Results 31 to 40 of about 124,317 (258)

Fragment-Based Time-Dependent Density Functional Theory

Physical Review Letters, 2013
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the pre-selected ...
Mosquera, Martin A., Jensen, Daniel, Wasserman, Adam   +2 more
openaire   +4 more sources

Tunable plasmons in regular planar arrays of graphene nanoribbons with armchair and zigzag-shaped edges

Beilstein Journal of Nanotechnology, 2017
Recent experimental evidence for and the theoretical confirmation of tunable edge plasmons and surface plasmons in graphene nanoribbons have opened up new opportunities to scrutinize the main geometric and conformation factors, which can be used to ...
Cristian Vacacela Gomez, Michele Pisarra, Mario Gravina, Antonello Sindona   +3 more
doaj   +1 more source

Exact subsystem time-dependent density-functional theory [PDF]

The Journal of Chemical Physics, 2019
In this communication, we show that coupled subsystem time-dependent density functional theory (subsystem TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007)] in combination with projection-based embedding (PbE) is an exact subsystem theory in the sense that supermolecular TDDFT excitation energies can exactly be restored.
Johannes Tölle, Michael Böckers, Johannes Neugebauer   +2 more
openaire   +2 more sources

Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory

CHIMIA, 2013
The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed.
Basile F. E. Curchod, Thomas J. Penfold, Ursula Rothlisberger, Ivano Tavernelli   +3 more
doaj   +1 more source

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors

Computation, 2017
In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases:
Volodymyr Turkowski, Naseem Ud Din, Talat S. Rahman   +2 more
doaj   +1 more source

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

An isoform of 14‐3‐3 protein regulates transbilayer lipid movement at the plasma membrane

FEBS Letters, EarlyView.
Loss of 14‐3‐3ζ in CHO cells confers resistance to exogenous phosphatidylserine (PS) and impairs endocytosis‐independent inward flip‐flop of fluorescent PS at the plasma membrane. RNAi‐mediated knockdown reproduces this defect, while no additive effect is seen in ATP11C‐deficient cells.
Akiko Yamaji‐Hasegawa, Akira Hattori, Masafumi Tsujimoto, Toshihide Kobayashi   +3 more
wiley   +1 more source

Residual tail twisting in ascidian larvae is stabilized by asymmetric myofibrils that resist bilateral symmetry restoration

FEBS Letters, EarlyView.
Ascidian Ciona larvae initially show strong clockwise tail twisting, which is largely corrected during development. However, a small residual twist remains. This study shows that organized helical myofibrils in tail muscles mechanically stabilize this residual asymmetry, preventing complete restoration of bilateral symmetry and revealing how embryos ...
Yuki S. Kogure, Misaki K. Nishio, Satoru Okuda, Kohji Hotta   +3 more
wiley   +1 more source