Results 81 to 90 of about 2,870,671 (335)
Nonuniqueness and derivative discontinuities in density-functional theories for current-carrying and superconducting systems [PDF]
Phys. Rev. B 65 p. 113106 (2002), 2001 Current-carrying and superconducting systems can be treated within density-functional theory if suitable additional density variables (the current density and the superconducting order parameter, respectively) are included in the density-functional formalism.
arxiv +1 more source
FEBS Letters, EarlyView.LHCPs are transported to the thylakoid membrane via the (cp)SRP pathway. This process involves a transit complex of (cp)SRP43, (cp)SRP54 and LHCP, which interacts with (cp)FtsY and Alb3 at the membrane. GTP hydrolysis by (cp)SRP54 and (cp)FtsY triggers complex dissociation.
Victor Zegarra +7 more
wiley +1 more source
From dilute matter to the equilibrium point in the energy--density--functional theory [PDF]
, 2016 Due to the large value of the scattering length in nuclear systems, standard density--functional theories based on effective interactions usually fail to reproduce the nuclear Fermi liquid behavior both at very low densities and close to equilibrium.
arxiv +1 more source
Warming Up Density Functional Theory
, 2017 Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences.
A Kietzmann +23 more
core +1 more source
Multicomponent Density-Functional Theory [PDF]
, 2006 The coupling between electronic and nuclear motion plays an essential role in a wide range of physical phenomena.
E. K. U. Gross, R. van Leeuwen
openaire +3 more sources
Unraveling Mycobacterium tuberculosis acid resistance and pH homeostasis mechanisms
FEBS Letters, EarlyView.Mycobacterium tuberculosis exhibits a remarkable resilience to acid stress. In this Review, we discuss some of the molecular mechanisms and metabolic pathways used by the tubercle bacilli to adapt and resist host‐mediated acid stress. Mycobacterium tuberculosis (Mtb) is a successful pathogen that has developed a variety of strategies to survive and ...
Janïs Laudouze +3 more
wiley +1 more source
Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics
Molecules, 2019 We apply the formally exact quantum power functional framework (J. Chem. Phys. 2015, 143, 174108) to a one-dimensional Hooke’s helium model atom. The physical dynamics are described on the one-body level beyond the density-based adiabatic approximation ...
Moritz Brütting +3 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
FEBS Letters, EarlyView.The S1025 peptide is the major antidote to the YrzI toxin, which we renamed here as SpyT (Small Peptide YrzI Toxin) and SpyA (Small Peptide YrzI Antitoxin) (1). Degradation of the toxin–antitoxin spyTA mRNA, either by a translation‐dependent cleavage by the endoribonuclease Rae1 (2) or by direct attack by 3′‐exoribonucleases (3), also contributes to ...
Laetitia Gilet +4 more
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