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Articles 31 - 60 of 1176
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Characterizations And Reliability Measures Of The Generalized Log Burr Xii Distribution, Fiaz Ahmad Bhatti, Gholamhossein G. Hamedani, Azeem Ali, Sedigheh Mirzaei Salehabadi, Munir Ahmad
Characterizations And Reliability Measures Of The Generalized Log Burr Xii Distribution, Fiaz Ahmad Bhatti, Gholamhossein G. Hamedani, Azeem Ali, Sedigheh Mirzaei Salehabadi, Munir Ahmad
Mathematical and Statistical Science Faculty Research and Publications
In this paper, we derive the generalized log Burr XII (GLBXII) distribution [2] from the generalized Burr-Hatke differential equation. We characterize the GLBXII distribution via innovative techniques. We derive various reliability measures (series and parallel). We also authenticate the potentiality of the GLBXII model via economics applications. The applications of characterizations and reliability measures of the GLBXII distribution in different disciplines of science will be profitable for scientists.
In Situ Activated Co3–XNiXO4 As A Highly Active And Ultrastable Electrocatalyst For Hydrogen Generation, Kailu Guo, Yantao Wang, Junfeng Huang, Min Lu, Hua Li, Yong Peng, Pinxian Xi, Haoli Zhang, Jier Huang, Siyu Lu, Cailing Xu
In Situ Activated Co3–XNiXO4 As A Highly Active And Ultrastable Electrocatalyst For Hydrogen Generation, Kailu Guo, Yantao Wang, Junfeng Huang, Min Lu, Hua Li, Yong Peng, Pinxian Xi, Haoli Zhang, Jier Huang, Siyu Lu, Cailing Xu
Chemistry Faculty Research and Publications
The spinel Co3O4 has emerged as a promising alternative to noble-metal-based electrocatalysts for electrochemical water electrolysis in alkaline medium. However, pure Co3O4, despite having high activity in anodic water oxidation, remains inactive toward the hydrogen evolution reaction (HER). Here, a Ni-doped Co3O4(Co3–xNixO4) prepared by a simple method exhibits favorable HER activity and stability (>300 h, whether in 1 M KOH or the realistic 30 wt % KOH solution) after in situ electrochemical activation, outperforming almost all of the oxide-based electrocatalysts. More …
Efficient Method For An Approximate Treatment Of The Coriolis Effect In Calculations Of Quantum Dynamics And Spectroscopy, With Application To Scattering Resonances In Ozone, Igor Gayday, Dmitri Babikov
Efficient Method For An Approximate Treatment Of The Coriolis Effect In Calculations Of Quantum Dynamics And Spectroscopy, With Application To Scattering Resonances In Ozone, Igor Gayday, Dmitri Babikov
Chemistry Faculty Research and Publications
A numerical approach is developed to capture the effect of rotation–vibration coupling in a practically affordable way. In this approach only a limited number of adjacent rotational components are considered to be coupled, while the couplings to other rotational components are neglected. This partially coupled (PC) approach permits to reduce the size of Hamiltonian matrix significantly, which enables the calculations of ro-vibrational states above dissociation threshold (scattering resonances) for large values of total angular momentum. This method is employed here to reveal the role of the Coriolis effect in the ozone formation reaction at room temperature, dominated by large values …
Rapid Entry Into Masters In Computing Program For Non-Majors, Gary S. Krenz, Thomas Kaczmarek, John C. Moyer
Rapid Entry Into Masters In Computing Program For Non-Majors, Gary S. Krenz, Thomas Kaczmarek, John C. Moyer
Mathematical and Statistical Science Faculty Research and Publications
The COSMIC: Change Opportunity - Start Masters in Computing graduate curriculum initiative strives to provide a rapid entry pathway to a professional Master of Science (MS) degree for individuals who do not have an undergraduate degree in computing, but who wish to cross over to a career in the computing field. The goal of our curriculum is to minimize the time students spend preparing for graduate study and maximize experiences relevant for work after graduation. The COSMIC curriculum initiative is similar in concept to other post-baccalaureate conversion programs. However, customization of the COSMIC bridge course and curriculum pathway makes it …
Needles In A Haystack: How Pooling Can Control Error Rates In Noisy Tests, Arockia David Roy Kulandai, J. Stella, John Rose, Thomas Schwarz
Needles In A Haystack: How Pooling Can Control Error Rates In Noisy Tests, Arockia David Roy Kulandai, J. Stella, John Rose, Thomas Schwarz
Computer Science Faculty Research and Publications
Testing many individuals for a reasonably rare condition using imperfect, time consuming, and expensive tests can be facilitated by pooling. Pooling groups samples from different individuals that are then tested for the existence of a pathogen. An individual is diagnosed as a carrier if a threshold of the tests to which the individual contributed samples is positive. Our assumptions dictate a testing strategy that is not adaptive, with the exception of retesting positively diagnosed persons individually. Pooling is a standard proposal to stretch the supply of test kits. We show that it can also be used to control the false …
Comparing Generic And Community-Situated Crowdsourcing For Data Validation In The Context Of Recovery From Substance Use Disorders, Sabirat Rubya, Joseph Numainville, Svetlana Yarosh
Comparing Generic And Community-Situated Crowdsourcing For Data Validation In The Context Of Recovery From Substance Use Disorders, Sabirat Rubya, Joseph Numainville, Svetlana Yarosh
Computer Science Faculty Research and Publications
Targeting the right group of workers for crowdsourcing often achieves better quality results. One unique example of targeted crowdsourcing is seeking community-situated workers whose familiarity with the background and the norms of a particular group can help produce better outcome or accuracy. These community-situated crowd workers can be recruited in different ways from generic online crowdsourcing platforms or from online recovery communities. We evaluate three different approaches to recruit generic and community-situated crowd in terms of the time and the cost of recruitment, and the accuracy of task completion. We consider the context of Alcoholics Anonymous (AA), the largest peer …
Laser Cooling Of Antihydrogen Atoms, C. J. Baker, W. Bertsche, A. Capra, C. Carruth, C. L. Cesar, M. Charlton, A. Christensen, R. Collister, A. Cridland Mathad, S. Eriksson, A. Evans, N. Evetts, J. Fajans, T. Friesen, M. C. Fujiwara, D. R. Gill, P. Grandemange, P. Granum, J. S. Hangst, W. N. Hardy, M. E. Hayden, D. Hodgkinson, E. D. Hunter, C. A. Isaac, M. A. Johnson, J. M. Jones, S. A. Jones, S. Jonsell, A. Khramov, P. Knapp, L. Kurchaninov, N. Madsen, D. Maxwell, J. T. K. Mckenna, S. Menary, J. M. Michan, T. Momose, P. S. Mullan, K. Olchanski, A. Olin, J. Peszka, A. Powell, P. Pusa, C. O. Rasmussen, F. Robicheaux, R. L. Sacramento, M. Sameed, E. Sarid, D. M. Silveira, D, M. Starko, C. So, G. Stutter, Timothy Tharp, A. Thibeault, R. I. Thompson, D. P. Van Der Werf, J. S. Wurtele
Laser Cooling Of Antihydrogen Atoms, C. J. Baker, W. Bertsche, A. Capra, C. Carruth, C. L. Cesar, M. Charlton, A. Christensen, R. Collister, A. Cridland Mathad, S. Eriksson, A. Evans, N. Evetts, J. Fajans, T. Friesen, M. C. Fujiwara, D. R. Gill, P. Grandemange, P. Granum, J. S. Hangst, W. N. Hardy, M. E. Hayden, D. Hodgkinson, E. D. Hunter, C. A. Isaac, M. A. Johnson, J. M. Jones, S. A. Jones, S. Jonsell, A. Khramov, P. Knapp, L. Kurchaninov, N. Madsen, D. Maxwell, J. T. K. Mckenna, S. Menary, J. M. Michan, T. Momose, P. S. Mullan, K. Olchanski, A. Olin, J. Peszka, A. Powell, P. Pusa, C. O. Rasmussen, F. Robicheaux, R. L. Sacramento, M. Sameed, E. Sarid, D. M. Silveira, D, M. Starko, C. So, G. Stutter, Timothy Tharp, A. Thibeault, R. I. Thompson, D. P. Van Der Werf, J. S. Wurtele
Physics Faculty Research and Publications
The photon—the quantum excitation of the electromagnetic field—is massless but carries momentum. A photon can therefore exert a force on an object upon collision1. Slowing the translational motion of atoms and ions by application of such a force2,3, known as laser cooling, was first demonstrated 40 years ago4,5. It revolutionized atomic physics over the following decades6,7,8, and it is now a workhorse in many fields, including studies on quantum degenerate gases, quantum information, atomic clocks and tests of fundamental physics. However, this technique has not yet been applied to antimatter. Here we …
Four Isotope-Labeled Recombination Pathways Of Ozone Formation, Dmitri Babikov, Elizaveta Grushnikova, Igor Gayday, Alexander Teplukhin
Four Isotope-Labeled Recombination Pathways Of Ozone Formation, Dmitri Babikov, Elizaveta Grushnikova, Igor Gayday, Alexander Teplukhin
Chemistry Faculty Research and Publications
A theoretical approach is developed for the description of all possible recombination pathways in the ozone forming reaction, without neglecting any process a priori, and without decoupling the individual pathways one from another. These pathways become physically distinct when a rare isotope of oxygen is introduced, such as 18O, which represents a sensitive probe of the ozone forming reaction. Each isotopologue of O3 contains two types of physically distinct entrance channels and two types of physically distinct product wells, creating four recombination pathways. Calculations are done for singly and doubly substituted isotopologues of ozone, eight rate coefficients …
A New Extended Alpha Power Transformed Family Of Distributions: Properties, Characterizations And An Application To A Data Set In The Insurance Sciences, Zubair Ahmad, Eisa Mahmoudi, Gholamhossein Hamedani
A New Extended Alpha Power Transformed Family Of Distributions: Properties, Characterizations And An Application To A Data Set In The Insurance Sciences, Zubair Ahmad, Eisa Mahmoudi, Gholamhossein Hamedani
Mathematical and Statistical Science Faculty Research and Publications
Heavy tailed distributions are useful for modeling actuarial and financial risk management problems. Actuaries often search for finding distributions that provide the best fit to heavy tailed data sets. In the present work, we introduce a new class of heavy tailed distributions of a special sub-model of the proposed family, called a new extended alpha power transformed Weibull distribution, useful for modeling heavy tailed data sets. Mathematical properties along with certain characterizations of the proposed distribution are presented. Maximum likelihood estimates of the model parameters are obtained. A simulation study is provided to evaluate the performance of the maximum likelihood …
Characterizations Of The Discrete Lindley And Discrete Poisson-Lindley Distributions, Gholamhossein G. Hamedani, Mahrokh Najaf
Characterizations Of The Discrete Lindley And Discrete Poisson-Lindley Distributions, Gholamhossein G. Hamedani, Mahrokh Najaf
Mathematical and Statistical Science Faculty Research and Publications
Certain characterizations of the discrete Lindley and discrete Poisson-Lindley distributions, originally introduced by Bakouch, Jazi and Nadarjah (2014) and Sankaran (1970), respectively, are presented. Al-Babtain, Gemeay and Afify (2020) revisited these distributions and provided estimation methods and actuarial measures as well as their applications in medicine. This short note is intended to complete, in some way, Al-Babtain, Gemeay and Afify (2020)’s work. It should be mentioned that the probability mass functions reported in the two papers mentioned above are not correct. In this note, it will be explained why they are not correct.
Exploring Prospective 1-8 Teachers' Number And Operation Sense In The Context Of Fractions, Marta T. Magiera, Leigh A. Van Den Kieboom
Exploring Prospective 1-8 Teachers' Number And Operation Sense In The Context Of Fractions, Marta T. Magiera, Leigh A. Van Den Kieboom
Mathematical and Statistical Science Faculty Research and Publications
This exploratory study examined prospective elementary teachers’ (PSTs’) number and operation sense (NOS) in the context of solving problems with fractions. Drawing on the existing literature, we identified seven skills that characterize fraction-related NOS. We analyzed 230 responses to 23 tasks completed by 10 PSTs for evidence of PSTs’ use of different fraction-related NOS skills. The analysis revealed that PSTs did not use all seven fraction-related NOS skills to the same extent. PSTs’ responses documented their frequent reasoning about the meaning of symbols and formal mathematical language in the context of fractions. To a lesser extent, PSTs’ responses documented their …
Unraveling A Trifecta Of Weak Non-Covalent Interactions: The Dissociation Energy Of The Anisole-Ammonia 1:1 Complex, John L. Loman, James T. Makuvaza, Damian L. Kokkin, Scott A. Reid
Unraveling A Trifecta Of Weak Non-Covalent Interactions: The Dissociation Energy Of The Anisole-Ammonia 1:1 Complex, John L. Loman, James T. Makuvaza, Damian L. Kokkin, Scott A. Reid
Chemistry Faculty Research and Publications
The anisole-ammonia 1:1 complex is a challenge for both experiment and theory. Early studies supported a non-planar structure, involving a trifecta of weak non-covalent interactions: N-H/O, N-H/π, and C-H/N. The calculated structure and binding energy of the complex proved remarkably sensitive to the level of theory employed. Here, we report the first experimental measurement of the ground state dissociation energy of the complex, and derive an excited (S1) state dissociation energy that is in excellent agreement with the cutoff observed in the experimental excitation spectrum. Results are compared with previous predictions and new calculations based on benchmarked Density …
The Electronic Properties Of Ni(Pnn) Pincer Complexes Modulate Activity In Catalytic Hydrodehalogenation Reactions, Denan Wang, James R. Gardinier
The Electronic Properties Of Ni(Pnn) Pincer Complexes Modulate Activity In Catalytic Hydrodehalogenation Reactions, Denan Wang, James R. Gardinier
Chemistry Faculty Research and Publications
Three chloronickel(II) complexes of PNN‐ pincer ligands with pyrazolyl and diphenylphosphino donors appended to different arms of diarylamido anchors were prepared and fully characterized. The three derivatives (1‐OMe, 1‐Me, 1‐CF3) differ only by the identity of the para‐aryl substituent on the pyrazolyl arm with 1‐OMe being 310 mV easier to oxidize than 1‐CF3. All three complexes are competent catalysts for hydrodehalogenation reactions of 1‐bromooctane and a variety of aryl halides in dimethylacetamide using NaBH4 as both base and hydride source. Comparative studies using diverse substrates showed that catalytic activity correlates with electron donor properties; …
Iron(Iii)-Bipyridine Incorporated Metal–Organic Frameworks For Photocatalytic Reduction Of Co2 With Improved Performance, Yuan-Ping Wei, Sizhuo Yang, Peng Wang, Jin-Han Guo, Jier Huang, Wei-Yin Sun
Iron(Iii)-Bipyridine Incorporated Metal–Organic Frameworks For Photocatalytic Reduction Of Co2 With Improved Performance, Yuan-Ping Wei, Sizhuo Yang, Peng Wang, Jin-Han Guo, Jier Huang, Wei-Yin Sun
Chemistry Faculty Research and Publications
Metal–organic frameworks (MOFs) represent an emerging class of platforms to assemble single site photocatalysts for artificial photosynthesis. In this work, we report a new CO2 reduction photocatalyst (UiO-68-Fe-bpy) based on a robust Zr(IV)-MOF platform with incorporated Fe(bpy)Cl3 (bpy refers to the 4′-methyl-[2,2′-bipyridine] moiety) via amine–aldehyde condensation. We show that this hybrid catalyst can reduce CO2 to form CO under visible light illumination with excellent selectivity and enhanced activity with respect to its parent MOF and corresponding homogeneous counterpart. Using steady state and transient absorption (TA) spectroscopy, we show that the enhanced photocatalytic activity of UiO-68-Fe-bpy is attributed …
P450 Cyp17a1 Variant With A Disordered Proton Shuttle Assembly Retains Peroxo-Mediated Lyase Efficiency, Yilin Liu, Ilia G. Denisov, Yelena V. Grinkova, Stephen G. Silgar, James R. Kincaid
P450 Cyp17a1 Variant With A Disordered Proton Shuttle Assembly Retains Peroxo-Mediated Lyase Efficiency, Yilin Liu, Ilia G. Denisov, Yelena V. Grinkova, Stephen G. Silgar, James R. Kincaid
Chemistry Faculty Research and Publications
Human cytochrome P450 CYP17A1 first catalyzes hydroxylation at the C17 position of either pregnenolone (PREG) or progesterone (PROG), and a subsequent C17−C20 bond scission to produce dehydroepiandrosterone (DHEA) or androstenedione (AD). In the T306A mutant, replacement of the Threonine 306 alcohol functionality, essential for efficient proton delivery in the hydroxylase reaction, has only a small effect on the lyase activity. In this work, resonance Raman spectroscopy is employed to provide crucial structural insight, confirming that this mutant, with its disordered proton shuttle, fails to generate essential hydroxylase pathway intermediates, accounting for the loss in hydroxylase efficiency. Significantly, …
Probing The Magnetic Anisotropy Of Co(Ii) Complexes Featuring Redox-Active Ligands, Praveen Kumar, Daniel J. Santa Lucia, Kinga Kaniewska-Laskowska, Sergey Lindeman, Andrew Ozarowski, J. Krzystek, Mykhaylo Ozerov, Joshua Telser, John F. Berry, Adam T. Fiedler
Probing The Magnetic Anisotropy Of Co(Ii) Complexes Featuring Redox-Active Ligands, Praveen Kumar, Daniel J. Santa Lucia, Kinga Kaniewska-Laskowska, Sergey Lindeman, Andrew Ozarowski, J. Krzystek, Mykhaylo Ozerov, Joshua Telser, John F. Berry, Adam T. Fiedler
Chemistry Faculty Research and Publications
Coordination complexes that possess large magnetic anisotropy (otherwise known as zero-field splitting, ZFS) have possible applications in the field of magnetic materials, including single molecule magnets (SMMs). Previous studies have explored the role of coordination number and geometry in controlling the magnetic anisotropy and SMM behavior of high-spin (S = 3/2) Co(II) complexes. Building upon these efforts, the present work examines the impact of ligand oxidation state and structural distortions on the spin states and ZFS parameters of pentacoordinate Co(II) complexes. The five complexes included in this study (1–5) have the general formula, [Co(TpPh2 …
Copper-Catalyzed Formal Transfer Hydrogenation/Deuteration Of Aryl Alkynes, Samantha E. Sloane, Albert Reyes, Zoua Pa Vang, Lingzi Li, Kiera T. Behlow, Joseph R. Clark
Copper-Catalyzed Formal Transfer Hydrogenation/Deuteration Of Aryl Alkynes, Samantha E. Sloane, Albert Reyes, Zoua Pa Vang, Lingzi Li, Kiera T. Behlow, Joseph R. Clark
Chemistry Faculty Research and Publications
A copper-catalyzed reduction of alkynes to alkanes and deuterated alkanes is described under transfer hydrogenation and transfer deuteration conditions. Commercially available alcohols and silanes are used interchangeably with their deuterated analogues as the hydrogen or deuterium sources. Transfer deuteration of terminal and internal aryl alkynes occurs with high levels of deuterium incorporation. Alkyne-containing complex natural product analogues undergo transfer hydrogenation and transfer deuteration selectively, in high yield. Mechanistic experiments support the reaction occurring through a cis-alkene intermediate and demonstrate the possibility for a regioselective alkyne transfer hydrodeuteration reaction.
Efficient Filters For Geometric Intersection Computations Using Gpu, Yiming Liu, Satish Puri
Efficient Filters For Geometric Intersection Computations Using Gpu, Yiming Liu, Satish Puri
Computer Science Faculty Research and Publications
Geometric intersection algorithms are fundamental in spatial analysis in Geographic Information System (GIS). Applying high performance computing to perform geometric intersection on huge amount of spatial data to get real-time results is necessary. Given two input geometries (polygon or polyline) of a candidate pair, we introduce a new two-step geospatial filter that first creates sketches of the geometries and uses it to detect workload and then refines the sketches by the common areas of sketches to decrease the overall computations in the refine phase. We call this filter PolySketch-based CMBR (PSCMBR) filter. We show the application of this filter in …
Ion Pairing Versus Solvation Of Dinitrobenzene Anions In Room-Temperature Ionic Liquids (Rtils): Vibrational Signatures Of Rtil–Substrate Interactions, Abderrahman Atifi, Piotr J. Mak, Michael D. Ryan
Ion Pairing Versus Solvation Of Dinitrobenzene Anions In Room-Temperature Ionic Liquids (Rtils): Vibrational Signatures Of Rtil–Substrate Interactions, Abderrahman Atifi, Piotr J. Mak, Michael D. Ryan
Chemistry Faculty Research and Publications
The mechanism of solvation of ions by ionic liquids is more complex than solvation in most molecular solvents as the ionic liquid itself provides the counter ion. Solvation and ion pairing of anionic substrates in room-temperature ionic liquids (RTILs) were investigated using resonance Raman spectroscopy and DFT calculations. The purpose of this study was to differentiate between the formation of discrete cation/anion structures and a double-layer cloud of counter ions without specific atomic interactions between the ionic species. In acetonitrile/RTIL mixtures, the radical anion and dianion of dinitrobenzene (DNB) are stabilized by RTILs through solvation and ion pairing. The formation …
Solving Complex Eigenvalue Problems On A Quantum Annealer With Applications To Quantum Scattering Resonances, Alexander Teplukhin, Brian K. Kendrick, Dmitri Babikov
Solving Complex Eigenvalue Problems On A Quantum Annealer With Applications To Quantum Scattering Resonances, Alexander Teplukhin, Brian K. Kendrick, Dmitri Babikov
Chemistry Faculty Research and Publications
Quantum computing is a new and rapidly evolving paradigm for solving chemistry problems. In previous work, we developed the Quantum Annealer Eigensolver (QAE) and applied it to the calculation of the vibrational spectrum of a molecule on the D-Wave quantum annealer. However, the original QAE methodology was applicable to real symmetric matrices only. For many physics and chemistry problems, the diagonalization of complex matrices is required. For example, the calculation of quantum scattering resonances can be formulated as a complex eigenvalue problem where the real part of the eigenvalue is the resonance energy and the imaginary part is proportional to …
Unravelling A Long-Lived Ligand-To-Metal Cluster Charge Transfer State In Ce–Tcpp Metal Organic Frameworks, Sizhou Yang, Wenhui Hu, James Nayakuchena, Christian Fiankor, Cunming Liu, Eli Diego Kinigstein, Jian Zhang, Xiaoyi Zhang, Jier Huang
Unravelling A Long-Lived Ligand-To-Metal Cluster Charge Transfer State In Ce–Tcpp Metal Organic Frameworks, Sizhou Yang, Wenhui Hu, James Nayakuchena, Christian Fiankor, Cunming Liu, Eli Diego Kinigstein, Jian Zhang, Xiaoyi Zhang, Jier Huang
Chemistry Faculty Research and Publications
Metal organic frameworks (MOFs) have emerged as promising photocatalytic materials for solar energy conversion. However, a fundamental understanding of light harvesting and charge separation (CS) dynamics in MOFs remains underexplored, yet they are key factors that determine the efficiency of photocatalysis. Herein, we report the design and CS dynamics of the Ce–TCPP MOF using ultrafast spectroscopic methods.
Distance Dependent Energy Transfer Dynamics From A Molecular Donor To A Zeolitic Imidazolate Framework Acceptor, Wenhui Hu, Fan Yang, Nick Pietraszak, Jing Gu, Jier Huang
Distance Dependent Energy Transfer Dynamics From A Molecular Donor To A Zeolitic Imidazolate Framework Acceptor, Wenhui Hu, Fan Yang, Nick Pietraszak, Jing Gu, Jier Huang
Chemistry Faculty Research and Publications
Zeolitic Imidazolate frameworks (ZIFs) have been demonstrated as promising light harvesting and photocatalytic materials for solar energy conversion. To facilitate their application in photocatalysis, it is essential to develop a fundamental understanding of their light absorption properties and energy transfer dynamics. In this work, we report distance-dependent energy transfer dynamics from a molecular photosensitizer (RuN3) to ZIF-67, where the distance between RuN3 and ZIF-67 is finely tuned by depositing an ultrathin Al2O3 layer on the ZIF-67 surface using an atomic layer deposition (ALD) method. We show that energy transfer time decreases with increasing distance between RuN3 and …
Solving The Conundrum: Widespread Proteins Annotated For Urea Metabolism In Bacteria Are Carboxyguanidine Deiminases Mediating Nitrogen Assimilation From Guanidine, Nicholas O. Schneider, Lambros J. Tassoulas, Danyun Zeng, Amanda J. Laseke, Nicholas J. Reiter, Lawrence P. Wackett, Martin St. Maurice
Solving The Conundrum: Widespread Proteins Annotated For Urea Metabolism In Bacteria Are Carboxyguanidine Deiminases Mediating Nitrogen Assimilation From Guanidine, Nicholas O. Schneider, Lambros J. Tassoulas, Danyun Zeng, Amanda J. Laseke, Nicholas J. Reiter, Lawrence P. Wackett, Martin St. Maurice
Chemistry Faculty Research and Publications
Free guanidine is increasingly recognized as a relevant molecule in biological systems. Recently, it was reported that urea carboxylase acts preferentially on guanidine, and consequently, it was considered to participate directly in guanidine biodegradation. Urea carboxylase combines with allophanate hydrolase to comprise the activity of urea amidolyase, an enzyme predominantly found in bacteria and fungi that catalyzes the carboxylation and subsequent hydrolysis of urea to ammonia and carbon dioxide. Here, we demonstrate that urea carboxylase and allophanate hydrolase from Pseudomonas syringae are insufficient to catalyze the decomposition of guanidine. Rather, guanidine is decomposed to ammonia through the combined activities of …
Computationally-Guided Investigation Of Dual Amine/Pi Lewis Acid Catalysts For Direct Additions Of Aldehydes And Ketones To Unactivated Alkenes And Alkynes, Eric Greve, Jacob D. Porter, Chris Dockendorff
Computationally-Guided Investigation Of Dual Amine/Pi Lewis Acid Catalysts For Direct Additions Of Aldehydes And Ketones To Unactivated Alkenes And Alkynes, Eric Greve, Jacob D. Porter, Chris Dockendorff
Chemistry Faculty Research and Publications
Dual amine/pi Lewis acid catalyst systems have been reported for intramolecular direct additions of aldehydes/ketones to unactivated alkynes and occasionally alkenes, but related intermolecular reactions are rare and not presently of significant synthetic utility, likely due to undesired coordination of enamine intermediates to the metal catalyst. We reasoned that bulky metal ligands and bulky amine catalysts could minimize catalyst poisoning and could facilitate certain examples of direct intermolecular additions of aldehydes/ketones to alkenes/alkynes. Density Functional Theory (DFT) calculations were performed that suggested that pyridine-2,6-bis(oxazoline) (PyBOX)-Pt(II) catalysts for alkene/alkyne activation could be combined with MacMillan's imidazolidinone organocatalyst for aldehyde/ketone activation to …
Resonance Raman Spectroscopic Studies Of Peroxo And Hydroperoxo Intermediates In Lauric Acid (La)-Bound Cytochrome P450 119, Remigio Usai, Daniel Kaluka, Piotr J. Mak, Yilin Liu, James R. Kincaid
Resonance Raman Spectroscopic Studies Of Peroxo And Hydroperoxo Intermediates In Lauric Acid (La)-Bound Cytochrome P450 119, Remigio Usai, Daniel Kaluka, Piotr J. Mak, Yilin Liu, James R. Kincaid
Chemistry Faculty Research and Publications
Cytochromes P450 bind and cleave dioxygen to generate a potent intermediate compound I, capable of hydroxylating inert hydrocarbon substrates. Cytochrome P450 119, a bacterial cytochrome P450 that serves as a good model system for the study of the intermediate states in the P450 catalytic cycle. CYP119 is found in high temperature and sulfur rich environments. Though the natural substrate and redox partner are still unknown, a potential application of such thermophilic P450s is utilizing them as biocatalysts in biotechnological industry; e.g., the synthesis of organic compounds otherwise requiring hostile environments like extremes of pH or temperature. In the present work …
Mqct: User-Ready Program For Calculations Of Inelastic Scattering Of Two Molecules, Alexander Semenov, Bikramaditya Mandal, Dmitri Babikov
Mqct: User-Ready Program For Calculations Of Inelastic Scattering Of Two Molecules, Alexander Semenov, Bikramaditya Mandal, Dmitri Babikov
Chemistry Faculty Research and Publications
A program named MQCT is developed for calculations of rotationally and vibrationally inelastic scattering of molecules using the mixed quantum/classical theory approach. Calculations of collisions between two general asymmetric top rotors are now possible, which is a feature unavailable in other existing codes. Vibrational states of diatomic molecules can also be included in the basis set expansion, to carry out calculations of ro-vibrational excitation and quenching. Minimal input for the code assumes several defaults and is very simple, easy to set-up and run by non-experts. Multiple options, available for expert calculations, are listed in the Supplemental Information. The code is …
Probing Cooperativity In C–H⋯N And C–H⋯Π Interactions: Dissociation Energies Of Aniline⋯(Ch4)N (N = 1, 2) Van Der Waals Complexes From Resonant Ionization And Velocity Mapped Ion Imaging Measurements, James Makuvaza, John L. Loman, Damian L. Kokkin, Scott Reid
Probing Cooperativity In C–H⋯N And C–H⋯Π Interactions: Dissociation Energies Of Aniline⋯(Ch4)N (N = 1, 2) Van Der Waals Complexes From Resonant Ionization And Velocity Mapped Ion Imaging Measurements, James Makuvaza, John L. Loman, Damian L. Kokkin, Scott Reid
Chemistry Faculty Research and Publications
Recent studies of the weakly bound anisole⋯CH4 complex found a dual mode of binding, featuring both C/H⋯π and C/H⋯O noncovalent interactions. In this work, we examine the dissociation energies of related aniline⋯(CH4)n (n = 1, 2) van der Waals clusters, where both C/H⋯π and C/H⋯N interactions are possible. Using a combination of theory and experiments that include mass-selected two-color resonant two-photon ionization spectroscopy, two-color appearance potential (2CAP) measurements, and velocity-mapped ion imaging (VMI), we derive the dissociation energies of both complexes in the ground (S0), excited (S1), and cation radical (D …
Silver(I) And Copper(I) Complexes Of Semi‐Bulky Nitrogen‐Confused C‐Scorpionates, Denan Wang, Fathiya Jahan, Kristin J. Meise, Sergey Lindeman, James R. Gardinier
Silver(I) And Copper(I) Complexes Of Semi‐Bulky Nitrogen‐Confused C‐Scorpionates, Denan Wang, Fathiya Jahan, Kristin J. Meise, Sergey Lindeman, James R. Gardinier
Chemistry Faculty Research and Publications
Two new sterically demanding nitrogen‐confused C‐scorpionate ligands with a bis(3,5‐diisopropylpyrazol‐1‐yl)methyl group bound to the 3‐ position of a normal pyrazole (HLiPr2) or an N‐toluenesulfonyl pyrazole (TsLiPr2) have been prepared. Reactions between the ligands (xLiPr2) and silver trifluoromethanesulfonate, AgOTf, gave four new compounds of the types [Ag(xLiPr2)](OTf) (x = Ts, 1a; x = H, 2a) or [Ag(xLiPr2)2](OTf) (x = Ts, 1b; x = H, 2b) depending on the initial metal:ligand ratio. Similarly, the reactions with [Cu(CH3CN)4](PF6 …
Electron Ratchets: State Of The Field And Future Challenges, Bryan Lau, Ofer Kedem
Electron Ratchets: State Of The Field And Future Challenges, Bryan Lau, Ofer Kedem
Chemistry Faculty Research and Publications
Electron ratchets are non-equilibrium electronic devices that break inversion symmetry to produce currents from non-directional and random perturbations, without an applied net bias. They are characterized by strong parameter dependence, where small changes in operating conditions lead to large changes in the magnitude and even direction of the resulting current. This high sensitivity makes electron ratchets attractive research subjects, but leads to formidable challenges in their deeper study, and particularly to their useful application. This perspective reviews the progress that was made in the field starting from the first experimental electron ratchets in the late 1990s, and how the field …
Catalytic Carbon–Carbon Bond Activation Of Saturated And Unsaturated Carbonyl Compounds Via Chelate-Assisted Coupling Reaction With Indoles, Nuwan Asanka Pannilawithana, Chae S. Yi
Catalytic Carbon–Carbon Bond Activation Of Saturated And Unsaturated Carbonyl Compounds Via Chelate-Assisted Coupling Reaction With Indoles, Nuwan Asanka Pannilawithana, Chae S. Yi
Chemistry Faculty Research and Publications
The chelate assistance strategy was devised to promote a highly regioselective catalytic C–C bond activation reaction of saturated and unsaturated carbonyl compounds. The cationic Ru–H complex 1 was found to be an effective catalyst for mediating the coupling reaction of 1,2-disubstituted indoles with α,β-unsaturated aldehydes and ketones, in which the regioselective Cα–Cβ activation of the carbonyl substrates has been achieved in forming the 3-alkylindole products. The analogous coupling reaction of indoles with saturated aldehydes and ketones directly led to the Cα–Cβ cleavage of the carbonyl substrates in forming the 3-alkylindole products. The coupling reaction …