Results 71 to 80 of about 10,862,879 (307)

Recent Progress in Lattice Density Functional Theory

Computation, 2019
Recent developments in the density-functional theory of electron correlations in many-body lattice models are reviewed. The theoretical framework of lattice density-functional theory (LDFT) is briefly recalled, giving emphasis to its universality and to ...
T. S. Müller, W. Töws, G. M. Pastor
doaj   +1 more source

Effect of DFPP on Ferroptosis in Peripheral Blood CD14+ Monocytes of Hyperlipidemic Patients Involving the ACSL4/LPCAT3/ALOX5 Pathway

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Introduction Hyperlipidemia is a major risk factor for atherosclerotic cardiovascular disease (ASCVD). Although statins are the cornerstone of lipid‐lowering therapy, their use may be limited in some patients by adverse effects. This study evaluated the possible impact of non‐drug treatment using double‐filtration plasmapheresis (DFPP) on CD14+
Yun Cheng, Lan Li, Qingmei Yang, Meipeng Wu   +3 more
wiley   +1 more source

Dynamical density functional theory for microswimmers [PDF]

The Journal of Chemical Physics, 2016
Dynamical density functional theory (DDFT) has been successfully derived and applied to describe on one hand passive colloidal suspensions, including hydrodynamic interactions between individual particles. On the other hand, active “dry” crowds of self-propelled particles have been characterized using DDFT.
Menzel, Andreas M., Saha, Arnab, Hoell, Christian, Löwen, Hartmut   +3 more
openaire   +3 more sources

DFT and TDDFT study on spectra of B24N24 fullerene

四川大学学报. 自然科学版, 2023
The geometrical and electronic structure of B24N24 are optimized by using density functional theory (B3LYP) at the 6-31g(d) level. The results show that the geometrical structure symmetries of the optimized B24N24 clusters are S4, C2, S8, O. Based on the
GUO Ya-Jing, KU Yan-Bing, LI Xiu-Yan
doaj  

JDFTx: Software for joint density-functional theory

SoftwareX, 2017
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science.
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz, Deniz Gunceler, Yalcin Ozhabes, T.A. Arias   +5 more
doaj   +1 more source

Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection [PDF]

, 2017
We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron density p and the magnetic field B.
Tellgren, Erik, Teale, Andrew Michael, Andrew M. Teale, Tellgren, Erik I., Borgoo, Alex, Helgaker, Trygve, Alex Borgoo, Teale, Andrew M., Sarah Reimann, Erik I. Tellgren, Trygve Helgaker, Reimann, Sarah   +11 more
core   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

Kinetic density functional theory of freezing [PDF]

The Journal of Chemical Physics, 2014
A theory of freezing of a dense hard sphere gas is presented. Starting from a revised Enskog theory, hydrodynamic equations that account for non-local variations in the density but local variations in the flow field are derived using a modified Chapman Enskog procedure. These hydrodynamic equations, which retain structural correlations, are shown to be
Baskaran, Arvind, Baskaran, Aparna, Lowengrub, John   +2 more
openaire   +3 more sources

Atomistic-to-continuum coupling approximation of a one-dimensional toy model for density functional theory [PDF]

, 2013
We consider an atomistic model defined through an interaction field satisfying a variational principle and which can therefore be considered a toy model of (orbital-free) density functional theory.
Langwallner, Bernhard, Ortner, Christoph, Süli, Endre   +2 more
core   +2 more sources

Residual tail twisting in ascidian larvae is stabilized by asymmetric myofibrils that resist bilateral symmetry restoration

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, Misaki K. Nishio, Satoru Okuda, Kohji Hotta   +3 more
wiley   +1 more source