Results 61 to 70 of about 10,862,879 (307)
Dynamical density functional theory for circle swimmers
New Journal of Physics, 2017 The majority of studies on self-propelled particles and microswimmers concentrates on objects that do not feature a deterministic bending of their trajectory.
Christian Hoell +2 more
doaj +1 more source
Antioxidant Properties of Kynurenines: Density Functional Theory Calculations. [PDF]
PLoS Computational Biology, 2016 Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's ...
Aleksandr V Zhuravlev +3 more
doaj +1 more source
Semi-classical limit of the Levy–Lieb functional in Density Functional Theory [PDF]
, 2018 Final version to appear in Comptes rendus de l'Académie des Sciences, Mathématiques.International audienceIn a recent work, Bindini and De Pascale have introduced a regularization of $N$-particle symmetric probabilities which preserves their one-particle
Lewin, Mathieu, Mathieu Lewin
core +1 more source
Computational complexity of time-dependent density functional theory
New Journal of Physics, 2014 Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious
J D Whitfield +4 more
doaj +1 more source
Linearized Pair-Density Functional Theory [PDF]
, 2023 Multiconfiguration pair-density functional theory (MC-PDFT) is a post-SCF multireference method that has been successful at computing ground- and excited-state energies. However, MC-PDFT is a single-state method in which the final MC-PDFT energies do not
Matthew, Hennefarth +7 more
core +2 more sources
Therapeutic Apheresis and Dialysis, EarlyView.ABSTRACT Background Maintenance hemodialysis (MHD) patients frequently suffer from frailty, characterized by reduced physical function and poor prognosis. Myokines, such as myonectin, secreted by muscle, are emerging regulators of systemic health. This study investigated the relationship between serum myonectin, adipokines (adiponectin, omentin), and ...
Kenichi Kono +7 more
wiley +1 more source
“Ensemblization” of density functional theory
The Journal of Chemical PhysicsDensity functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with different particle numbers, or excited states.
Tim Gould +2 more
openaire +3 more sources
Density-Functional Theory of Polar Insulators [PDF]
Physical Review Letters, 1997 We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case, the exact exchange-correlation potential acquires a homogeneous ``electric field'' which is absent from the usual ...
Godby, R.W., Gonze, X., Ghosez, P.
openaire +3 more sources
Therapeutic Apheresis and Dialysis, EarlyView.ABSTRACT Background Chronic micro‐inflammation in patients with end‐stage renal disease (ESRD) is a significant driver of cardiovascular complications and diminished quality of life. While standard hemodialysis (SHD) effectively manages small‐molecule clearance, its ability to remove medium‐to‐large uremic toxins—the primary catalysts of systemic ...
Hongwei Zuo +5 more
wiley +1 more source
Pair Densities in Density Functional Theory [PDF]
Multiscale Modeling & Simulation, 2015 30 ...
Huajie Chen, Gero Friesecke
openaire +4 more sources