Results 161 to 170 of about 827,605 (367)

Many-Body Diagrammatic Expansion in a Kohn-Sham Basis: Implications for Time-Dependent Density Functional Theory of Excited States [PDF]

, 2001
I. V. Tokatly, Oleg Pankratov
openalex   +1 more source

Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models. [PDF]

RSC Adv, 2023
Hancock AC, Goerigk L.
europepmc   +1 more source

Decrypting cancer's spatial code: from single cells to tissue niches

Molecular Oncology, EarlyView.
Spatial transcriptomics maps gene activity across tissues, offering powerful insights into how cancer cells are organised, switch states and interact with their surroundings. This review outlines emerging computational, artificial intelligence (AI) and geospatial approaches to define cell states, uncover tumour niches and integrate spatial data with ...
Cenk Celik, Shi Pan, Eloise Withnell, Hou Wang Lam, Maria Secrier   +4 more
wiley   +1 more source

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives. [PDF]

JACS Au, 2023
Liao C, Kasper JM, Jenkins AJ, Yang P, Batista ER, Frisch MJ, Li X.   +6 more
europepmc   +1 more source

Microglia limit brain tumor development by restricting tumor cell proliferation and inducing T‐cell immunity

Molecular Oncology, EarlyView.
Microglia (BV2) and IL‐4‐treated BMDMs promote astrocytoma clustering and inhibit tumor growth, not shown in other macrophage cells. In vivo, microglial co‐implantation enhances CD8+ T cell infiltration, elevates Granzyme B, lowers circulating MDSCs, and extends survival only in immune‐competent mice, but not in immune‐deficient mice.
Tzu‐Chieh Sun, Ching‐Fang Yu, Sheng‐Yan Wu, Wei‐Chung Cheng, Chi‐Shiun Chiang, Fang‐Hsin Chen   +5 more
wiley   +1 more source

Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory [PDF]

, 2001
Ferdinand C. Grozema, R. Telesca, Harry T. Jonkman, L. D. A. Siebbeles, J. G. Snijders   +4 more
openalex   +1 more source

Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra. [PDF]

J Chem Theory Comput, 2022
Annegarn M, Kahk JM, Lischner J.
europepmc   +1 more source

Earthing effects on mitochondrial function: ATP production and ROS generation

FEBS Open Bio, EarlyView.
In contrast to sham and naive controls, grounded mitochondria not only exhibit significantly enhanced energy production but also demonstrate a remarkable reduction in membrane potential and oxidative stress. This suggests a profound improvement in mitochondrial health, presenting a promising avenue for therapeutic interventions.
Cecilia Giulivi, Richard Kotz
wiley   +1 more source

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

npj Computational Materials
Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies.
Logan Ward, Ben Blaiszik, Cheng-Wei Lee, Troy Martin, Ian Foster, André Schleife   +5 more
doaj   +1 more source

Relativistic effects on the optical response of InSb by time-dependent density-functional theory [PDF]

, 2001
F. Kootstra, P. L. de Boeij, H. Aissa, J. G. Snijders   +3 more
openalex   +1 more source