Results 81 to 90 of about 1,962,516 (359)
FEBS Letters, EarlyView.In lymphoid organs, antigen recognition and B cell receptor signaling rely on integrins and the cytoskeleton. Integrins act as mechanoreceptors, couple B cell receptor activation to cytoskeletal remodeling, and support immune synapse formation as well as antigen extraction.
Abhishek Pethe, Tanja Nicole Hartmann
wiley +1 more source
Completing density functional theory by machine learning hidden messages from molecules [PDF]
npj Computational Materials, 2019 Kohn–Sham density functional theory (DFT) is the basis of modern computational approaches to electronic structures. Their accuracy heavily relies on the exchange-correlation energy functional, which encapsulates electron–electron interaction beyond the ...
R. Nagai, R. Akashi, O. Sugino
semanticscholar +1 more source
Integer Discontinuity of Density Functional Theory
, 2014 Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical to describe ...
Mosquera, Martin A., Wasserman, Adam
core +1 more source
The ONETEP linear-scaling density functional theory program.
Journal of Chemical Physics, 2020 We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers.
Joseph C. A. Prentice +35 more
semanticscholar +1 more source
Social context prevents heat hormetic effects against mutagens during fish development
FEBS Letters, EarlyView.This study shows that sublethal heat stress protects fish embryos against ultraviolet radiation, a concept known as ‘hormesis’. However, chemical stress transmission between fish embryos negates this protective effect. By providing evidence for the mechanistic molecular basis of heat stress hormesis and interindividual stress communication, this study ...
Lauric Feugere +5 more
wiley +1 more source
Density-functional perturbation theory goes time-dependent
Atti della Accademia Peloritana dei Pericolanti : Classe di Scienze Fisiche, Matematiche e Naturali, 2008 The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most).
Gebauer, Ralph +2 more
doaj +1 more source
Efficient learning of a one-dimensional density functional theory
Physical Review Research, 2020 Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown.
M. Michael Denner +2 more
doaj +1 more source
Molecules, 2023 Citalopram (CIT) is a commonly prescribed medication for depression. However, the photodegradation mechanism of CIT has not yet been fully analyzed. Therefore, the photodegradation process of CIT in water is studied by density functional theory and time ...
Yifan Shen +5 more
doaj +1 more source
Density Functional Theory: Methods and Problems
, 2004 The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.Comment: 10 pages, 14 figures, invited talk at ...
Bogner S K +5 more
core +2 more sources
Optimization of constrained density functional theory [PDF]
, 2016 Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility.
O'Regan, David D., Teobaldi, Gilberto
core +3 more sources