Results 41 to 50 of about 112,364 (305)
Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report
AtomsIn this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed.
Tom Kirchner
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FEBS Letters, EarlyView.In lymphoid organs, antigen recognition and B cell receptor signaling rely on integrins and the cytoskeleton. Integrins act as mechanoreceptors, couple B cell receptor activation to cytoskeletal remodeling, and support immune synapse formation as well as antigen extraction.
Abhishek Pethe, Tanja Nicole Hartmann
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Nature Communications, 2023 Time-dependent calculations are widely employed in simulating spectra. Here, the authors present a basis set truncation scheme to analyse and accelerate TDDFT calculations with negligible change in the resulting electronic spectra.
Ruocheng Han +2 more
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Evolutionary interplay between viruses and R‐loops
FEBS Letters, EarlyView.Viruses interact with specialized nucleic acid structures called R‐loops to influence host transcription, epigenetic states, latency, and immune evasion. This Perspective examines the roles of R‐loops in viral replication, integration, and silencing, and how viruses co‐opt or avoid these structures.
Zsolt Karányi +4 more
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Study of high-order harmonic generation in xenon based on time-dependent density-functional theory
New Journal of Physics, 2021 The high-order harmonic generation (HHG) in xenon is studied by using the time-dependent density-functional theory. The dynamics of all electrons on the outer 4th and 5th atomic shells is considered with subsequent separation of contributions of ...
A A Romanov +4 more
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Autoionization in time-dependent density-functional theory [PDF]
Physical Review A, 2016 We compute the exact exchange-correlation potential of the time-dependent density-functional theory (TDDFT) for the correlated process of autoionization. The potential develops barriers which regulate the autoionization rate. TDDFT employing known and practicable exchange-correlation potentials does not capture any autoionization dynamics. Approximate
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Electron scattering in time-dependent density functional theory [PDF]
The European Physical Journal B, 2018 9 pages, 6 ...
Lionel Lacombe +3 more
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FEBS Letters, EarlyView.Extracellular vesicles (EVs) mediate intercellular communication in tumor immune microenvironments. However, their role in B‐cell malignancies remains poorly defined, owing to biological complexity and technical challenges in EV isolation and analysis.
Daniel Bachurski, Michael Hallek
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Molecules, 2019 The design and synthesis of functionalized isoindigo compounds by reaction of isoindigo with (S)-glycidyl tosylate, epibromohydrin, 2-(bromomethyl)-1-(arylsulfonyl)aziridine, and 2-(bromomethyl)-1-(alkylsulfonyl)aziridine in the presence of MeONa proceed
Gholamhossein Khalili +3 more
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Ecotoxicology and Environmental Safety, 2023 Modern insecticide substitutes using acetylcholine receptors (nAChR) as biochemical targets, such as neonicotinoid insecticides (NNIs), have been extensively researched.
Yuanyuan Zhao +5 more
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