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Articles 121 - 150 of 172
Full-Text Articles in Physical Chemistry
Syntheses And Electrochemical Performances Of Li4Ti5O12 Anode Materials For Lithium Ion Battery, Yong-Long Zhang, Xue-Bu Hu, Yao-Qiong Wang, Dong-Hai Huang
Syntheses And Electrochemical Performances Of Li4Ti5O12 Anode Materials For Lithium Ion Battery, Yong-Long Zhang, Xue-Bu Hu, Yao-Qiong Wang, Dong-Hai Huang
Journal of Electrochemistry
Series of spinel lithium titanate (Li4Ti5O12) materials were synthesized by one-step solid-state reaction using lithium acetate and TiO2 as raw materials under different temperatures (750/800/850 °C) and atmospheres (N2/air). The as-prepared Li4Ti5O12 materials were investigated by thermogravimetric analysis, X-ray diffraction, scanning electron microscopy, cyclic voltammotry and charge-discharge test to analyze their crystal structures, microstructures and electrochemical performances. The results show that the Li4Ti5O12（L-800N）material obtained at 800 °C under nitrogen atmosphere exhibited better electrochemical performance and smaller particle size. The initial …
Unraveling Structures Of Protection Ligands On Gold Nanoparticle Au68(Sh)32, Wen Wu Xu, Yi Gao, Xiao Cheng Zeng
Unraveling Structures Of Protection Ligands On Gold Nanoparticle Au68(Sh)32, Wen Wu Xu, Yi Gao, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
New low-energy atomic structures of the thiolate-protected gold nanoparticle Au68(SH)32 are uncovered, where the atomic positions of the Au atoms are taken from the recent single-particle transmission electron microscopy measurement by Kornberg and co-workers, whereas the pattern of thiolate ligands on the gold core is attained on the basis of the generic formulation (or rule) of the “divide and protect” concept. Four distinct low-energy isomers, Iso1 to Iso4, whose structures all satisfy the generic formulation, are predicted. Density-functional theory optimization indicates that the four isomers are all lower in energy by 3 to 4 eV than the …
A Maltose-Binding Protein Fusion Construct Yields A Robust Crystallography Platform For Mcl1, Matthew C. Clifton, David M. Dranow, Alison Leed, Ben Fulroth, James W. Fairman, Jan Abendroth, Kateri A. Atkins, Ellen Wallace, Dazhong Fan, Guoping Xu, Z. J. Ni, Douglas S. Daniels, John Van Drie, Guo Wei, Alex B. Burgin, Todd R. Golub, Brian K. Hubbard, Michael H. Serrano-Wu
A Maltose-Binding Protein Fusion Construct Yields A Robust Crystallography Platform For Mcl1, Matthew C. Clifton, David M. Dranow, Alison Leed, Ben Fulroth, James W. Fairman, Jan Abendroth, Kateri A. Atkins, Ellen Wallace, Dazhong Fan, Guoping Xu, Z. J. Ni, Douglas S. Daniels, John Van Drie, Guo Wei, Alex B. Burgin, Todd R. Golub, Brian K. Hubbard, Michael H. Serrano-Wu
Chemistry Faculty Publications
Crystallization of a maltose-binding protein MCL1 fusion has yielded a robust crystallography platform that generated the first apo MCL1 crystal structure, as well as five ligand-bound structures. The ability to obtain fragment-bound structures advances structure-based drug design efforts that, despite considerable effort, had previously been intractable by crystallography. In the ligand-independent crystal form we identify inhibitor binding modes not observed in earlier crystallographic systems. This MBP-MCL1 construct dramatically improves the structural understanding of well-validated MCL1 ligands, and will likely catalyze the structure-based optimization of high affinity MCL1 inhibitors.
Strong Influence Of Coadsorbate Interaction On Co Desorption Dynamics On Ru(0001) Probed By Ultrafast X-Ray Spectroscopy And Ab Initio Simulations, H. Xin, Jerry L. Larue, H. Öberg, M. Beye, M. Dell'angela, J. J. Turner, J. Gladh, M. L. Ng, J. A. Sellberg, S. Kaya, G. Mercurio, F. Hieke, D. Nordlund, W. F. Schlotter, G. L. Dakovski, M. P. Minitti, A. Föhlisch, M. Wolf, W. Wurth, H. Ogasawara, J. K. Nørskov, H. Öström, L. G. M. Pettersson, A. Nilsson, F. Abild-Pedersen
Strong Influence Of Coadsorbate Interaction On Co Desorption Dynamics On Ru(0001) Probed By Ultrafast X-Ray Spectroscopy And Ab Initio Simulations, H. Xin, Jerry L. Larue, H. Öberg, M. Beye, M. Dell'angela, J. J. Turner, J. Gladh, M. L. Ng, J. A. Sellberg, S. Kaya, G. Mercurio, F. Hieke, D. Nordlund, W. F. Schlotter, G. L. Dakovski, M. P. Minitti, A. Föhlisch, M. Wolf, W. Wurth, H. Ogasawara, J. K. Nørskov, H. Öström, L. G. M. Pettersson, A. Nilsson, F. Abild-Pedersen
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
We show that coadsorbed oxygen atoms have a dramatic influence on the CO desorption dynamics from Ru(0001). In contrast to the precursor-mediated desorption mechanism on Ru(0001), the presence of surface oxygen modifies the electronic structure of Ru atoms such that CO desorption occurs predominantly via the direct pathway. This phenomenon is directly observed in an ultrafast pump-probe experiment using a soft x-ray free-electron laser to monitor the dynamic evolution of the valence electronic structure of the surface species. This is supported with the potential of mean force along the CO desorption path obtained from density-functional theory calculations. Charge density distribution …
A Bracketing Method For Proton Affinity Measurements Of Dehydro-And Didehydropyridines, Guannan Li
A Bracketing Method For Proton Affinity Measurements Of Dehydro-And Didehydropyridines, Guannan Li
Open Access Theses
Proton affinity (PA) is a fundamental property that is related to the structure and reactivity of a molecule. Currently, very few experimental PA values are available for organic radicals and none for biradicals. Equilibrium methods cannot be used for these measurements. The traditional bracketing method is based on monitoring reactions of different reference bases with known proton affinities with the protonated analyte for the occurrence of exothermic proton transfer to determine the upper and lower limits of proton affinity. However, the energy deposited into the precursor ions upon CAD when forming protonated radicals may cause endothermic proton transfer reactions occur …
Quantification Of Molecular Aggregation Equilibria Using Spectroscopic Measurements And Random Mixing Modeling, Blake M. Rankin
Quantification Of Molecular Aggregation Equilibria Using Spectroscopic Measurements And Random Mixing Modeling, Blake M. Rankin
Open Access Dissertations
Molecular aggregation equilibria, such as the binding of ligands to a central solute molecule, are prevalent throughout biological processes and energy storage devices. However, both the sign and magnitude of hydrophobic and ionic interactions remains a subject of theoretical debate, and has yet to be experimentally determined. Here, Raman vibrational spectroscopy is combined with multivariate curve resolution (Raman-MCR) to experimentally quantify both the number of hydrophobic contacts between alcohol molecules in water and the affinity of ions for molecular hydrophobic interfaces. Furthermore, a generalized theoretical model is developed based on random statistics in which it is assumed that the concentration …
Mass Spectrometric Characterization Of Peptide Radical Ions And Implication For Radical Chemistry, Lei Tan
Mass Spectrometric Characterization Of Peptide Radical Ions And Implication For Radical Chemistry, Lei Tan
Open Access Dissertations
Gas-phase radical ion chemistry has attracted increasing research interest from the mass spectrometry (MS) society because it provides new capabilities in bio-analysis which often complements traditional MS methods developed from even-electron ions. Fundamental studies of biomolecule related radical species are essential to broadening the scope of radical chemistry and pushing the frontiers of its analytical applications. This dissertation mainly discusses the gas-phase chemistry of peptide sulfinyl radicals (-SO·), which has been rarely studied before. In order to establish an effective research approach, a method that can generate site-specific peptide sulfinyl radical ion has been developed. This method is based on …
Optical Laser-Induced Co Desorption From Ru(0001) Monitored With A Free-Electron X-Ray Laser: Dft Prediction And X-Ray Confirmation Of A Precursor State, H. Öberg, J. Gladh, M. Dell'angela, T. Anniyev, M. Beye, R. Coffee, A. Föhlisch, T. Katayama, S. Kaya, Jerry L. Larue, A. Møgelhøj, D. Nordlund, H. Ogasawara, W. F. Schlotter, J. A. Sellberg, F. Sorgenfrei, J. J. Turner, M. Wolf, W. Wurth, H. Öström, A. Nilsson, J. K. Nørskov, L. G. M. Pettersson
Optical Laser-Induced Co Desorption From Ru(0001) Monitored With A Free-Electron X-Ray Laser: Dft Prediction And X-Ray Confirmation Of A Precursor State, H. Öberg, J. Gladh, M. Dell'angela, T. Anniyev, M. Beye, R. Coffee, A. Föhlisch, T. Katayama, S. Kaya, Jerry L. Larue, A. Møgelhøj, D. Nordlund, H. Ogasawara, W. F. Schlotter, J. A. Sellberg, F. Sorgenfrei, J. J. Turner, M. Wolf, W. Wurth, H. Öström, A. Nilsson, J. K. Nørskov, L. G. M. Pettersson
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
We present density functional theory modeling of time-resolved optical pump/X-ray spectroscopic probe data of CO desorption from Ru(0001). The BEEF van der Waals functional predicts a weakly bound state as a precursor to desorption. The optical pump leads to a near-instantaneous (< 100 fs) increase of the electronic temperature to nearly 7000 K. The temperature evolution and energy transfer between electrons, substrate phonons and adsorbate is described by the two-temperature model and found to equilibrate on a timescale of a few picoseconds to an elevated local temperature of ~ 2000 K. Estimating the free energy based on the computed potential of mean force along the desorption path, we find an entropic barrier to desorption (and by time-reversal also to adsorption). This entropic barrier separates the chemisorbed and precursor states, and becomes significant at the elevated temperature of the experiment (~ 1.4 eV at 2000 K). Experimental pump-probe X-ray absorption/X-ray emission spectroscopy indicates population of a precursor state to desorption upon laser-excitation of the system (Dell'Angela et al., 2013). Computing spectra along the desorption path confirms the picture of a weakly bound transient state arising from ultrafast heating of the metal substrate.
Electrochemical Monitoring Of Cell Wall-Regulated Transient Extracellular Oxidative Burst From Single Plant Cells, Jun-Tao Liu, Yan-Ling Liu, Zhi Cheng, Shi-Jing Chen, Wei-Hua Huang
Electrochemical Monitoring Of Cell Wall-Regulated Transient Extracellular Oxidative Burst From Single Plant Cells, Jun-Tao Liu, Yan-Ling Liu, Zhi Cheng, Shi-Jing Chen, Wei-Hua Huang
Journal of Electrochemistry
Oxidative burst by rapid, transient generation of reactive oxygen species (ROS) is a fundamental process for plant disease defense and signal transduction. ROS can be protective or toxic depending on their concentrations, and critical balance between ROS production and scavenging is regulated by complex and perfect mechanisms in plant cells. However, the process of rapid and transient ROS burst from plant cells and their regulatory mechanisms are far from being completely understood, owing to the methodological obstacles in real-time monitoring such a fast process. In this work, we showed the application of microelectrode electrochemistry with high spatiotemporal resolution to monitor …
Novel Dna Electrochemical Biosensor For K-Ras Point Mutation Detection Based On Dna Polymerase I, Li-Qing Lin, Cheng-Fei Zhao, Zhou-Qian Jiang, Shao-Huang Weng, Xiao-Lan Xie, Xin-Hua Lin
Novel Dna Electrochemical Biosensor For K-Ras Point Mutation Detection Based On Dna Polymerase I, Li-Qing Lin, Cheng-Fei Zhao, Zhou-Qian Jiang, Shao-Huang Weng, Xiao-Lan Xie, Xin-Hua Lin
Journal of Electrochemistry
In this article, we developed a novel DNA electrochemical sensor for obtaining a current-time curve based on DNA polymerase I. The capture probes were fixed on the Au electrode by Au interacting with -SH, and then hybridized with the K-ras mutant target DNA as far as one base before the mutation site. After hybridizing the K-ras mutant or wild target DNA, the resulting assembly reacted with the dUTP-biotin in the presence of DNA polymerase I. Then avidin-HRP combined the dUTP-biotin on the electrode. The proposed electrode was applied for detection in TMB solution by electrochemical technology. The experimental results showed …
A Novel Nitrite Sensing Electrode Based On Au/Fe3O4/Chitosan Nanocomposite, Ying Dong, Yong Wang, Huan-Huan Xing, Jian-Ying Qu
A Novel Nitrite Sensing Electrode Based On Au/Fe3O4/Chitosan Nanocomposite, Ying Dong, Yong Wang, Huan-Huan Xing, Jian-Ying Qu
Journal of Electrochemistry
A novel nitrite sensing electrode based on gold nanoparticles and iron oxides (Fe3O4) magnetic nanoparticles was fabricated with chitosan as the protective film on glassy carbon matrix. Experiment results showed that the sensing electrode exhibited good electrocatalytic activity toward oxidation of nitrite, and the oxidation peak current increased linearly with the concentration of nitrite varying from 5.0×10-6 to 2.0×10-3 mol·L-1 (R=0.9996) with a detection limit of 7.1×10-7 mol·L-1 (S/N=3). The sensing electrode exhibited good sensitivity, selectivity and repeatability.
Electrochemiluminescence Assay Based On Bipolar Electrode For Bioanalysis, Mei-Sheng Wu, Jing-Juan Xu, Hong-Yuan Chen
Electrochemiluminescence Assay Based On Bipolar Electrode For Bioanalysis, Mei-Sheng Wu, Jing-Juan Xu, Hong-Yuan Chen
Journal of Electrochemistry
Bipolar electrodes (BPEs) are electronic conductors which are usually embedded into microchannels. The potential difference at the BPE/solution interface is obtained by applying a voltage at the two ends of the microchannel. When it reaches a critical value, the redox reaction takes place at both poles of the BPE simultaneously. Compared with other detection methods, the electrochemiluminescence (ECL) platform based on BPE possesses the advantages of concentration enrichment, high sensitivity, low cost, portable sensor system, no need for a light source, which is quite suitable for bioanalysis. This paper reviews the ECL-BPE strategy for bioanalysis and proposes the future research …
Electrochemiluminescence Biosensors Based On The Signal Amplification Of Co-Reactants, Hai-Jun Wang, Li-Juan Xiao, Ying He, Xin-Ya Jiang, Ya-Li Yuan, Ying Zhuo, Ya-Qin Chai, Ruo Yuan
Electrochemiluminescence Biosensors Based On The Signal Amplification Of Co-Reactants, Hai-Jun Wang, Li-Juan Xiao, Ying He, Xin-Ya Jiang, Ya-Li Yuan, Ying Zhuo, Ya-Qin Chai, Ruo Yuan
Journal of Electrochemistry
Using co-reactants to enhance the luminous efficiency of luminophores is a common, convenient and effective method in the construction of the electrochemiluminescence (ECL) biosensors. However, the different methods of introducing co-reactants in the construction of the ECL biosensors will bring different amplification effects. In this review, several signal amplification methods through co-reactants are summarized: 1) Adding the co-reactants directly into the detection solution; 2) Immobilizing the co-reactants onto the electrode surface; 3) Using enzymatic reaction to generate co-reactants in situ around the electrode surface. And then, the outlook of the ECL signal amplification strategy is proposed on those bases.
An Enzymatic Ethanol/O2 Biofuel Cell Powered By Commercial Vodka Fuel, Yi-Ming Yan, Lan-Qun Mao
An Enzymatic Ethanol/O2 Biofuel Cell Powered By Commercial Vodka Fuel, Yi-Ming Yan, Lan-Qun Mao
Journal of Electrochemistry
This study demonstrates the performance of a new type alcohol/O2 biofuel cell assembled by using alcohol dehydrogenase (ADH) and bilirubin oxidase (BOD) as the biocatalysts of the bioanode and the biocathode for the bioelectrocatalytic oxidation of alcohol and reduction of oxygen, respectively. To construct the bioanode and the biocathode, single-walled carbon nanotubes (SWCNTs) were used. In the bioanode, SWCNTs were used as the supporting materials for both methylene green (MG) which was used as the electrocatalyst for the oxidation of NADH and ADH. The as-constructed MG/ADH/SWCNTs-based bioanode exhibits a good activity toward the bioelectrocatalytic oxidation of ethanol. In the …
Sensitive Detection Of Hydroxyl Radical Based On Silver-Enhanced Gold Nanoparticle Label, Yan Yang, Peng Yu, Xiao-Hua Zhang, Jin-Hua Chen
Sensitive Detection Of Hydroxyl Radical Based On Silver-Enhanced Gold Nanoparticle Label, Yan Yang, Peng Yu, Xiao-Hua Zhang, Jin-Hua Chen
Journal of Electrochemistry
A novel DNA-based electrochemical sensor has been successfully constructed for sensitive detection of hydroxyl radical (·OH) based on the silver-enhanced gold nanoparticle label. Thiolated DNA1 was firstly immobilized on the gold electrode through Au—S bonds. The ·OH generated from Fenton reaction could induce serious oxidative damage of the DNA1 layer on the electrode surface. Then DNA2-functionalized gold nanoparticles (DNA2-AuNPs) were linked on the electrode through the hybridization between DNA2 and undamaged DNA1. Based on the catalytic reduction of silver ion by AuNPs, a silver layer was formed on the surface of AuNPs. The quantitative assay of ·OH was carried out …
A Multi-Channel Electrochemical Immunosensing System With Polyhrp-Based Signal Amplification For The Detection Of Tumor Markers, Wang-Ping Deng, Yan-Zhi Dou, Jing Su, Lin Hao, Shi-Ping Song, Chun-Hai Fan
A Multi-Channel Electrochemical Immunosensing System With Polyhrp-Based Signal Amplification For The Detection Of Tumor Markers, Wang-Ping Deng, Yan-Zhi Dou, Jing Su, Lin Hao, Shi-Ping Song, Chun-Hai Fan
Journal of Electrochemistry
We have developed a multi-channel electrochemical immunosensing system for the detection of α-fetoprotein (AFP). The sensing system consisted of carbon screen-printed electrode (SPCE) arrays and polyHRP-based signal amplification probes. AFP antigens could bind to both capture antibodies immobilized on electrode arrays ant detection antibodies (anti-AFP IgG developed in rabbit). The anti-rabbit IgG conjugated to poly-horseradish peroxidase were used as a signaling probe to bind to the immuno-complex. The current signals were harvested by a home-made multi-channels electrochemical detector. AFP could be detected in the concentration ranges of 64 pg·mL-1 ~ 250 ng·mL-1. The detection limit was as …
Fabrication And Application Of Cytochrome P450 Electrochemcial Biosensor In Drug Metabolism, Xuan Xu, Ju-Sheng Lu, Song-Qin Liu
Fabrication And Application Of Cytochrome P450 Electrochemcial Biosensor In Drug Metabolism, Xuan Xu, Ju-Sheng Lu, Song-Qin Liu
Journal of Electrochemistry
The process of drug metabolism plays an important role in drug efficacy and toxicity in vivo. Thus, the development of cheap, continent, rapid and high-throughput method for drug metabolism studies has great guiding significance for the design of new drugs, the determination of drug dosage and the detection of clinical drugs. Since the key role played by Cytochrome P450 (CYP450) in phase-I drug reaction, the constructed CYP450 enzyme biosensor can be used for the initial screening of drugs. It is found that the replacement of coenzyme NADPH with an electrode is to provide two electrons demanded in the catalytic reaction. …
Electrochemical Detection Of L-Cysteine Based On Iron Phthalocyanine/Nitrogen-Doped Graphene Modified Electrodes, Jing-Jing Xiao, Hui-Ying Xu, Li Xu, Bao-Hong Liu
Electrochemical Detection Of L-Cysteine Based On Iron Phthalocyanine/Nitrogen-Doped Graphene Modified Electrodes, Jing-Jing Xiao, Hui-Ying Xu, Li Xu, Bao-Hong Liu
Journal of Electrochemistry
In this study, we report a facile method to develop FePc/N-G hybrid modified electrode for the detection of L-cysteine. The electrochemical sensor was characterized by cyclic voltammetry and amperometric response. The sensor exhibited a wider linear range with rapid response which has outperformed pure FePc/GCE, highlighting the important role of nitrogen doped graphene as substrate for improving the electrochemical response property.
Naio4 Oxidation Of Mussel Adhesive Protein Film And Its Corrosion Protection For Mg-1.0ca Alloy, Rui-Qing Hou, Ping-Li Jiang, Shi-Gang Dong, Chang-Jian Lin
Naio4 Oxidation Of Mussel Adhesive Protein Film And Its Corrosion Protection For Mg-1.0ca Alloy, Rui-Qing Hou, Ping-Li Jiang, Shi-Gang Dong, Chang-Jian Lin
Journal of Electrochemistry
The effect of oxidation of mussel adhesive protein (Mefp-1) film on the corrosive resistance for Mg-1.0Ca alloy was investigated by scanning electron microscopy (SEM), atom force microscopy (AFM), electron probe microanalysis (EPMA), Infrared reflection absorption spectroscopy (IRAS) and electrochemical methods. The results showed that the NaIO4 induced oxidation of the pre-formed Mefp-1 film with porous morphology involved structural change of the DOPA group in the protein and resulted in a more uniform film with net-like morphology. The protein film without oxidation had an increasing resistance for the corrosion of Mg-1.0Ca alloy up to 7 days exposure. After oxidation, Epit …
Nanosized Fe2O3 On Three Dimensional Hierarchical Porous Graphene-Like Matrices As High-Performance Anode Material For Lithium Ion Batteries, Qin-Wei Zhang, Yun-Yong Li, Pei-Kang Shen
Nanosized Fe2O3 On Three Dimensional Hierarchical Porous Graphene-Like Matrices As High-Performance Anode Material For Lithium Ion Batteries, Qin-Wei Zhang, Yun-Yong Li, Pei-Kang Shen
Journal of Electrochemistry
Ferric oxide (Fe2O3) as a promising anode material for lithium ion battery is due to its high theoretical capacity (1007 mAh·g-1), earth abundance and low cost. The nanosized Fe2O3 on the three dimensional hierarchical porous graphene-like network (denoted as Fe2O3-3D HPG) has been synthesized by homogeneous precipitation and heat treatment. The 3D HPG can provide a highly conductive structure in conjunction to support well contacted Fe2O3 nanoparticles, and effectively enhance the mechanical strength of the matrices during volume changes, as well as improve the …
Preparation And Properties Of Titanium Based Metal Oxide Electrodes For Ammonia Nitrogen Wastewater Treatment, Xue Li, Meng Xue, Ling Huang, Jun-Tao Li, Shi-Gang Sun
Preparation And Properties Of Titanium Based Metal Oxide Electrodes For Ammonia Nitrogen Wastewater Treatment, Xue Li, Meng Xue, Ling Huang, Jun-Tao Li, Shi-Gang Sun
Journal of Electrochemistry
In this paper, four types of titanium based metal oxides electrodes were prepared by thermal decomposition method: Ti/SnO2+Sb2O3, Ti/SnO2+Sb2O3/SnO2+IrO2, Ti/SnO2+Sb2O3/SnO2+RuO2, Ti/SnO2+Sb2O3/SnO2+CeO2. The XRD results show that CeO2 in Ti/SnO2+Sb2O3/SnO2+CeO2 displayed a good crystal structure, and there was no significant oxygen evolution reaction occurred after electrolytic oxidation. Compared with the other three electrodes, the Ce-doped …
Effects Of Etchants On Surface Morphologies And Electrochemical Performance Of Iro2-Mno2 Anodic Nano-Coatings, Qing-Guo Fan, Zhi-Guo Ye, Hui-Min Meng, Chun-Min Lu
Effects Of Etchants On Surface Morphologies And Electrochemical Performance Of Iro2-Mno2 Anodic Nano-Coatings, Qing-Guo Fan, Zhi-Guo Ye, Hui-Min Meng, Chun-Min Lu
Journal of Electrochemistry
The IrO2-MnO2 anodic nano-coatings were prepared by the traditional thermal decomposition method on the different surfaces of Ti substrates pretreated by different etchants (HCl, H2SO4, C2H2O4 and HF). Surface morphologies and electrochemical performance of the Ti based IrO2-MnO2 anodic coatings were investigated by field emission scanning electron microscopy (FESEM), cyclic voltammetry (CV) and polarization techniques. Analysis showed that the denser IrO2 nano-particles with longer dimensions were obtained at the IrO2-MnO2 anodic coating surfaces on the Ti substrates etched by HF and …
"Probing The Transition State Region In Catalytic Co Oxidation On Ru" Data Files, H. Öström, H. Öberg, H. Xin, Jerry L. Larue, M. Beye, M. Dell'angela, J. Gladh, M. L. Ng, J. A. Sellberg, S. Kaya, G. Mercurio, D. Nordlund, W. F. Schlotter, A. Föhlisch, M. Wolf, W. Wurth, M. Persson, J. K. Nørskov, F. Abild-Pedersen, H. Ogasawara, L. G. M. Pettersson, A. Nilsson
"Probing The Transition State Region In Catalytic Co Oxidation On Ru" Data Files, H. Öström, H. Öberg, H. Xin, Jerry L. Larue, M. Beye, M. Dell'angela, J. Gladh, M. L. Ng, J. A. Sellberg, S. Kaya, G. Mercurio, D. Nordlund, W. F. Schlotter, A. Föhlisch, M. Wolf, W. Wurth, M. Persson, J. K. Nørskov, F. Abild-Pedersen, H. Ogasawara, L. G. M. Pettersson, A. Nilsson
Biology, Chemistry, and Environmental Sciences Faculty Data Sets
Femtosecond x-ray laser pulses are used to probe the CO oxidation reaction on Ru initiated by an optical laser pulse. On a timescale of a few hundred femtoseconds, the optical laser pulse excites motions of CO and O on the surface allowing the reactants to collide and, with a transient close to a picosecond (ps), new electronic states appear in the O K-edge x-ray absorption spectrum. Density functional theory calculations indicate that these result from changes in the adsorption site and bond-formation between CO and O with a distribution of OC—O bond lengths close to the transition state (TS). After …
Probing The Transition State Region In Catalytic Co Oxidation On Ru, H. Öström, H. Öberg, H. Xin, Jerry L. Larue, M. Beye, M. Dell'angela, J. Gladh, M. L. Ng, J. A. Sellberg, S. Kaya, G. Mercurio, D. Nordlund, M. Hantschmann, F. Hieke, D. Kühn, W. F. Schlotter, G. L. Dakovski, J. J. Turner, M. P. Minitti, A. Mitra, S. P. Moeller, A. Föhlisch, M. Wolf, W. Wurth, M. Persson, J. K. Nørskov, F. Abild-Pedersen, H. Ogasawara, L. G. M. Pettersson, A. Nilsson
Probing The Transition State Region In Catalytic Co Oxidation On Ru, H. Öström, H. Öberg, H. Xin, Jerry L. Larue, M. Beye, M. Dell'angela, J. Gladh, M. L. Ng, J. A. Sellberg, S. Kaya, G. Mercurio, D. Nordlund, M. Hantschmann, F. Hieke, D. Kühn, W. F. Schlotter, G. L. Dakovski, J. J. Turner, M. P. Minitti, A. Mitra, S. P. Moeller, A. Föhlisch, M. Wolf, W. Wurth, M. Persson, J. K. Nørskov, F. Abild-Pedersen, H. Ogasawara, L. G. M. Pettersson, A. Nilsson
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
Femtosecond x-ray laser pulses are used to probe the CO oxidation reaction on Ru initiated by an optical laser pulse. On a timescale of a few hundred femtoseconds, the optical laser pulse excites motions of CO and O on the surface allowing the reactants to collide and, with a transient close to a picosecond (ps), new electronic states appear in the O K-edge x-ray absorption spectrum. Density functional theory calculations indicate that these result from changes in the adsorption site and bond-formation between CO and O with a distribution of OC—O bond lengths close to the transition state (TS). After …
Simultaneous Analysis Of The Ballik-Ramsay And Phillips Systems Of C2 And Observation Of Forbidden Transitions Between Singlet And Triplet States, Wang Chen, Kentarou Kawaguchi, Peter F. Bernath, Jian Tang
Simultaneous Analysis Of The Ballik-Ramsay And Phillips Systems Of C2 And Observation Of Forbidden Transitions Between Singlet And Triplet States, Wang Chen, Kentarou Kawaguchi, Peter F. Bernath, Jian Tang
Chemistry & Biochemistry Faculty Publications
6229 lines of the Ballik-Ramsay system (b3Σg--a3Πu) and the Phillips system (A1Πu-X1Σg+) of C2 up to v = 8 and J = 76, which were taken from the literature or assigned in the present work, were analyzed simultaneously by least-squares fitting with 82 Dunham-like molecular parameters and spin-orbit interaction constants between the b3Σg- and X1Σg+ states with a standard deviation of 0.0037 cm-1 for the whole data set. As a …
Wigner High-Electron-Correlation Regime Of Non-Uniform Density Systems: A Quantal-Density-Functional-Theory Study, Douglas Mortimer Achan
Wigner High-Electron-Correlation Regime Of Non-Uniform Density Systems: A Quantal-Density-Functional-Theory Study, Douglas Mortimer Achan
Dissertations, Theses, and Capstone Projects
The Wigner regime of a system of electrons in an external field is characterized by a low electron density and a high electron-interaction energy relative to the kinetic energy. The low correlation regime is in turn described by a high electron density and an electron-interaction energy smaller than the kinetic energy. The Wigner regime of a nonuniform electron density system is investigated via quantal density functional theory (QDFT). Within QDFT, the contributions of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects are separately delineated and explicitly defined. The nonuniform electron density system studied is that …
Multiple-Time Step Ab Initio Molecular Dynamics Based On Two-Electron Integral Screening, Shervin Fatehi, Ryan P. Steele
Multiple-Time Step Ab Initio Molecular Dynamics Based On Two-Electron Integral Screening, Shervin Fatehi, Ryan P. Steele
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
A multiple-timestep ab initio molecular dynamics scheme based on varying the two-electron integral screening method used in Hartree–Fock or density functional theory calculations is presented. Although screening is motivated by numerical considerations, it is also related to separations in the length- and timescales characterizing forces in a molecular system: Loose thresholds are sufficient to describe fast motions over short distances, while tight thresholds may be employed for larger length scales and longer times, leading to a practical acceleration of ab initio molecular dynamics simulations. Standard screening approaches can lead, however, to significant discontinuities in (and inconsistencies between) the energy and …
The Van Der Waals Equation As A Cubic, Carl W. David
The Van Der Waals Equation As A Cubic, Carl W. David
Chemistry Education Materials
The van der Waals (from his thesis of 1873) equation is a cubic in the molar volume. Since this is the first equation of state studied in chemistry more complicated than the ideal gas equation, it is noteworthy that the solution of this cubic is rarely if ever addressed. When (lowering the temperature) the two imaginary roots coalesce with the real root of the van der Waals equation we have the critical point. At Kelvin temperatures below Tc. the equation has three real roots; we explore obtaining those roots to aid in the Maxwell construction required to obtain the vapor …
Rapid Scan Electron Paramagnetic Resonance (Epr) And Digital Epr Development, Zhelin Yu
Rapid Scan Electron Paramagnetic Resonance (Epr) And Digital Epr Development, Zhelin Yu
Electronic Theses and Dissertations
Rapid scan electron paramagnetic resonance (EPR) was developed in the Eaton laboratory at the University of Denver. Applications of rapid scan to wider spectra, such as for immobilized nitroxides, spin-labeled proteins, irradiated tooth and fingernail samples were demonstrated in this dissertation. The scan width has been increased from 55 G to 160 G. The signal to noise (S/N) improvement for slowly tumbling spin-labeled protein samples that is provided by rapid scan EPR will be highly advantageous for biophysical studies. With substantial improvement in S/N by rapid scan, the dose estimation for irradiated tooth enamels became more reliable than …
Probing A Complex Dissociation Energy Surface With Experimental And Theoretical Methods, Hannah Elizabeth Bott
Probing A Complex Dissociation Energy Surface With Experimental And Theoretical Methods, Hannah Elizabeth Bott
Theses, Dissertations and Capstones
Dendrimers are hyperbranched polymers with a tree-like structure that can be tuned for size, shape, and functionality. Dendrimers have exhibited numerous possibilities in chemical and biochemical processes as their use in host-guest systems and controlled gene and drug delivery vehicles. Distinct properties of dendrimers, such as well-defined architecture and high ratio of functional moieties to molecular volume, make these polymers substantially useful for the development of nanomaterials and medicines. It has recently been demonstrated that polypropylene-imine (PPI) dendrimers have specific physical properties that are well suited for many applications. More specifically, the nitrile-terminated dendrimer creates a unique environment that is …