Results 121 to 130 of about 10,398,409 (310)
Density-Functional Theory and Excitation Energies
, 1985 During the past decade, the local-density (LD) approximation within density-functional (DF) theory has been the most important method for obtaining the electronic properties of realistic systems.
Almbladh, Carl-Olof, +2 more
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Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms [PDF]
, 2019 Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that both the Hartree-
Stefano, Pittalis, Tim, Gould
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Ligand‐dependent transcriptional heterogeneity in cell cycle gene expression delays G1/S entry
FEBS Letters, EarlyView.EGF and HRG induce distinct G1/S progression programs in ErbB2‐amplified BT474 breast cancer cells. Despite activating the potent ErbB2–ErbB3 heterodimer, HRG does not accelerate cell‐cycle entry. Instead, EGF promotes earlier restriction‐point passage via ERK–FOS signaling, whereas HRG activates the AKT–MYC axis, driving transcriptional heterogeneity ...
Ririn Rahmala Febri +5 more
wiley +1 more source
Putting error bars on density functional theory
Scientific ReportsPredicting the error in density functional theory (DFT) calculations due to the choice of exchange–correlation (XC) functional is crucial to the success of DFT, but currently, there are limited options to estimate this a priori.
Simuck F. Yuk +5 more
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Efficient learning of a one-dimensional density functional theory
Physical Review Research, 2020 Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown.
M. Michael Denner +2 more
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Treatment of Magnetic Fields in Density-Functional Theory
, 2018 Magnetic properties are an important application area in quantum chemistry. However, for the most widely used method in electronic structure calculations, density-functional theory, it is still not understood how to rigorously include the magnetic field ...
Reimann, Sarah
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Translophagy—A potential link between autophagy impairment and translational errors
FEBS Letters, EarlyView.Neurodegenerative diseases are characterised by the accumulation of abnormal proteins and protein aggregates, but their origin often remains unknown. We propose that selective autophagy removes damaged protein‐making machinery, preventing errors during protein synthesis.
Mykola V. Korolchuk +11 more
wiley +1 more source
FEBS Letters, EarlyView.Encapsulins are protein nanocompartments that play an important role in iron storage. In the Myxococcus xanthus encapsulin system, two cargo proteins called EncB and EncC contribute to iron mineralization. Here, we show that EncB and EncC generate iron‐containing minerals with distinct chemical compositions, suggesting that the composition of stored ...
Harry B. McDowell +2 more
wiley +1 more source
Microscopic density functional theory for dendrimers [PDF]
Physical Review E, 2009 Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for the correlations due to connectivity.
openaire +3 more sources
Aqueous Al3+ speciation from Density Functional Theory calculations
, 2011 info:eu-repo/semantics ...
Geerlings, Paul +2 more
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