Results 81 to 90 of about 25,810,809 (294)

Conserving approximations in time-dependent density functional theory [PDF]

Physical Review B, 2005
In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach to many-body perturbation theory (MBPT) as developed during the sixties and later expanded by us in the mid ...
von Barth, U, Dahlen, N, van Leeuwen, R, STEFANUCCI, GIANLUCA   +3 more
openaire   +3 more sources

The heterodimeric amino acid transporters (HAT) of the SLC7/SLC3 family: A structure−function relationships and relevance to human pathology

FEBS Letters, EarlyView.
Heterodimeric amino acid transporters consist of SLC7 and SLC3 family proteins arranged in a conserved structural organization. They regulate nutrient transport across cell membranes, supporting essential cellular functions. These transporters also contribute to xenobiotic/drug uptake and distribution.
Mariafrancesca Scalise, Tiziano Mazza, Raffaella Scanga, Lara Console, Michele Galluccio, Cesare Indiveri   +5 more
wiley   +1 more source

Structural, Electronic and Vibrational Properties of B₂₄N₂₄ Nanocapsules: Novel Anodes for Magnesium Batteries

Nanomaterials
We report on DFT-TDDFT studies of the structural, electronic and vibrational properties of B24N24 nanocapsules and the effect of encapsulation of homonuclear diatomic halogens (Cl2, Br2 and I2) and chalcogens (S2 and Se2) on the interaction of the B24N24
Domenico Corona, Francesco Buonocore, Friedhelm Bechstedt, Massimo Celino, Olivia Pulci   +4 more
doaj   +1 more source

Time-dependent density functional theory for quantum transport [PDF]

The Journal of Chemical Physics, 2010
Based on our earlier works [X. Zheng et al., Phys. Rev. B 75, 195127 (2007); J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles.
Mo, Y, Yan, Y, Tian, H, Koo, S, Zheng, X, Chen, G, Yam, C   +6 more
openaire   +5 more sources

Leucine‐rich glioma inactivated 1 (LGI1) is a ganglioside‐binding protein

FEBS Letters, EarlyView.
Neuronal hyperexcitability associated with a decrease/absence of the extracellular protein LGI1 has been suggested to be primarily due to the downregulation of Kv1 channel expression. The molecular mechanisms underlying this decrease have not yet been elucidated.
Kévin Debreux, Christian Lévêque, Fodil Azzaz, Marion Sangiardi, Sarosh R Irani, Michael Seagar, Jacques Fantini, Oussama El Far   +7 more
wiley   +1 more source

Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals

npj Computational Materials
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices.
Luca Binci, Nicola Marzari, Iurii Timrov
doaj   +1 more source

Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene

New Journal of Physics, 2018
We report a computational comparative study of the ground and excited states properties of graphene nanoribbons, analyzing the case of coronene (C _24 H _12 ) and ovalene (C _32 H _14 ) and their silicon-atoms substituted counterparts with single, double
P Mocci, R Cardia, G Cappellini
doaj   +1 more source

Electron scattering in time-dependent density functional theory [PDF]

The European Physical Journal B, 2018
9 pages, 6 ...
Lacombe, Lionel, Suzuki, Yasumitsu, Watanabe, Kazuyuki, Maitra, Neepa T.   +3 more
openaire   +2 more sources

A context‐dependent modulatory role for eIF6 in acquired resistance to vemurafenib in melanoma

FEBS Letters, EarlyView.
Acquired resistance to vemurafenib upregulates the translation factor eIF6 in melanoma cells. Silencing eIF6 in resistant cells reduces proliferation and partially restores drug sensitivity, whereas its overexpression increases sensitivity across melanoma lines regardless of BRAF status, via modulation of mTOR, S6K, and MAPK signaling.
George Kyriakopoulos, Antonia Petropoulou, Alexandra Anastogianni, Angelina Bania, Vassilis Stamatakis, Argyris Alexiou, Chi‐Ping Day, Glenn Merlino, Katerina Grafanaki, Constantinos Stathopoulos   +9 more
wiley   +1 more source

Exploring dynamical magnetism with time-dependent density-functional theory: From spin fluctuations to Gilbert damping

, 2003
We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of iron and other
K. Capelle, B. L Gyorffy, B. L. Gyorffy, K Capelle   +3 more
core   +1 more source