Physical Sciences and Mathematics Commons^™

Data From: Boron-Made N2: Realization Of A Bb Triple Bond In The B2al3- Cluster, Alexander I. Boldyrev, Nikita Fedik

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Project reports B2Al3- cluster, which mimics triple bond N2 molecule.

239-30k, Scott Brande

RockDoc - 3D Rock Models

Model created by Dr. Scott Brande

Rock formed May 2021 during eruption of mantle-sourced magma from Fagradalsfjall volcano in the valley of Geldingadalir, Iceland. Many thanks to Ben Smith and Danny Smith for collecting the sample under the fall of hot debris. Sample size about 6 cm.

Data From: A Sandwich-Type Cluster Containing Ge@Pd3 Planar Fragment Flanked By Aromatic Nonagermanide Caps, Alexander I. Boldyrev, Nikolay Tkachenko

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Sandwich-type clusters with the planar fragment containing a heterometallic sheet have remained elusive. In this work, we introduce the [K(2,2,2-crypt)]4{(Ge9)2[η6-Ge(PdPPh3)3]} complex that contains a heterometallic sandwich fragment. The title compound is structurally characterized by means of single-crystal X-ray diffraction, which reveals the presence of an unusual heteroatomic metal planar fragment Ge@Pd3. The planar fragment contains a rare formal zerovalent germanium core and a peculiar bonding mode of sp2-Ge@(PdPPh3)3 trigonal planar structure, whereas the nonagermanide fragments act as capping ligands. The chemical bonding pattern of the planar fragment consists of three 2c-2e Pd-Ge σ-bonds attaching Pd atoms to the core Ge …

Data From: Chemical Bonding Analysis Of Excited States Using The Adaptive Natural Density Partitioning Method, Alexander I. Boldyrev, Nikolay Tkachenko

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A novel approach to chemical bond analysis for excited states has been developed. Using an extended adaptive natural density partitioning method (AdNDP) as implemented in AdNDP 2.0 code, we obtained chemically intuitive bonding patterns for the excited states of H2O, B5+, and C2H4+ molecules. The deformation pathway in the excited states could be easily predicted based on the analysis of the chemical bond pattern. We expect that this new method of chemical bonding analysis would be very helpful for photochemistry, photoelectron spectroscopy, electron spectroscopy and other chemical applications that involved excited states.

Data From: Novel Strongly Correlated Europium Superhydrides, Alexander I. Boldyrev, Nikolay Tkachenko

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We conducted a joint experimental–theoretical investigation of the high-pressure chemistry of europium polyhydrides at pressures of 86–130 GPa. We discovered several novel magnetic Eu superhydrides stabilized by anharmonic effects: cubic EuH9, hexagonal EuH9, and an unexpected cubic (Pm3n) clathrate phase, Eu8H46. Monte Carlo simulations indicate that cubic EuH9 has antiferromagnetic ordering with TN of up to 24 K, whereas hexagonal EuH9 and Pm3n-Eu8H46 possess ferromagnetic ordering with TC = 137 and 336 K, respectively. The electron–phonon interaction is weak in all studied europium hydrides, and their magnetic ordering excludes s-wave superconductivity, except, perhaps, for distorted pseudohexagonal EuH9. The equations of …

Data From: Stability, Electronic, And Optical Properties Of Two-Dimensional Phosphoborane, Alexander I. Boldyrev, Nikolay Tkachenko

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The structure and properties of two-dimensional phosphoborane sheets were computationally investigated using Density Functional Theory calculations. The calculated phonon spectrum and band structure point to dynamic stability and allowed characterization of the predicted two-dimensional material as a direct-gap semiconductor with a band gap of ~1.5 eV. The calculation of the optical properties showed that the two-dimensional material has a relatively small absorptivity coefficient. The parameters of the mechanical properties characterize the two-dimensional phosphoborane as a relatively soft material, similar to the monolayer of MoS2. Assessment of thermal stability by the method of molecular dynamics indicates sufficient stability of the predicted …

Data From: Computational Prediction Of The Low-Temperature Ferromagnetic Semiconducting 2d Sin Monolayer, Alexander I. Boldyrev, Nikolay Tkachenko

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Since the discovery of graphene, 2D materials have captured the minds of scientists because of their attractive and unique electronic properties. In particular, magnetic 2D materials have become a subject of extensive discussions today. Using density functional theory calculations, it is shown that 2D SiN sheet (built out of nonmetallic main group atoms) is a ferromagnetic semiconducting material with a magnetic moment 1 μB per unit cell and an indirect bandgap of 1.55 eV. Calculated phonon spectrum and conducted ab initio molecular dynamics simulation reveal thermal and dynamical stability of the designed material. It is shown that the ferromagnetic state …

Dataset For: Multiple Local Σ-Aromaticity Of Nonagermanide Clusters, Alexander I. Boldyrev, Nikolay Tkachenko

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Nonagermanide clusters are widely used in inorganic synthesis and are actively studied by experimentalists and theoreticians. However, chemical bonding of such versatile species is still not completely understood. In our work we deciphered a bonding pattern for various experimentally obtained nonagermanide species. We localized the electron density via the AdNDP algorithm for the model structures ([Ge9]4−, [Ge9{P(NH2)2}3]−, Cu[Ge9{P(NH2)2}3] and Cu(NHC)[Ge9{P(NH2)2}3]) and obtained a simple and chemically intuitive bonding pattern which can explain the variety of active sites and the existence of both D3h and C4v geometries for such clusters. Moreover, the [Ge9]4− core is found to be a unique example …

Data From: Dibridged, Monobridged, Vinylidene-Like, And Linear Structures For The Alkaline Earth Dihydrides Be2h2, Mg2h2, Ca2h2, Sr2h2, And Ba2h2. Proposals For Observations, Alexander I. Boldyrev, Nikolay Tkachenko

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This research reports a search for peculiar monobridged structures of the E2H2 molecules (E = Be, Mg, Ca, Sr, Ba). For Be2H2 and Mg2H2, the monobridged geometry is not an equilibrium but rather a transition state between the vinylidene-like structure and the global minimum HE–EH linear geometry. However, for Ca2H2, Sr2H2, and Ba2H2, this situation changes significantly; the linear structure is no longer the global minimum but lies higher in energy than two other equilibria, the dibridged and monobridged structures. The planar dibridged structures of both Sr2H2 and Ba2H2 should be observable via IR spectroscopy. Although the remarkable monobridged structures …

Data For: Record Low Ionization Potentials Of Alkali Metal Complexes With Crown Ethers And Cryptands, Alexander I. Boldyrev, Nikolay Tkachenko

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Electronic properties of series of alkali metals complexes with crown ethers and cryptands were studied via DFT hybrid functionals. For [M([2.2.2]crypt)] (M=Li, Na, K) extremely low (1.70–1.52 eV) adiabatic ionization potentials were found. Such low values of ionization energies are significantly lower than those of alkali metal atoms. Thus, the investigated complexes can be defined as superalkalis. As a result, our investigation opens up new directions in the designing of chemical species with record low ionization potentials and extends the explanation of the ability of the cryptates and alkali crown ether complexes to stabilize multiple charged Zintl ions.

Data From: Structure And Bonding In [Sb@In8sb12]3− And [Sb@In8sb12]5−, Alexander I. Boldyrev, Nikolay Tkachenko

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We report the characterization of the compound [K([2.2.2]crypt)]4[In8Sb13], which proves to contain a 1:1 mixture of [Sb@In8Sb12]3− and [Sb@In8Sb12]5−. The tri-anion displays perfect Th symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In3+ centers in a cube. The gas-phase potential energy surface of the penta-anion has eight equivalent minima where the extra pair of electrons is localized on one In+ center, and these minima are linked by low-lying transition states where the electron pair is delocalized over two adjacent centers. The best fit to the electron density is obtained from a model where the structure …

Data From: All-Metal Σ-Antiaromaticity In Dimeric Cluster Anion {[Cuge9mes]2}4−, Alexander I. Boldyrev, Nikolay Tkachenko

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In this work, we report a dimeric cluster anion, {[CuGe9Mes]2}4−, which was isolated as the [K(2,2,2-crypt)]+ salt and characterized by using single-crystal X-ray diffraction and ESI mass spectroscopy. The title cluster represents the first locally σ-antiaromatic compound in the solid state, as well as the first heteroatomic antiaromatic compound.

Data From: Σ-Aromaticity-Induced Stabilization Of Heterometallic Supertetrahedral Clusters [Zn6ge16]4− And [Cd6ge16]4−, Alexander I. Boldyrev, Nikolay Tkachenko

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In this work, the largest heterometallic supertetrahedral clusters, [Zn6Ge16]4− and [Cd6Ge16]4−, were directly self-assembled through highly-charged [Ge4]4− units and transition metal cations, in which 3-center–2-electron σ bonding in Ge2Zn or Ge2Cd triangles plays a vital role in the stabilization of the whole structure. The cluster structures have an open framework with a large central cavity of diameter 4.6 Å for Zn and 5.0 Å for Cd, respectively. Time-dependent HRESI-MS spectra show that the larger clusters grow from smaller components with a single [Ge4]4− and ZnMes2 units. Calculations performed at the DFT level indicate a very large HOMO–LUMO energy gap in …

Double Polarisation Observable G For Single Pion Photoproduction From The Proton, N. Zachariou, D. P. Watts, J. Mcandrew, L. Zana, M. Bashkanov, I. I. Strakovsky, R. Workman, A. V. Sarantsev, V. Nikonov, K. P. Adhikari, S. Adhikari, M. J. Amaryan, G. Angelini, W. R. Armstrong, H. Atac, N. A. Baltzell, L. Barion, M. Battaglieri, I. Bedlinskiy, F. Benmokhtar, Steffen Strauch, Et. Al.

Faculty Publications

We report measurements of π⁺ and π⁰ meson photoproduction from longitudinally spin-polarised protons by an energy tagged (0.73-2.3 GeV) and linearly polarised photon beam. A close to complete solid angle coverage for the reaction products was provided by the CEBAF Large Acceptance Spectrometer at Jefferson Laboratory. The double-polarisation observable G is extracted from Maximum Likelihood fits to the data, enabling the first accurate determination for the reaction γ p → π⁺n, while also significantly extending the kinematic coverage for γ p → π⁰ p. This large data set provides an important constraint on the properties …

Dataset For Characterization Of ‘Cool’ And ‘Warm’ White Leds, Edward Navarre

SIUE Faculty Research, Scholarship, and Creative Activity

The emission properties of “cool” and “warm” white LEDs were studied. The suitability of pulse-width modulation as a method to control LED brightness was examined. Both types of LED demonstrated emission standard deviation minima at a PWM frequency greater than 2000 Hz. The functional wavelength ranges of the LEDs were approximated using the linearity of brightness as a function of pulse-width modulation duty-cycle and the root mean squared deviation from mean for absorbance measurements. Both LED types demonstrated good stability in absorbance measurements over long operation times. The “warm” LED demonstrated a broader range of wavelengths useful for spectrophotometry. This …

Black Soldier Fly-Composted Organic Fertilizer Enhances Growth, Yield, And Nutrient Quality Of Three Key Vegetable Crops In Sub-Saharan Africa, Abel O. Anyega, Nicholas K. Korir, Dennis Beesigamukama, Ghemoh J. Changeh, Kiatoko Nkoba, Sevgan Subramanian, Joop J.A. Van Loon, Marcel Dicke, Chrysantus M. Tanga

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Worldwide, French beans (Phaseolus vulgaris L.), tomato (Solanum lycopersicum L.), and kales (Brassica oleracea L. var. acephala) are considered economically important food crops. There is a rapid decline in their yield due to severe soil degradation. Thus, high commercial fertilizer inputs are crucial, though they remain expensive and inaccessible to resource poor farmers. We investigated the comparative performance of composted black soldier fly frass fertilizer (BSFFF), conventionally composted brewer's spent grain (BSG), commercial organic fertilizer (Evergrow), and mineral [nitrogen, phosphorus, and potassium (NPK)] fertilizer on growth, yield, N use efficiency, and nutritional quality (crude protein, crude fiber, crude fats, ash, …

Landscape-Scale Biogeographic Distribution Analysis Of The Whitefly, Bemisia Tabaci (Gennadius, 1889) In Kenya, Bester Tawona Mudereri, Emily Kimathi, Tavengwa Chitata, Moleseng Claude Moshobane, Elfatih M. Abdel-Rahman

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Understanding the drivers of habitat use and the suitability of landscape patches by invasive insect species is crucial in their control and management. This simplifies the comprehension of the processes driving invasive insect population dynamics, their functioning, and potential disturbance within their introduced ecosystems. The whitefly, Bemisia tabaci (Gennadius, 1889), is ranked among the world’s 100 most invasive insect pests and is a major threat to many important cash and staple food crops. In this study, we identified levels and areas at risk of the invasive B. tabaci at a landscape scale in Kenya using elevation, land surface temperature, land …

Farm‐Scale Assessment Of Maize–Pigeonpea Productivity In Northern Tanzania, E. Mugi-Ngenga, S. Zingore, L. Bastiaans, N. P.R. Anten, K. E. Giller

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Little is known about productivity of smallholder maize–pigeonpea intercropping systems in sub-Saharan Africa. We conducted a survey of 277 farm households in Northern Tanzania to assess socio-economic factors, field management characteristics, and their association with productivity of maize–pigeonpea intercrops. On each farm, crop assessments were focused on a field that the farmer identified as most important for food supply. Variables associated with yields were evaluated using linear regression and regression classification. Biomass production ranged between 1.0 and 16.6 for maize, and between 0.2 and 11.9 t ha−1 for pigeonpea (at maize harvest). The corresponding grain yields ranged between 0.1 and …

Coexistence Of Honeybees With Distinct Mitochondrial Haplotypes And Hybridised Nuclear Genomes On The Comoros Islands, Louis Allan Okwaro, Elliud Muli, Steven Maina Runo, H. Michael G. Lattorff

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The honeybee, Apis mellifera, is a globally distributed species that has spread both naturally and by humans across the globe resulting in many natural and secondary contact zones. The geographic isolation of honeybees is likely to contribute to genetic differentiation. Secondary contact has resulted in hybridization at the nuclear genome, but replacement of mitochondrial. Here, we used a mitochondrial marker and 19 microsatellite markers to test for the variations in the mitochondrial and nuclear genomes of honeybee populations on the Comoros islands. We used samples of 160 workers for mtDNA analysis and 288 workers from 16 colonies spread across the …

Replication Data For: Study Of Methane Migration In The Shallow Subsurface From A Gas Pipe Leak, Kathleen Smits

Earth & Environmental Sciences Datasets - Archive

With the increased use of natural gas, safety and environmental concerns from underground leaking natural gas pipelines are becoming more widespread. What is not well understood in leakage incidents is how the soil conditions affect gas migration behavior, making it difficult to estimate the gas distribution. To shed light on these concerns, an increased understanding of subsurface methane migration after gas release is required to support efficient leak response and effective use of available technologies. In this study, three field-scale experiments were performed at the Methane Emission Technology Evaluation Center in Colorado State University to investigate the effect of soil …

Digital Appendix Of Masters Thesis "Constraining Deformation Mechanisms Of Damage Zones: A Case Study Of The Shallow San Andreas Fault At Elizabeth Lake, Southern California, James P. Evans, Caroline Studnicky

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We performed macroscopic, optical petrographic, scanning electron microscopy, and geochemical analyses on rock core acquired across the San Andreas Fault at Elizabeth Lake, California, in order to understand the distribution and accommodation of fault-related slip and energy within the shallow damage zone of this continental scale strike-slip fault. We characterized the deformation structures, alteration textures, and elemental variabilities to constrain the properties of the uppermost ~2 km fault-related damage zone at this site. We identified evidence for coseismic slip in the form of pulverized rocks, injection veins, clay-clast aggregates, and pseudotachylyte, and aseismic slip through calcite twins, dilatant vein fills, …

Ultrahigh Resolution Ote-Ms Data For Wildfire-Influenced Tar Ball Aerosol From The Pacific Northwest, Matthew Brege, Simeon Schum, Lynn Mazzoleni

Michigan Tech Research Data

This dataset and the methods used to obtain it are described in Chapter 4 of "EXTREME MOLECULAR DIVERSITY IN BIOMASS BURNING ATMOSPHERIC ORGANIC AEROSOL OBSERVED THROUGH ULTRAHIGH RESOLUTION MASS SPECTROMETRY" a Dissertation prepared by Matthew Brege and submitted as a Doctoral Thesis. Access this associated work here: https://doi.org/10.37099/mtu.dc.etdr/927

Briefly, two samples of ambient aerosol were collected in the Pacific Northwest of the United States in 2017 which were heavily influenced by atmospheric tar balls. The acetonitrile soluble extracts of the aerosol filters were analyzed using ultrahigh resolution Orbitrap mass spectrometry (OTE-MS) using positive and negative modes of electrospray ionization as …

Reeling In New Antibiotics: Synthesis And Antimicrobial Susceptibility Testing Of Zinc-Binding Clavanins From Styela Clava (Sea Squirt), Eduardo Badillo-Colberg

Honors Scholar Theses

Clavanins have been a quite rarely studied antimicrobial peptide (AMP) family. Though the data in the few studies published on the matter and in theoretical experimental data presented by the Wang lab in their peptide library creation [14], in that the members of this family could potentially be quite effective novel antimicrobial candidates. Among those that have been targets of studies, Clavanin A has been at the forefront of this endeavor of finding effective novel antimicrobial peptides[14]. In these aforementioned studies, Clavanin A has been shown to be quite effective against many different bacterial strains, which begs the question as …

Taipei Taiwan - 1993

World Data - Asia

Relevant Publications

Environmental Science & Technology Publication (1995)

Seoul Korea - 1993

World Data - Asia

Relevant Publications

Environmental Science & Technology Publication (1995)

Leicester United Kingdom

World Data - Europe

Relevant Publications

Environmental Science & Technology Publication (1995)

Lisbon Portugal - 1994

World Data - Europe

Relevant Publications

Environmental Science & Technology Publication (1995)

Monterrey Mexico - 1995

World Data - North America

Relevant Publications

Environmental Science & Technology Publication (1997)

Final Report

Tokyo Japan - 1995

World Data - Asia

Relevant Publications

Environmental Science & Technology Publication (1995)

Malaysia - 1995

World Data - Asia

Relevant Publications

Environmental Science & Technology Publication (1995)