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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electrochemical Doping of Halide Perovskites by Noble Metal Interstitial Cations

Abstract Metal halide perovskites are an attractive class of semiconductors, but it has proven difficult to control their electronic doping by conventional strategies due to screening and compensation by mobile ions or ionic defects. Noble‐metal interstitials represent an under‐studied class of extrinsic defects that plausibly influence many perovskite‐based devices. In this work, doping of metal halide perovskites is studied by electrochemically formed Au + interstitial ions, combining experimental data on devices with a computational analysis of Au + interstitial defects based on density functional theory (DFT). Analysis suggests that Au + cations can be easily formed and migrate through the perovskite bulk via the same sites as iodine interstitials (I i + ). However, whereas I i + compensates n‐type doping by electron capture, the noble‐metal interstitials act as quasi‐stable n‐dopants. Experimentally, voltage‐dependent, dynamic doping by current density–time ( J–t ), electrochemical impedance, and photoluminescence measurements are characterized. These results provide deeper insight into the potential beneficial and detrimental impacts of metal electrode reactions on long‐term performance of perovskite photovoltaic and light‐emitting diodes, as well as offer an alternative doping explanation for the valence switching mechanism of halide‐perovskite‐based neuromorphic and memristive devices.

14 SOLAR ENERGY↗
DOE OSTI2022

Weight function procedure for reduced order fracture analysis of arbitrary flaws in cylindrical pressure vessels

Fracture mechanics calculations using the finite element method can be computationally expensive, which makes them challenging to use in engineering evaluations of flaws in pressure vessels. The weight function (WF) technique is a reduced order fracture modeling method that is widely used to greatly reduce these computational costs. Its computational efficiency is essential for use in probabilistic fracture mechanics evaluations of embrittled nuclear reactor pressure vessels (RPVs), due to the large number of sampled flaws that must be evaluated. Although the WF technique is general, it is typically used only for axis-aligned flaws. Recent discoveries of off-axis flaws in operating nuclear reactors have necessitated detailed simulations of such flaws and the interactions between neighboring flaws. This paper presents a generalized WF approach applicable for analyzing arbitrary flaw geometries in thick-walled cylindrical vessels, including surface-breaking and subsurface flaws, which can either axis-aligned or off-axis, and can account for interactions with other flaws. Herein, this approach is demonstrated on representative simulations of multiple flaw geometries in a RPV subjected to transient loading conditions. In all cases, the WF technique gives good comparison with benchmark results from direct simulation with greatly reduced computational effort.

42 ENGINEERING↗
DOE OSTI2012

Text Mining Improves Prediction of Protein Functional Sites

We present an approach that integrates protein structure analysis and text mining for protein functional site prediction, called LEAP-FS (Literature Enhanced Automated Prediction of Functional Sites). The structure analysis was carried out using Dynamics Perturbation Analysis (DPA), which predicts functional sites at control points where interactions greatly perturb protein vibrations. The text mining extracts mentions of residues in the literature, and predicts that residues mentioned are functionally important. We assessed the significance of each of these methods by analyzing their performance in finding known functional sites (specifically, small-molecule binding sites and catalytic sites) in about 100,000 publicly available protein structures. The DPA predictions recapitulated many of the functional site annotations and preferentially recovered binding sites annotated as biologically relevant vs. those annotated as potentially spurious. The text-based predictions were also substantially supported by the functional site annotations: compared to other residues, residues mentioned in text were roughly six times more likely to be found in a functional site. The overlap of predictions with annotations improved when the text-based and structure-based methods agreed. Our analysis also yielded new high-quality predictions of many functional site residues that were not catalogued in the curated data sources we inspected. We conclude that both DPA and text mining independently provide valuable high-throughput protein functional site predictions, and that integrating the two methods using LEAP-FS further improves the quality of these predictions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Quantifying (dis)agreement between direct detection experiments in a halo-independent way

We propose an improved method to study recent and near-future dark matter direct detection experiments with small numbers of observed events. Our method determines in a quantitative and halo-independent way whether the experiments point towards a consistent dark matter signal and identifies the best-fit dark matter parameters. To achieve true halo independence, we apply a recently developed method based on finding the velocity distribution that best describes a given set of data. For a quantitative global analysis we construct a likelihood function suitable for small numbers of events, which allows us to determine the best-fit particle physics properties of dark matter considering all experiments simultaneously. Based on this likelihood function we propose a new test statistic that quantifies how well the proposed model fits the data and how large the tension between different direct detection experiments is. We perform Monte Carlo simulations in order to determine the probability distribution function of this test statistic and to calculate the p-value for both the dark matter hypothesis and the background-only hypothesis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Skeletal stem cell and bone implant interactions are enhanced by LASER titanium modification

Purpose: To evaluate the osteo-regenerative potential of Titanium (Ti) modified by Light Amplification by Stimulated Emission of Radiation (LASER) beam (Yb-YAG) upon culture with human Skeletal Stem Cells (hSSCs{sup 1}). Methods: Human skeletal cell populations were isolated from the bone marrow of haematologically normal patients undergoing primary total hip replacement following appropriate consent. STRO-1{sup +} hSSC{sup 1} function was examined for 10 days across four groups using Ti discs: i) machined Ti surface group in basal media (Mb{sup 2}), ii) machined Ti surface group in osteogenic media (Mo{sup 3}), iii) LASER-modified Ti group in basal media (Lb{sup 4}) and, iv) LASER-modified Ti group in osteogenic media (Lo{sup 5}). Molecular analysis and qRT-PCR as well as functional analysis including biochemistry (DNA, Alkaline Phosphatase (ALP{sup 6}) specific activity), live/dead immunostaining (Cell Tracker Green (CTG{sup 7})/Ethidium Homodimer-1 (EH-1{sup 8})), and fluorescence staining (for vinculin and phalloidin) were undertaken. Inverted, confocal and Scanning Electron Microscopy (SEM) approaches were used to characterise cell adherence, proliferation, and phenotype. Results: Enhanced cell spreading and morphological rearrangement, including focal adhesions were observed following culture of hSSCs{sup 1} on LASER surfaces in both basal and osteogenic conditions. Biochemical analysis demonstrated enhanced ALP{sup 6} specific activity on the hSSCs{sup 1}-seeded on LASER-modified surface in basal culture media. Molecular analysis demonstrated enhanced ALP{sup 6} and osteopontin expression on titanium LASER treated surfaces in basal conditions. SEM, inverted microscopy and confocal laser scanning microscopy confirmed extensive proliferation and migration of human bone marrow stromal cells on all surfaces evaluated. Conclusions: LASER-modified Ti surfaces modify the behaviour of hSSCs.{sup 1} In particular, SSC{sup 1} adhesion, osteogenic gene expression, cell morphology and cytoskeleton structure were affected. The current studies show Ti LASER modification can enhance the osseointegration between Ti and skeletal cells, with important implications for orthopaedic application. - Highlights: • Bone stem cells on LASER Ti surface display enhanced cell growth and viability. • Bone stem cells on LASER Ti surface exhibit marked biocompatibility. • Human bone stem cells on LASER Ti surface exhibit altered morphology. • LASER Ti enhance osteogenic differentiation of human bone skeletal stem cells. • LASER Ti provides a unique approach to enhance osseointegration with the material.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

On single-crystal total scattering data reduction and correction protocols for analysis in direct space

Data reduction and correction steps and processed data reproducibility in the emerging single-crystal total-scattering-based technique of three-dimensional differential atomic pair distribution function (3D-ΔPDF) analysis are explored. All steps from sample measurement to data processing are outlined using a crystal of CuIr 2 S 4 as an example, studied in a setup equipped with a high-energy X-ray beam and a flat-panel area detector. Computational overhead as pertains to data sampling and the associated data-processing steps is also discussed. Various aspects of the final 3D-ΔPDF reproducibility are explicitly tested by varying the data-processing order and included steps, and by carrying out a crystal-to-crystal data comparison. Situations in which the 3D-ΔPDF is robust are identified, and caution against a few particular cases which can lead to inconsistent 3D-ΔPDFs is noted. Although not all the approaches applied herein will be valid across all systems, and a more in-depth analysis of some of the effects of the data-processing steps may still needed, the methods collected herein represent the start of a more systematic discussion about data processing and corrections in this field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Nuclear Corrections in Neutrino-Nucleus Deep Inelastic Scattering and their Compatibility with Global Nuclear Parton-Distribution-Function Analyses

We perform a global {chi}{sup 2} analysis of nuclear parton distribution functions using data from charged current neutrino-nucleus ({nu}A) deep-inelastic scattering (DIS), charged-lepton-nucleus (l{sup {+-}A}) DIS, and the Drell-Yan (DY) process. We show that the nuclear corrections in {nu}A DIS are not compatible with the predictions derived from l{sup {+-}A} DIS and DY data. We quantify this result using a hypothesis-testing criterion based on the {chi}{sup 2} distribution which we apply to the total {chi}{sup 2} as well as to the {chi}{sup 2} of the individual data sets. We find that it is not possible to accommodate the data from {nu}A and l{sup {+-}A} DIS by an acceptable combined fit. Our result has strong implications for the extraction of both nuclear and proton parton distribution functions using combined neutrino and charged-lepton data sets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

A general framework for removing point-spread function additive systematics in cosmological weak lensing analysis

ABSTRACT Cosmological weak lensing measurements rely on a precise measurement of the shear two-point correlation function (2PCF) along with a deep understanding of systematics that affect it. In this work, we demonstrate a general framework for detecting and modelling the impact of PSF systematics on the cosmic shear 2PCF and mitigating its impact on cosmological analysis. Our framework can detect PSF leakage and modelling error from all spin-2 quantities contributed by the PSF second and higher moments, rather than just the second moments, using the cross-correlations between galaxy shapes and PSF moments. We interpret null tests using the HSC Year 3 (Y3) catalogs with this formalism and find that leakage from the spin-2 combination of PSF fourth moments is the leading contributor to additive shear systematics, with total contamination that is an order-of-magnitude higher than that contributed by PSF second moments alone. We conducted a mock cosmic shear analysis for HSC Y3 and find that, if uncorrected, PSF systematics can bias the cosmological parameters Ωm and S8 by ∼0.3σ. The traditional second moment-based model can only correct for a 0.1σ bias, leaving the contamination largely uncorrected. We conclude it is necessary to model both PSF second and fourth moment contaminations for HSC Y3 cosmic shear analysis. We also reanalyse the HSC Y1 cosmic shear analysis with our updated systematics model and identify a 0.07σ bias on Ωm when using the more restricted second moment model from the original analysis. We demonstrate how to self-consistently use the method in both real space and Fourier space, assess shear systematics in tomographic bins, and test for PSF model overfitting.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Find the Gap: Black Hole Population Analysis with an Astrophysically Motivated Mass Function

We introduce a novel black hole mass function that realistically models the physics of pair-instability supernovae with a minimal number of parameters. Applying this to all events in the LIGO-Virgo Gravitational-Wave Transient Catalog 2 (GWTC-2), we detect a peak at M BHMG = 46$^{+17}_{-6}$ M ⊙ . Repeating the analysis without the black holes from the event GW190521, we find this feature at M BHMG =54± 6 M ⊙ . These results establish the edge of the anticipated "black hole mass gap" at a value compatible with the expectation from standard stellar structure theory. The mass gap manifests itself as a discontinuity in the mass function and is populated by a distinct, less-abundant population of higher-mass black holes. We find that the primary black hole population scales with power-law index -1.95 ± 0.51 (-1.97 ± 0.44) with (without) GW190521, consistent with models of star formation. Using Bayesian techniques, we establish that our mass function fits a new catalog of black hole masses approximately as well as pre-existing phenomenological mass functions. We also remark on the implications of these results for constraining or discovering new phenomena in nuclear and particle physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Method of resource-limited device and device class identification using system and function call tracing techniques, performance, and statistical analysis

Methods for cyber physical systems device classification are provided. A method can include receiving system and function calls and parameters and a device performance index from an unknown CPS device and a device performance index of similar class of CPS devices, calculating an autocorrelation value between different realizations of the system and function calls and parameters of the known CPS device, determining whether the autocorrelation value is greater than a threshold amount, and storing the system and function calls and parameters and the device performance characteristics of the known CPS device in the database. A method can also include calculating a correlation between system and function calls and parameters of an unknown CPS device and known CPS devices classes included in the database, as well as determining whether the maximum correlation is also greater than a threshold amount.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2011

Dynamic proteomic profiling of a unicellular cyanobacterium Cyanothece ATCC51142 across light-dark diurnal cycles

Unicellular cyanobacteria of the genus Cyanothece are recognized for their ability to execute nitrogen (N2)-fixation in the dark and photosynthesis in the light. Systems-wide dynamic proteomic profiling with mass spectrometry (MS) analysis reveals fundamental insights into the control and regulation of these functions. To expand upon the current knowledge of protein expression patterns in Cyanothece ATCC51142, we performed quantitative proteomic analysis using partial ("unsaturated") metabolic labeling and high mass accuracy LC-MS analysis. This dynamic proteomic profiling identified 721 actively synthesized proteins with significant temporal changes in expression throughout the light-dark cycles, of which 425 proteins matched with previously characterized cycling transcripts. The remaining 296 proteins contained a cluster of proteins uniquely involved in DNA replication and repair, protein degradation, tRNA synthesis and modification, transport and binding, and regulatory functions. Analysis of protein functions revealed that the expression of nitrogenase in the dark is mediated by higher respiration and glycogen metabolism. We have also shown that Cyanothece ATCC51142 utilizes alternative pathways for carbon (C) and nitrogen (N) acquisition, particularly, aspartic acid and glutamate as substrates of C and N, respectively. Utilization of phosphoketolase (PHK) pathway for the conversion of xylulose-5P to pyruvate and acetyl-P likely constitutes an alternative strategy to compensate higher ATP and NADPH demand. In conclusion, this study provides a deeper insight into how Cyanothece ATCC51142 modulates cellular functions to accommodate photosynthesis and N2-fixation within the single cell.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Multiscale spatial analysis of fracture arrangement and pattern reconstruction using Ripley's K-function

This work presents novel multiscale spatial data analytics using Ripley's K-function, as a measure of spatial interaction, to study one-dimensional arrangement of fractures. Fracture spatial arrangements are classified into clustered, anticlustered, or indistinguishable from random by testing statistical significance of the calculated Ripley's K-function. Characterizations of fracture arrangements are performed as a function of length scale and position. Analysis of the K-function along the study interval identifies where fracture clustering and anticlustering occur. Here, a simulation technique is also introduced here to statistically reconstruct spatial arrangements and to generate fracture realizations that are spatially similar to the fractures observed in the field. With this simulation technique, one can also fill spatial gaps in fracture measurements where data are absent, unreliable, or unused. Synthetic as well as field-measured 1D fracture datasets are used for testing and demonstration. Methods introduced in this work can be readily applied to fracture datasets observed in outcrops, borehole image logs, and cores.

58 GEOSCIENCES↗
DOE OSTI2016

Zonal Soil Type Determines Soil Microbial Responses to Maize Cropping and Fertilization

Microbial communities are essential drivers of soil functional processes such as nitrification and heterotrophic respiration. Although there is initial evidence revealing the importance of soil type in shaping microbial communities, there has been no in-depth, comprehensive survey to robustly establish it as a major determinant of microbial community composition, functional gene structure, or ecosystem functioning. We examined bacterial and fungal community structures using Illumina sequencing, microbial functional genes using GeoChip, microbial biomass using phospholipid fatty acid analysis, as well as functional processes of soil nitrification potential and CO 2 efflux. We demonstrated the critical role of soil type in determining microbial responses to land use changes at the continental level. Our findings underscore the inherent difficulty in generalizing ecosystem responses across landscapes and suggest that assessments of community feedback must take soil types into consideration. Soil types heavily influence ecological dynamics. It remains controversial to what extent soil types shape microbial responses to land management changes, largely due to lack of in-depth comparison across various soil types. Here, we collected samples from three major zonal soil types spanning from cold temperate to subtropical climate zones. We examined bacterial and fungal community structures, as well as microbial functional genes. Different soil types had distinct microbial biomass levels and community compositions. Five years of maize cropping (growing corn or maize) changed the bacterial community composition of the Ultisol soil type and the fungal composition of the Mollisol soil type but had little effect on the microbial composition of the Inceptisol soil type. Meanwhile, 5 years of fertilization resulted in soil acidification. Microbial compositions of the Mollisol and Ultisol, but not the Inceptisol, were changed and correlated ( P < 0.05) with soil pH. These results demonstrated the critical role of soil type in determining microbial responses to land management changes. We also found that soil nitrification potentials correlated with the total abundance of nitrifiers and that soil heterotrophic respiration correlated with the total abundance of carbon degradation genes, suggesting that changes in microbial community structure had altered ecosystem processes. Microbial communities are essential drivers of soil functional processes such as nitrification and heterotrophic respiration. Although there is initial evidence revealing the importance of soil type in shaping microbial communities, there has been no in-depth, comprehensive survey to robustly establish it as a major determinant of microbial community composition, functional gene structure, or ecosystem functioning. We examined bacterial and fungal community structures using Illumina sequencing, microbial functional genes using GeoChip, microbial biomass using phospholipid fatty acid analysis, as well as functional processes of soil nitrification potential and CO 2 efflux. We demonstrated the critical role of soil type in determining microbial responses to land use changes at the continental level. Our findings underscore the inherent difficulty in generalizing ecosystem responses across landscapes and suggest that assessments of community feedback must take soil types into consideration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Microbial Ecology on Solar Panels in Berkeley, CA, United States

Solar panels can be found practically all over the world and represent a standard surface that can be colonized by microbial communities that are resistant to harsh environmental conditions, including high irradiation, temperature fluctuations and desiccation. These properties make them not only ideal sources of stress-resistant bacteria, but also standard devices to study the microbial communities and their colonization process from different areas of Earth. We report here a comprehensive description of the microbial communities associated with solar panels in Berkeley, CA, United States. Cultivable bacteria were isolated to characterize their adhesive capabilities, and UV- and desiccation-resistance properties. Furthermore, a parallel culture-independent metagenomic and metabolomic approach has allowed us to gain insight on the taxonomic and functional nature of these communities. Metagenomic analysis was performed using the Illumina HiSeq2500 sequencing platform, revealing that the bacterial population of the Berkeley solar panels is composed mainly of Actinobacteria, Bacteroidetes and Proteobacteria, as well as lower amounts of Deinococcus-Thermus and Firmicutes. Furthermore, a clear predominance of Hymenobacter sp. was also observed. A functional analysis revealed that pathways involved in the persistence of microbes on solar panels (i.e., stress response, capsule development, and metabolite repair) and genes assigned to carotenoid biosynthesis were common to all metagenomes. On the other hand, genes involved in photosynthetic pathways and general autotrophic subsystems were rare, suggesting that these pathways are not critical for persistence on solar panels. Metabolomics was performed using a liquid chromatography tandem mass spectrometry (LC-MS/MS) approach. When comparing the metabolome of the solar panels from Berkeley and from Valencia (Spain), a very similar composition in polar metabolites could be observed, although some metabolites appeared to be differentially represented (for example, trigonelline, pantolactone and 5-valerolactone were more abundant in the samples from Valencia than in the ones from Berkeley). Furthermore, triglyceride metabolites were highly abundant in all the solar panel samples, and both locations displayed similar profiles. The comparison of the taxonomic profile of the Californian solar panels with those previously described in Spain revealed striking similarities, highlighting the central role of both selective pressures and the ubiquity of microbial populations in the colonization and establishment of microbial communities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

A novel cold-regulated gene from Phlox subulata, PsCor413im1, enhances low temperature tolerance in Arabidopsis

Highlights: • PsCor413im1 expression was induced by cold and ABA. • PsCor413im1 is a chloroplast membrane protein. • Overexpression of PsCor413im1 improves chilling and freezing tolerance in Arabidopsis. Low temperature stress adversely affects plant growth, development, and crop productivity. Analysis of the function of genes in the response of plants to low temperature stress is essential for understanding the mechanism of chilling and freezing tolerance. In this study, PsCor413im1, a novel cold-regulated gene isolated from Phlox subulata, was transferred to Arabidopsis to investigate its function under low temperature stress. Real-time quantitative PCR analysis revealed that PsCor413im1 expression was induced by cold and abscisic acid. Subcellular localization revealed that PsCor413im1-GFP fusion protein was localized to the periphery of the chloroplast, consistent with the localization of chloroplast inner membrane protein AtCor413im1, indicating that PsCor413im1 is a chloroplast membrane protein. Furthermore, the N-terminal of PsCor413im1 was determined to be necessary for its localization. Compared to the wild-type plants, transgenic plants showed higher germination and survival rates under cold and freezing stress. Moreover, the expression of AtCor15 in transgenic plants was higher than that in the wild-type plants under cold stress. Taken together, our results suggest that the overexpression of PsCor413im1 enhances low temperature tolerance in Arabidopsis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Multiple Wheat Genomes Reveal Novel Gli-2 Sublocus Location and Variation of Celiac Disease Epitopes in Duplicated α-Gliadin Genes

The seed protein α-gliadin is a major component of wheat flour and causes gluten-related diseases. However, due to the complexity of this multigene family with a genome structure composed of dozens of copies derived from tandem and genome duplications, little was known about the variation between accessions, and thus little effort has been made to explicitly target α-gliadin for bread wheat breeding. Here, we analyzed genomic variation in α-gliadins across 11 recently published chromosome-scale assemblies of hexaploid wheat, with validation using long-read data. We unexpectedly found that the Gli-B2 locus is not a single contiguous locus but is composed of two subloci, suggesting the possibility of recombination between the two during breeding. We confirmed that the number of immunogenic epitopes among 11 accessions varied. The D subgenome of a European spelt line also contained epitopes, in agreement with its hybridization history. Evolutionary analysis identified amino acid sites under diversifying selection, suggesting their functional importance. The analysis opens the way for improved grain quality and safety through wheat breeding.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Regulation of cancer stem cell properties by CD9 in human B-acute lymphoblastic leukemia

Highlights: {yields} We performed more detailed analysis of CD9 function for CSC properties in B-ALL. {yields} Leukemogenic fusion/Src family proteins were markedly regulated in the CD9{sup +} cells. {yields} Proliferation of B-ALL cells was inhibited by anti-CD9 monoclonal antibody. {yields} Knockdown of CD9 by RNAi remarkably reduced the leukemogenic potential. {yields} CD9-knockdown affected the expression and phosphorylation of Src family and USP22. -- Abstract: Although the prognosis of acute lymphoblastic leukemia (ALL) has improved considerably in recent years, some of the cases still exhibit therapy-resistant. We have previously reported that CD9 was expressed heterogeneously in B-ALL cell lines and CD9{sup +} cells exhibited an asymmetric cell division with greater tumorigenic potential than CD9{sup -} cells. CD9{sup +} cells were also serially transplantable in immunodeficient mice, indicating that CD9{sup +} cell possess self-renewal capacity. In the current study, we performed more detailed analysis of CD9 function for the cancer stem cell (CSC) properties. In patient sample, CD9 was expressed in the most cases of B-ALL cells with significant correlation of CD34-expression. Gene expression analysis revealed that leukemogenic fusion proteins and Src family proteins were significantly regulated in the CD9{sup +} population. Moreover, CD9{sup +} cells exhibited drug-resistance, but proliferation of bulk cells was inhibited by anti-CD9 monoclonal antibody. Knockdown of CD9 remarkably reduced the leukemogenic potential. Furthermore, gene ablation of CD9 affected the expression and tyrosine-phosphorylation of Src family proteins and reduced the expression of histone-deubiquitinase USP22. Taken together, our results suggest that CD9 links to several signaling pathways and epigenetic modification for regulating the CSC properties of B-ALL.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

The multifacet graphically contracted function method. I. Formulation and implementation

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗