Results 31 to 40 of about 242,070 (264)
Molecular Density Functional Theory of Water [PDF]
The Journal of Physical Chemistry Letters, 2013 Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical) molecular density functional theory (MDFT) of water that is derived from first principles and is based on two classical
Jeanmairet, Guillaume +3 more
openaire +5 more sources
Nuclear fission in covariant density functional theory
EPJ Web of Conferences, 2013 The current status of the application of covariant density functional theory to microscopic description of nuclear fission with main emphasis on superheavy nuclei (SHN) is reviewed.
Afanasjev A.V., Abusara H., Ring P.
doaj +1 more source
Developments of nuclear orbital-free density functional theory [PDF]
EPJ Web of ConferencesRecent advances of nuclear orbital-free density functional theory (DFT) are reviewed herein. The failure of numerous attempts to develop nuclear orbital-free DFT to capture nuclear quantum shell effects since 1970s has fostered a common misconception ...
Wu Xin-Hui
doaj +1 more source
GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY
Química Nova, 2022 Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery.
Nosrat Madadi Mahani +2 more
doaj +1 more source
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
Periodic subsystem density-functional theory [PDF]
The Journal of Chemical Physics, 2014 By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only.
Genova, Alessandro +2 more
openaire +4 more sources
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
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
“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