Results 91 to 100 of about 25,810,607 (294)
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 +2 more
openaire +2 more sources
New Journal of Physics, 2020 Time-dependent density functional theory (TDDFT) simulations of transient core-level spectroscopies require a balanced treatment of both valence- and core-electron excitations.
C D Pemmaraju
doaj +1 more source
Metastatic niche shaped by host factors influences disseminated cancer cell fate
FEBS Letters, EarlyView.Metastasis is shaped not only by cancer cells but also by the environments they encounter. This review explores how factors such as aging, diet, the microbiome, lifestyle, and environmental exposures remodel organ‐specific niches in the lung, liver, bone, and brain, influencing where metastatic cells survive, remain dormant, or grow, and ultimately ...
Gwennan Delyth Ward +2 more
wiley +1 more source
Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
Journal of Saudi Chemical Society, 2016 The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the ...
Abdullah G. Al-Sehemi +3 more
doaj +1 more source
Physics Letters B, 2020 The time-dependent covariant density functional theory in 3D lattice space has been developed and applied to investigate the microscopic dynamics of the linear-chain cluster states for carbon isotopes in the reactions 4He+8Be and 4He+10Be without any ...
Z.X. Ren, P.W. Zhao, J. Meng
doaj +1 more source
The role of miR‐335‐5p in the redifferentiation of BRAF p.V600E thyroid cancers
Molecular Oncology, EarlyView.The BRAF p.V600E mutation promotes thyroid cancer dedifferentiation and radioiodine resistance. Using a network approach, we identified miR‐335‐5p as a key regulator of BRAF‐mutated thyroid tumors. Restoring miR‐335‐5p increased thyroid‐specific gene expression and iodine uptake in cells and organoids.
Valeria Pecce +11 more
wiley +1 more source
Autoionization in time-dependent density-functional theory [PDF]
, 2016 We compute the exact exchange-correlation potential of the time-dependent density-functional theory (TDDFT) for the correlated process of autoionization. The potential develops barriers which regulate the autoionization rate.
Kapoor, V.
core +1 more source
Time-Dependent Density Functional Theory
, 2014 The basic general concepts of time-dependent density functional theory (TDDFT) are briefly outlined before focusing on the linear response formalism in this framework (LR-TDDFT). A number of approximations and connections with other methods are discussed.
openaire +3 more sources
Antibacterial activities, DFT and QSAR studies of quinazolinone compounds
Bulletin of the Chemical Society of Ethiopia, 2016 The quinazolinone compounds (1 and 2) in this work were examined for their in vitro antibacterial activities against gram-positive (Staphylococcus aureus) and gram-negative bacteria (Klebsiella pneumonia, Proteus bacilli and Shigella flexneri).
A. G. Al-Sehemi +3 more
doaj +1 more source
Tumour–host interactions in Drosophila: mechanisms in the tumour micro‐ and macroenvironment
Molecular Oncology, EarlyView.This review examines how tumour–host crosstalk takes place at multiple levels of biological organisation, from local cell competition and immune crosstalk to organism‐wide metabolic and physiological collapse. Here, we integrate findings from Drosophila melanogaster studies that reveal conserved mechanisms through which tumours hijack host systems to ...
José Teles‐Reis, Tor Erik Rusten
wiley +1 more source