Results 101 to 110 of about 1,164,525 (314)
Multi-State Density Functional Theory for Ground and Excited States
, 2021 We report a rigorous formulation of multi-state density functional theory (MSDFT) that extends the Kohn-Sham (KS) energy functional for the ground state to a Hamiltonian matrix functional H[D] of the density matrix D in the space spanned by the lowest N ...
Jiali, Gao, Yangyi, Lu
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Tau acetylation at K331 has limited impact on tau pathology in vivo
FEBS Letters, EarlyView.We mapped tau post‐translational modifications in humanized MAPT knock‐in mice and in amyloid‐bearing double knock‐in mice. Acetylation within the repeat domain, particularly around K331, showed modest increases under amyloid pathology. To test functional relevance, we generated MAPTK331Q knock‐in mice.
Shoko Hashimoto +3 more
wiley +1 more source
, 2012 A series of new heteroleptic iridium(III) complexes [Ir(C?N)2(N?N)]PF6 (1-6) (each with two cyclometalating C?N ligands and one neutral N?N ancillary ligand, where C?N = 2-phenylpyridine (ppy), 5-methyl-2-(4-fluoro)phenylpyridine (F-mppy), and N?N = 2,2'-
Kang, Li-Hua, 苏艳, Su, Yan
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Regularity of the Surface Density of States
Journal of Functional Analysis, 2001 The authors find wide classes of continuous and discrete Anderson-type random Schrödinger operators for which the integrated surface density of states (a priori distribution) is actually a measurable locally integrable function. The proof is based on the \(L^p\)-bound on the spectral shift function obtained by \textit{J. M. Combes, P. D.
Kostrykin, Vadim, Schrader, Robert
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Calpain small subunit homodimerization is robust and calcium‐independent
FEBS Letters, EarlyView.Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy +4 more
wiley +1 more source
Clinical and epidemiological issues and applications of mammographic density [PDF]
, 2014 The copyright of this thesis rests with the author and no quotation from it or information derived from it may be published without the prior written consent of the authorMammographic density, the amount of radiodense tissue on a mammogram, is a strong ...
Assi, Valentina
core
Bayesian Reconstruction of the Density of States
Physical Review Letters, 2007 A Bayesian framework is developed to reconstruct the density of states from multiple canonical simulations. The framework encompasses the histogram reweighting method of Ferrenberg and Swendsen. The new approach applies to nonparametric as well as parametric models and does not require simulation data to be discretized.
openaire +5 more sources
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
Direct measurement of density-of-states effective mass and scattering parameter in transparent conducting oxides using second-order transport phenomena [PDF]
, 2000 The Boltzmann transport equation can be solved to give analytical solutions to the resistivity, Hall, Seebeck, and Nernst coefficients. These solutions may be solved simultaneously to give the density-of-states (DOS) effective mass, the Fermi energy ...
Young, D. L. +3 more
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Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States
, 2019 Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and offers useful ...
Pittalis, Stefano, Gould, Tim
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