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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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Ecotoxicoparasitology of mercury and trace elements in semi-aquatic mammals and their endoparasite communities
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Finite element analysis of mechanical stability of coarsened nanoporous gold
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DEIP, discontinuous element insertion Program — Mesh generation for interfacial finite element modeling
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Crystal Structure of an Unusual Single-Stranded DNA-Binding Protein Encoded by Staphylococcal Cassette Chromosome Elements
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Electron impact secondary electron emissions from elemental and compound solids
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Rare Earth Elements and Actinides: Progress in Computational Science Applications: Chapter 3 Title: Rare Earth Elements and Critical Materials: Uses and Availability
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Rare Earth Element Distributions and Trends in Natural Waters with a Focus on Groundwater
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Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
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Thermoelectrics with earth abundant elements: low thermal conductivity and high thermopower in doped SnS
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Elemental iron: reduction of pertechnetate in the presence of silica and periodicity of precipitated nano-structures
Enhanced TcO 4 − reduction by metallic Fe 0 in the presence of particulate and structural Si. Rhythmical precipitation of dissolved iron leads to formation of layered structures related to geological phenomena such as orbicular rocks and Liesegang rings.
Rational design of guiding elements to control folding topology in i-motifs with multiple quadruplexes
Nucleic acids are versatile scaffolds that accommodate a wide range of precisely defined operational characteristics.
Emission properties of body-centered cubic elemental metal photocathodes
A first principles analysis of photoemission is developed to explain the lower than expected rms transverse electron momentum measured using the solenoid scan technique for the body-centered cubic Group Vb (V, Nb, and Ta) and Group VIb (Cr, Mo, and W) metallic photocathodes. The density functional theory based analysis elucidates the fundamental role that the electronic band structure (and its dispersion) plays in determining the emission properties of solid-state photocathodes and includes evaluation of work function anisotropy using a thin-slab method.
An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units
We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10{sup 2}) atoms.