Results 81 to 90 of about 596,267 (361)
A density functional theory for ecology across scales
Nature Communications, 2023 Modelling diverse ecological phenomena across scales with a single mathematical framework is challenging. Here, the authors draw on density functional theory to develop a framework that bridges between mechanistic theories at fine scales and statistical ...
Martin-I. Trappe, Ryan A. Chisholm
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A Density Functional Theory Study of 4-OH Aldehydes
Chemistry Proceedings, 2023 According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set ...
Huda Khanam, Ruchi Singh, Jyoti Pandey
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pH‐mediated activation of the lysosomal arginine sensor SLC38A9
FEBS Letters, EarlyView.Cells monitor nutrient levels via the lysosomal transporter SLC38A9 to activate the mechanistic target of rapamycin complex 1 (mTORC1). This study reveals that SLC38A9 function is regulated by pH. We identified histidine 544 as a critical pH sensor that undergoes conformational changes to control amino acid efflux from lysosomes; therefore, it ...
Xuelang Mu, Ampon Sae Her, Tamir Gonen
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Electronic structure of CeAuAl$_3$ using density functional theory
SciPost Physics Proceedings, 2023 We studied the magnetic properties and electronic structure of $CeAuAl_3$ using density functional theory. This compound shows a large Sommerfeld coefficient, a Kondo temperature, ${T_K=4\,K}$ and antiferromagnetic order below ${T_N=1.1\,K}$.
André Deyerling, Marc A. Wilde, Christian Pfleiderer
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FEBS Letters, EarlyView.Ascidian Ciona larvae initially show strong clockwise tail twisting, which is largely corrected during development. However, a small residual twist remains. This study shows that organized helical myofibrils in tail muscles mechanically stabilize this residual asymmetry, preventing complete restoration of bilateral symmetry and revealing how embryos ...
Yuki S. Kogure +3 more
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Poisoning density functional theory with benchmark sets of difficult systems
, 2022 Large benchmark sets like GMTKN55 [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] let us analyse the performance of density functional theory over a diverse range of systems and bonding types.
Dale, Stephen G, Gould, Tim
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Density-functional perturbation theory goes time-dependent
Atti della Accademia Peloritana dei Pericolanti : Classe di Scienze Fisiche, Matematiche e Naturali, 2008 The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most).
Gebauer, Ralph +2 more
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Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics
Molecules, 2019 We apply the formally exact quantum power functional framework (J. Chem. Phys. 2015, 143, 174108) to a one-dimensional Hooke’s helium model atom. The physical dynamics are described on the one-body level beyond the density-based adiabatic approximation ...
Moritz Brütting +3 more
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FEBS Letters, EarlyView.Septin 9 polybasic domains couple phosphoinositide‐rich membrane binding to centrosome positioning, Golgi organization, and microtubule acetylation to control epithelial polarity. Their loss disrupts this axis, causing centrosome mispositioning, Golgi fragmentation, reduced microtubule acetylation, and polarity inversion via upregulation of the ...
Ting ting Cai +4 more
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Journal of Chemical ResearchThe study of molecular derivatives of biological dyes is of great importance for the green transformation of the printing, dyeing, and textile industries. In this study, B3LYP density functional methods are used to optimize the geometric configuration of
Jing Huang +5 more
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