Results 61 to 70 of about 10,398,409 (310)
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
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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
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Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn [PDF]
, 2018 Producción CientíficaThe appearance of a second excitation mode in the longitudinal and transverse collective dynamics of a series of liquid metals has been observed recently, either by inelastic X-ray scattering (IXS) or by first-principles molecular ...
Beatriz G. del Rio +7 more
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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
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The convexity condition of density-functional theory
The Journal of Chemical Physics, 2023 It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2Ev[N0] ≤ Ev[N0 − 1] + Ev[N0 + 1]. Using the infinite-separation-limit technique, this Communication proves the convexity condition for any formulation of DFT that is (1) exact for all ...
Andrew C. Burgess +2 more
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Time-dependent density functional theory for periodic systems [PDF]
, 2001 In this thesis the time-dependent version of density functional theory is described, which has been developed for crystalline non-metallic systems with periodicity in one to three dimensions.
Kootstra, Freddie,, Kootstra, Freddie
core +17 more sources
, 2020 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-
Gould, T, Pittalis, S
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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
Multicomponent density functional theory with density fitting [PDF]
The Journal of Chemical Physics, 2019 Multicomponent Density Functional Theory (MDFT) is a promising methodology to incorporate nuclear quantum effects, such as zero-point energy or tunneling, or to simulate other types of particles such as muons or positrons using particle densities as basic quantities.
Daniel Mejía-Rodríguez +1 more
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Interfacial Microstructure of Neutral and Charged Polymer Brushes: A Density Functional Theory Study [PDF]
, 2022 Polymer density functional theory (PDFT) is a computationally efficient and popular statistical mechanics theory of complex fluids for capturing the interfacial microstructure of grafted polymer brushes (PBs).
Jian, Jiang, Leying, Qing
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