilmer, Engelbert Redel, Gaurav Giri, Patrick E. Hopkins Jan 2022

Hybridization From Guest-Host Interactions Reduces The Thermal Conductivity Of Metal-Organic Frameworks, Mallory E. Decoster, Hasan Babaei, Sangeun S. Jung, Zeinab M. Hassan, John T. Gaskins, Ashutosh Giri, Emma M. Tiernan, John A. Tomko, Helmut Baumgart, Pamela M. Norris, Alan J.H. Mcgaughey, Christopher E. Wilmer, Engelbert Redel, Gaurav Giri, Patrick E. Hopkins

Electrical & Computer Engineering Faculty Publications

We experimentally and theoretically investigate the thermal conductivity and mechanical properties of polycrystalline HKUST-1 metal–organic frameworks (MOFs) infiltrated with three guest molecules: tetracyanoquinodimethane (TCNQ), 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ), and (cyclohexane-1,4-diylidene)dimalononitrile (H4-TCNQ). This allows for modification of the interaction strength between the guest and host, presenting an opportunity to study the fundamental atomic scale mechanisms of how guest molecules impact the thermal conductivity of large unit cell porous crystals. The thermal conductivities of the guest@MOF systems decrease significantly, by on average a factor of 4, for all infiltrated samples as compared to the uninfiltrated, pristine HKUST-1. This reduction in thermal conductivity goes in …

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Single-Molecule Localization Microscopy Of 3d Orientation And Anisotropic Wobble Using A Polarized Vortex Point Spread Function, Tianben Ding, Matthew D. Lew Nov 2021

Single-Molecule Localization Microscopy Of 3d Orientation And Anisotropic Wobble Using A Polarized Vortex Point Spread Function, Tianben Ding, Matthew D. Lew

Electrical & Systems Engineering Publications and Presentations

Within condensed matter, single fluorophores are sensitive probes of their chemical environments, but it is difficult to use their limited photon budget to image precisely their positions, 3D orientations, and rotational diffusion simultaneously. We demonstrate the polarized vortex point spread function (PSF) for measuring these parameters, including characterizing the anisotropy of a molecule’s wobble, simultaneously from a single image. Even when imaging dim emitters (∼500 photons detected), the polarized vortex PSF can obtain 12 nm localization precision, 4°–8° orientation precision, and 26° wobble precision. We use the vortex PSF to measure the emission anisotropy of fluorescent beads, the wobble dynamics …

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Modeling The Alkaline Hydrolysis Of Diaryl Sulfate Diesters: A Mechanistic Study, Klaudia Szeler, Nicholas H. Williams, Alvan C. Hengge, Shina C. Kamerlin Apr 2020

Modeling The Alkaline Hydrolysis Of Diaryl Sulfate Diesters: A Mechanistic Study, Klaudia Szeler, Nicholas H. Williams, Alvan C. Hengge, Shina C. Kamerlin

Chemistry and Biochemistry Faculty Publications

Phosphate and sulfate esters have important roles in regulating cellular processes. However, while there has been substantial experimental and computational investigation of the mechanisms and the transition states involved in phosphate ester hydrolysis, there is far less work on sulfate ester hydrolysis. Here, we report a detailed computational study of the alkaline hydrolysis of diaryl sulfate diesters, using different DFT functionals as well as mixed implicit/explicit solvation with varying numbers of explicit water molecules. We consider the impact of the computational model on computed linear free-energy relationships (LFER) and the nature of the transition states (TS) involved. We obtain good …

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Measuring Localization Confidence For Quantifying Accuracy And Heterogeneity In Single-Molecule Super-Resolution Microscopy, Hesam Mazidi, Tianben Ding, Arye Nehorai, Matthew D. Lew Feb 2020

Measuring Localization Confidence For Quantifying Accuracy And Heterogeneity In Single-Molecule Super-Resolution Microscopy, Hesam Mazidi, Tianben Ding, Arye Nehorai, Matthew D. Lew

Electrical & Systems Engineering Publications and Presentations

We present a computational method, termed Wasserstein-induced flux (WIF), to robustly quantify the accuracy of individual localizations within a single-molecule localization microscopy (SMLM) dataset without ground- truth knowledge of the sample. WIF relies on the observation that accurate localizations are stable with respect to an arbitrary computational perturbation. Inspired by optimal transport theory, we measure the stability of individual localizations and develop an efficient optimization algorithm to compute WIF. We demonstrate the advantage of WIF in accurately quantifying imaging artifacts in high-density reconstruction of a tubulin network. WIF represents an advance in quantifying systematic errors with unknown and complex distributions, …

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A Computationally-Efficient Bound For The Variance Of Measuring The Orientation Of Single Molecules, Tingting Wu, Tianben Ding, Hesam Mazidi, Oumeng Zhang, Matthew D. Lew Feb 2020

A Computationally-Efficient Bound For The Variance Of Measuring The Orientation Of Single Molecules, Tingting Wu, Tianben Ding, Hesam Mazidi, Oumeng Zhang, Matthew D. Lew

Electrical & Systems Engineering Publications and Presentations

Modulating the polarization of excitation light, resolving the polarization of emitted fluorescence, and point spread function (PSF) engineering have been widely leveraged for measuring the orientation of single molecules. Typically, the performance of these techniques is optimized and quantified using the Cramér-Rao bound (CRB), which describes the best possible measurement variance of an unbiased estimator. However, CRB is a local measure and requires exhaustive sampling across the measurement space to fully characterize measurement precision. We develop a global variance upper bound (VUB) for fast quantification and comparison of orientation measurement techniques. Our VUB tightly bounds the diagonal elements of the …

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Antibiotic Drug Nanocarriers For Probing Of Multidrug Abc Membrane Transporter Of Bacillus Subtilis, Pavan Kumar Cherukuri, Preeyaporn Songkiatisak, Feng Ding, Jeam-Michel Jault, Xiao-Hong Nancy Xu Jan 2020

Antibiotic Drug Nanocarriers For Probing Of Multidrug Abc Membrane Transporter Of Bacillus Subtilis, Pavan Kumar Cherukuri, Preeyaporn Songkiatisak, Feng Ding, Jeam-Michel Jault, Xiao-Hong Nancy Xu

Chemistry & Biochemistry Faculty Publications

Multidrug membrane transporters can extrude a wide range of substrates, which cause multidrug resistance and ineffective treatment of diseases. In this study, we used three different sized antibiotic drug nanocarriers to study their size-dependent inhibitory effects against Bacillus subtilis. We functionalized 2.4 ± 0.7, 13.0 ± 3.1, and 92.6 ± 4.4 nm silver nanoparticles (Ag NPs) with a monolayer of 11-amino-1-undecanethiol and covalently linked them with antibiotics (ofloxacin, Oflx). The labeling ratios of antibiotics with NPs are 8.6 × 102, 9.4 × 103, and 6.5 × 105 Oflx molecules per NP, respectively. We designed …

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State-To-State Inelastic Rotational Cross Sections In Five-Atom Systems With The Multiconfiguration Time Dependent Hartree Method, Steve Ndengue, Yohann Scribano, Fabien Gatti, Richard Dawes Oct 2019

State-To-State Inelastic Rotational Cross Sections In Five-Atom Systems With The Multiconfiguration Time Dependent Hartree Method, Steve Ndengue, Yohann Scribano, Fabien Gatti, Richard Dawes

Chemistry Faculty Research & Creative Works

We present a MultiConfiguration Time Dependent Hartree (MCTDH) method as an attractive alternative approach to the usual quantum close-coupling method that approaches some computational limits in the calculation of rotational excitation (and de-excitation) between polyatomic molecules (here collisions between triatomic and diatomic rigid molecules). We have performed a computational investigation of the rotational (de-)excitation of the benchmark rigid rotor H2O-H2 system on a recently developed Potential Energy Surface of the complex using the MCTDH method. We focus here on excitations and de-excitations from the 000, 111, and 110 states of H2 …

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A Dynamical (E,2e) Investigation Into The Ionization Of The Outermost Orbitals Of R-Carvone, D. B. Jones, E. Ali, C. G. Ning, F. Ferreira Da Silva, O. Ingolfsson, M. C. A. Lopes, H. S. Chakraborty, Don H. Madison, M. J. Brunger Sep 2019

A Dynamical (E,2e) Investigation Into The Ionization Of The Outermost Orbitals Of R-Carvone, D. B. Jones, E. Ali, C. G. Ning, F. Ferreira Da Silva, O. Ingolfsson, M. C. A. Lopes, H. S. Chakraborty, Don H. Madison, M. J. Brunger

Physics Faculty Research & Creative Works

We report an experimental and theoretical investigation into the dynamics of electron-impact ionization of R-carvone. Experimental triple differential cross sections are obtained in asymmetric coplanar kinematic conditions for the ionization of the unresolved combination of the three outermost molecular orbitals (41a-39a) of R-carvone. These cross sections are compared with theoretical cross sections calculated within a molecular 3-body distorted wave (M3DW) framework employing either a proper orientation average or orbital average to account for the random orientation of the molecule probed in the experiment. Here, we observe that the overall scattering behavior observed in the experiment is fairly well reproduced within …

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Status And Prospects Of Organic Redox Flow Batteries Toward Sustainable Energy Storage, Jian Luo, Bo Hu, Maowei Hu, Yu Zhao, T. Leo Liu Aug 2019

Status And Prospects Of Organic Redox Flow Batteries Toward Sustainable Energy Storage, Jian Luo, Bo Hu, Maowei Hu, Yu Zhao, T. Leo Liu

Chemistry and Biochemistry Faculty Publications

Redox flow batteries (RFBs) are regarded a promising technology for large-scale electricity energy storage to realize efficient utilization of intermittent renewable energy. Redox -active materials are the most important components in the RFB system because their physicochemical and electrochemical properties directly determine their battery performance and energy storage cost. Designable, tunable, and potentially low-cost redox-active organic compounds are promising alternatives to traditional redox-active inorganic compounds for RFB applications. Herein, the representative designs of redox-active molecules, recent development of organic RFBs (ORFBs), and advantages/disadvantages of different ORFB are reviewed. Especially the relationship between redox-active molecules’ physicochemical properties and their battery performance …

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Multicenter Distorted-Wave Approach For Electron-Impact Ionization Of Molecules, Esam Ali, Don H. Madison Jul 2019

Multicenter Distorted-Wave Approach For Electron-Impact Ionization Of Molecules, Esam Ali, Don H. Madison

Physics Faculty Research & Creative Works

We have previously used the molecular three-body distorted-wave model to examine electron-impact single ionization of molecules. One of the possible weaknesses of this approach lies in the fact that the continuum electron wave functions do not depend on the orientation of the molecule. Here we introduce a model called the multicenter molecular three-body distorted-wave (MCM3DW) approach, for which the continuum electron wave functions depend on the orientation of the molecule at the time of ionization. The MCM3DW results are compared with experimental data taken from work by Dorn and colleagues [Ren, Phys. Rev. A 91, 032707 (2015)10.1103/PhysRevA.91.032707; Phys. Rev. A …

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Low Energy Electron And Positron Impact Differential Cross Sections For The Ionization Of Water Molecules In The Coplanar And Perpendicular Kinematics, P. Singh, G. Purohit, C. Champion, D. Sebilleau, Don H. Madison Feb 2019

Low Energy Electron And Positron Impact Differential Cross Sections For The Ionization Of Water Molecules In The Coplanar And Perpendicular Kinematics, P. Singh, G. Purohit, C. Champion, D. Sebilleau, Don H. Madison

Physics Faculty Research & Creative Works

We report here triply differential cross sections (TDCSs) for 81 eV electron and positron-impact ionization of the combined (1b1 + 3a1 ) orbitals of the water molecule by using the second-order distorted wave Born approximation (DWBA2) for ejection electron and positron energies of 5 eV and 10 eV and different momentum transfer conditions. The electron-impact TDCS will be compared with the experimental data measured by Ren et al. [Phys. Rev. A 95, 022701 (2017)] and with the molecular 3-body distorted wave (M3DW) approximation results in the scattering plane as well as the perpendicular plane. The DWBA2 results are …

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Model For Scattering With Proliferating Resonances: Many Coupled Square Wells, Nirav P. Mehta, Kaden R. A Hazzard, Christopher Ticknor Dec 2018

Model For Scattering With Proliferating Resonances: Many Coupled Square Wells, Nirav P. Mehta, Kaden R. A Hazzard, Christopher Ticknor

Physics and Astronomy Faculty Research

We present a multichannel model for elastic interactions, composed of an arbitrary number of coupled finite square-well potentials, and derive semianalytic solutions for its scattering behavior. Despite the model's simplicity, it is flexible enough to include many coupled short-ranged resonances in the vicinity of the collision threshold, as is necessary to describe ongoing experiments in ultracold molecules and lanthanide atoms. We also introduce a simple but physically realistic statistical ensemble for parameters in this model. We compute the resulting probability distributions of nearest-neighbor resonance spacings and analyze them by fitting to the Brody distribution. We quantify the ability of alternative …

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Real-Time Observation Of Molecular Spinning With Angular High-Harmonic Spectroscopy, Lixin He, Pengfei Lan, Anh-Thu Le, Baoning Wang, Bincheng Wang, Xiaosong Zhu, Peixiang Lu, C. D. Lin Oct 2018

Real-Time Observation Of Molecular Spinning With Angular High-Harmonic Spectroscopy, Lixin He, Pengfei Lan, Anh-Thu Le, Baoning Wang, Bincheng Wang, Xiaosong Zhu, Peixiang Lu, C. D. Lin

Physics Faculty Research & Creative Works

We demonstrate an angular high-harmonic spectroscopy method to probe the spinning dynamics of a molecular rotation wave packet in real time. With the excitation of two time-delayed, polarization-skewed pump pulses, the molecular ensemble is impulsively kicked to rotate unidirectionally, which is subsequently irradiated by another delayed probe pulse for high-order harmonic generation (HHG). The spatiotemporal evolution of the molecular rotation wave packet is visualized from the time-dependent angular distributions of the HHG yields and frequency shift measured at various polarization directions and time delays of the probe pulse. The observed frequency shift in HHG is demonstrated to arise from the …

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Effect Of Loading Method On A Peptide Substrate Reporter In Intact Cells [Post-Print], Rahuljeet Chadha, Grigorii Kalminskii, Allison Tierney, Joshua Knopf, Lorena Lazo De La Vega, Berjana Mcelrath, Michelle Kovarik Sep 2018

Effect Of Loading Method On A Peptide Substrate Reporter In Intact Cells [Post-Print], Rahuljeet Chadha, Grigorii Kalminskii, Allison Tierney, Joshua Knopf, Lorena Lazo De La Vega, Berjana Mcelrath, Michelle Kovarik

Faculty Scholarship

Studies of live cells often require loading of exogenous molecules through the cell membrane; however, effects of loading method on experimental results are poorly understood. Therefore, in this work, we compared three methods for loading a fluorescently labeled peptide into cells of the model organism Dictyostelium discoideum. We optimized loading by pinocytosis, electroporation, and myristoylation to maximize cell viability and characterized loading efficiency, localization, and uniformity. We also determined how the loading method affected measurements of enzyme activity on the peptide substrate reporter using capillary electrophoresis. Loading method had a strong effect on the stability and phosphorylation of the …

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Probing High-Momentum Protons And Neutrons In Neutron-Rich Nuclei, M. Duer, C. L. A. S. Collaboration, O. Hen, E. Piasetzky, H. Hakobyan, L. B. Weistein, M. Braverman, Gerard P. Gilfoyle, Et. Al. Aug 2018

Probing High-Momentum Protons And Neutrons In Neutron-Rich Nuclei, M. Duer, C. L. A. S. Collaboration, O. Hen, E. Piasetzky, H. Hakobyan, L. B. Weistein, M. Braverman, Gerard P. Gilfoyle, Et. Al.

Physics Faculty Publications

The atomic nucleus is one of the densest and most complex quantum-mechanical systems in nature. Nuclei account for nearly all the mass of the visible Universe. The properties of individual nucleons (protons and neutrons) in nuclei can be probed by scattering a high-energy particle from the nucleus and detecting this particle after it scatters, often also detecting an additional knocked-out proton. Analysis of electron- and proton-scattering experiments suggests that some nucleons in nuclei form close-proximity neutron–proton pairs with high nucleon momentum, greater than the nuclear Fermi momentum. However, how excess neutrons in neutron-rich nuclei form such close-proximity pairs remains unclear. …

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Dynamic Effects In Electron Momentum Spectroscopy Of Sulfur Hexafluoride, Xing Wang, Shenyue Xu, Chuangang Ning, O. Al-Hagan, Pengfei Hu, Yongtao Zhao, Zhongfen Xu, Jingkang Deng, Enliang Wang, Xueguang Ren, Alexander Dorn, Don H. Madison Jun 2018

Dynamic Effects In Electron Momentum Spectroscopy Of Sulfur Hexafluoride, Xing Wang, Shenyue Xu, Chuangang Ning, O. Al-Hagan, Pengfei Hu, Yongtao Zhao, Zhongfen Xu, Jingkang Deng, Enliang Wang, Xueguang Ren, Alexander Dorn, Don H. Madison

Physics Faculty Research & Creative Works

Electron momentum spectroscopy (EMS) results are presented for the sulfur hexafluoride (SF6) molecule using a high-resolution binary (e, 2e) spectrometer at incident energies (Ei) of 600, 1200, and 2400 eV plus the binding energy. The valence orbital momentum profiles were measured with a binding energy resolution of 0.68 eV and angular resolutions of Δθ = ±0.6⁰, ΔΦ = ±0.85⁰. Whereas the two higher incident energies are in the range where normally EMS measurements do not exhibit an impact-energy dependence, the current experimental data display a dynamic dependence on the impact energies. The measured momentum profiles are compared with predictions from …

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Whispering Gallery Mode Micro Resonators For Multi-Parameter Applications, Arun Mallik, Gerald Farrell, Manjusha Ramakrishnan, Vishnu Kavungal, Dejun Liu, Qiang Wu Prof. Jan 2018

Whispering Gallery Mode Micro Resonators For Multi-Parameter Applications, Arun Mallik, Gerald Farrell, Manjusha Ramakrishnan, Vishnu Kavungal, Dejun Liu, Qiang Wu Prof.

Articles

A novel fiber optic sensing configuration for simultaneously measuring ammonia vapor (NH3) concentration and relative humidity (RH) in air is proposed and experimentally demonstrated. The system comprised two silica whispering gallery mode (WGM) microsphere resonators coated with different polymer layers. One of the microspheres was dip-coated with sol gel silica polymer and another with a 0.5 % wt./vol. agarose hydrogel. WGMs in both microspheres were excited simultaneously by evanescent coupling using a single adiabatic fiber taper. The optical properties of both coating layers change due to their exposure to ammonia and water molecules in the surrounding atmosphere, resulting in the …

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One More Hard Three-Loop Correction To Parapositronium Energy Levels, Michael I. Eides, Valery A. Shelyuto Jul 2017

One More Hard Three-Loop Correction To Parapositronium Energy Levels, Michael I. Eides, Valery A. Shelyuto

Physics and Astronomy Faculty Publications

A hard three-loop correction to parapositronium energy levels of order mα7 is calculated. This nonlogarithmic contribution is due to the insertions of one-loop photon propagator in the fermion lines in the diagrams with virtual two-photon annihilation. We obtained ΔE = 0.03297(2)(mα7 / π3) for this energy shift.

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Electrical Properties Of Covalently Functionalized Graphene, Paul Plachinda, David Evans, Raj Solanki Feb 2017

Electrical Properties Of Covalently Functionalized Graphene, Paul Plachinda, David Evans, Raj Solanki

Physics Faculty Publications and Presentations

We have employed first-principle calculations to study transformation of graphene’s electronic structure under functionalization by covalent bonds with different atomic and molecular groups - epoxies, amines, PFPA. It is shown that this functionalization leads to an opening in the graphene’s band gap on order of tens meV, but also leads to reduction of electrical conductivity. We also discuss the influence of charge exchange between the functionalizing molecule and graphene’s conjugated electrons on electron transport properties.

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Influence Of Permanent Dipole And Dynamic Core-Electron Polarization On Tunneling Ionization Of Polar Molecules, Van-Hung Hoang, Song-Feng Zhao, Van-Hoang Le, Anh-Thu Le Feb 2017

Influence Of Permanent Dipole And Dynamic Core-Electron Polarization On Tunneling Ionization Of Polar Molecules, Van-Hung Hoang, Song-Feng Zhao, Van-Hoang Le, Anh-Thu Le

Physics Faculty Research & Creative Works

We present a detailed theoretical investigation on strong-field ionization of polar (CO and NO) as well as nonpolar molecules (N₂, O₂, and CO₂). Our results indicate that accounting for the Stark correction in the molecular tunneling ionization theory leads to overall fairly good agreements with numerical solutions of the time-dependent Schrödinger equation. Furthermore, we show that the effect of dynamic core-electron polarization, in general, has a weak influence on the angle-dependent ionization probability. However, in the case of CO we confirm the recent finding by B. Zhang, J. Yuan, and Z. Zhao [Phys. Rev. Lett. 111, 163001 (2013)PRLTAO0031-900710.1103/PhysRevLett.111.163001] that accounting …

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Selective Oxygen Atom Insertion Into An Aryl-Palladium Bond, Ava Behnia, Paul D. Boyle, Johanna M. Blacquiere, Richard J. Puddephatt Aug 2016

Selective Oxygen Atom Insertion Into An Aryl-Palladium Bond, Ava Behnia, Paul D. Boyle, Johanna M. Blacquiere, Richard J. Puddephatt

Chemistry Publications

The chemistry of a palladium(II) complex containing both an alkyl- and an aryl-palladium bond is reported. The reaction of [Pd(CH2CMe2C6H4)(MesN=CHCH=NMes)] with bromine or iodine leads to reductive elimination of 1,1-dimethylcyclobutabenzene with formation of [PdX2(MesN=CHCH=NMes)] (X = Br, I). However, the reaction with hydrogen peroxide gives [Pd(CH2CMe2C6H4O)(MesN=CHCH=NMes)] by overall oxygen atom insertion into the aryl-palladium rather than the alkyl-palladium bond. This complex [Pd(CH2CMe2C6H4O)(MesN=CHCH=NMes)] reacts with bromine, iodine, or hydrogen peroxide to give 3,3-dimethyl-2,3-dihydrobenzofuran and the corresponding complex [PdX2(MesN=CHCH=NMes)]. The mechanisms of reaction and basis for selectivity are discussed. The results support the view that oxygen atom insertion is a mechanistically viable …

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Probing And Extracting The Structure Of Vibrating Sf₆ Molecules With Inner-Shell Photoelectrons, Ngoc-Ty Nguyen, R. R. Lucchese, C. D. Lin, Anh-Thu Le Jun 2016

Probing And Extracting The Structure Of Vibrating Sf₆ Molecules With Inner-Shell Photoelectrons, Ngoc-Ty Nguyen, R. R. Lucchese, C. D. Lin, Anh-Thu Le

Physics Faculty Research & Creative Works

We propose a scheme for probing the structure of vibrating molecules with photoelectrons generated from ultrashort soft-x-ray pulses. As an example we analyze below-100-eV photoelectrons liberated from the S(2p) orbital of vibrating SF₆ molecules to image very small structural changes of molecular vibration. In particular, photoionization cross sections and photoelectron angular distributions (PAD) at nonequilibrium geometries can be retrieved accurately with photoelectrons near the shape resonance at 13 eV. This is achieved with a pump-probe scheme, in which the symmetric stretch mode is first Raman excited predominantly by a relatively short laser pulse and then later probed at different time …

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Orion's Veil. Iv. H2 Excitation And Geometry, N. P. Abel, Gary J. Ferland, C. R. O'Dell, Thomas H. Troland Mar 2016

Orion's Veil. Iv. H2 Excitation And Geometry, N. P. Abel, Gary J. Ferland, C. R. O'Dell, Thomas H. Troland

Physics and Astronomy Faculty Publications

The foreground Veil of material that lies in front of the Orion Nebula is the best studied sample of the interstellar medium because we know where it is located, how it is illuminated, and the balance of thermal and magnetic energy. In this work, we present high-resolution STIS observations toward the Trapezium, with the goal of better understanding the chemistry and geometry of the two primary Veil layers, along with ionized gas along the line of sight. The most complete characterization of the rotational/vibrational column densities of H2 in the almost purely atomic components of the Veil are presented, …

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Analytical Model For Calibrating Laser Intensity In Strong-Field-Ionization Experiments, Song-Feng. Zhao, Anh-Thu Le, Cheng Jin, Xu Wang, C. D. Lin Feb 2016

Analytical Model For Calibrating Laser Intensity In Strong-Field-Ionization Experiments, Song-Feng. Zhao, Anh-Thu Le, Cheng Jin, Xu Wang, C. D. Lin

Physics Faculty Research & Creative Works

The interaction of an intense laser pulse with atoms and molecules depends extremely nonlinearly on the laser intensity. Yet experimentally there still exists no simple reliable methods for determining the peak laser intensity within the focused volume. Here we present a simple method, based on an improved Perelomov-Popov-Terent'ev model, that would allow the calibration of laser intensities from the measured ionization signals of atoms or molecules. The model is first examined by comparing ionization probabilities (or signals) of atoms and several simple diatomic molecules with those from solving the time-dependent Schrödinger equation. We then show the possibility of using this …

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The Jcmt Nearby Galaxies Legacy Survey – X. Environmental Effects On The Molecular Gas And Star Formation Properties Of Spiral Galaxies, Angus Mok, C. D. Wilson, J. Golding, B. E. Warren, F. P. Israel, S. Serjeant, J. H. Knapen, José R. Sánchez-Gallego, P. Barmby, G. J. Bendo, E. Rosolowsky, P. Van Der Werf Jan 2016

The Jcmt Nearby Galaxies Legacy Survey – X. Environmental Effects On The Molecular Gas And Star Formation Properties Of Spiral Galaxies, Angus Mok, C. D. Wilson, J. Golding, B. E. Warren, F. P. Israel, S. Serjeant, J. H. Knapen, José R. Sánchez-Gallego, P. Barmby, G. J. Bendo, E. Rosolowsky, P. Van Der Werf

Physics and Astronomy Faculty Publications

We present a study of the molecular gas properties in a sample of 98 H I – flux selected spiral galaxies within ∼25 Mpc, using the CO J = 3 − 2 line observed with the James Clerk Maxwell Telescope. We use the technique of survival analysis to incorporate galaxies with CO upper limits into our results. Comparing the group and Virgo samples, we find a larger mean H2 mass in the Virgo galaxies, despite their lower mean H I mass. This leads to a significantly higher H2 to H I ratio for Virgo galaxies. Combining our data …

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