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Results for “TIME FUNCTION”
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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Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition
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Parton Distribution Functions from Ioffe Time Pseudodistributions from Lattice Calculations: Approaching the Physical Point
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Proton-transfer dynamics in ionized water chains using real-time time-dependent density functional theory
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Benchmarking time-dependent density functional theory for singlet excited states of thermally activated delayed fluorescence chromophores
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Electronic stopping in warm dense matter using Ehrenfest dynamics and time-dependent density functional theory.
Abstract not provided.
Comparing time-dependent density functional theory and average atom in the warm dense regime.
Abstract not provided.
Support of the Third Summer School and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory, Electronic Excited States, and Excited State Dynamics
To create a community of scholars with a deep understanding of TDDFT and excited state methods, both their capabilities and limitations, and how they can be used to model the excited state properties and charge transfer in materials and molecules, we are planning the third iteration of a summer school and workshop focusing on theory and applications of TDDFT, Excited States, and Excited State Dynamics to be offered in the summer of 2023. The two iterations of the US-based school that we previously organized have been very successful with overwhelmingly positive feedback. There is a high level of engagement, enthusiasm, and active participation and networking amongst the students of the school and the scientists of the workshop.
Computing stopping powers from first-principles using time-dependent density functional theory
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Time-dependent density functional theory with the orthogonal projector augmented wave method
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Mechanisms of Manganese(II) Oxidation by Filamentous Ascomycete Fungi Vary with Species and Time as a Function of Secretome Composition
Manganese (Mn) oxides are among the strongest oxidants and sorbents in the environment, and Mn(II) oxidation to Mn(III/IV) (hydr)oxides includes both abiotic and microbially-mediated processes. While white-rot Basidiomycete fungi oxidize Mn(II) using laccases and manganese peroxidases in association with lignocellulose degradation, the mechanisms by which filamentous Ascomycete fungi oxidize Mn(II) and a physiological role for Mn(II) oxidation in these organisms remain poorly understood. Here we use a combination of chemical and in-gel assays and bulk mass spectrometry to demonstrate secretome-based Mn(II) oxidation in three phylogenetically diverse Ascomycetes that is mechanistically distinct from hyphal-associated Mn(II) oxidation on solid substrates. We show that Mn(II) oxidative capacity of these fungi is dictated by species-specific secreted enzymes and varies with secretome age, and we reveal the presence of both Cu-based and FAD-based Mn(II) oxidation mechanisms in all 3 species, demonstrating mechanistic redundancy. Specifically, we identify candidate Mn(II)- oxidizing enzymes as tyrosinase in Stagonospora sp. SRC1lsM3a, bilirubin oxidase in Stagonospora sp. and Paraconiothyrium sporulosum AP3s5-JAC2a, and GMC oxidoreductase in all 3 species, including Pyrenochaeta sp. DS3sAY3a. Furthermore, we demonstrate that secretome-based Mn(II) oxidative capacity is induced by the presence of Mn(II) in Stagonospora sp. and Pyrenochaeta sp., suggesting a physiological role for Mn(II) oxidation in these Ascomycetes. The diversity of the candidate Mn(II)-oxidizing enzymes identified in this study suggests that the ability of fungal secretomes to oxidize Mn(II) may be more widespread than previously thought.
Longitude dependence of geomagnetically trapped electrons.
Fokker-Planck equation describing distribution of geomagnetically trapped electrons as function of longitude, time, energy and mirror-point field intensity