Results 41 to 50 of about 156,250 (254)

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

, 2021
Per- and polyfluoroalkyl substances (PFASs) are hazardous, carcinogenic, and bioaccumulative contaminants found in drinking water sources. To mitigate and remove these persistent pollutants, recent experimental efforts have focused on photo-induced ...
Zulfikhar, Ali, Bryan, Wong, Sharma, Yamijala, Ravindra, Shinde, Kota, Hanasaki   +4 more
core   +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

Extended Time-Dependent Density Functional Theory for Multibody Densities

Physical Review Letters
Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, van Leeuwen's theorem [Phys. Rev. Lett. 82, 3863 (1999)] guarantees how to construct a unique potential with the same one-body density evolution.
Jiong-Hang Liang, Tian-Xing Hu, D. Wu, Zheng-Mao Sheng, J. Zhang   +4 more
openaire   +3 more sources

Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory. [PDF]

, 1998
An accurate determination of frequency-dependent molecular hyperpolarizabilities is at the same time of possible technological importance and theoretically challenging.
Snijders, J. G., Baerends, E. J., J. G. Snijders, Gisbergen, S.J.A. van, E. J. Baerends, S. J. A. van Gisbergen, Baerends, E.J., Snijders, J.G., van Gisbergen, S. J. A., van Gisbergen, S.J.A.   +9 more
core   +1 more source

Network divergence analysis identifies adaptive gene modules and two orthogonal vulnerability axes in pancreatic cancer

Molecular Oncology, EarlyView.
Tumors contain diverse cellular states whose behavior is shaped by context‐dependent gene coordination. By comparing gene–gene relationships across biological contexts, we identify adaptive transcriptional modules that reorganize into distinct vulnerability axes.
Brian Nelson, Lyanne Delgado‐Coka, Natalia Marchenko, Luisa F. Escobar‐Hoyos, Kenneth R. Shroyer, Alisa Yurovsky, Trey Ideker, Gábor Balázsi, Thomas MacCarthy, Scott Powers   +9 more
wiley   +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

COMP–PMEPA1 axis promotes epithelial‐to‐mesenchymal transition in breast cancer cells

Molecular Oncology, EarlyView.
This study reveals that cartilage oligomeric matrix protein (COMP) promotes epithelial‐to‐mesenchymal transition (EMT) in breast cancer. We identify PMEPA1 (protein TMEPAI) as a novel COMP‐binding partner that mediates EMT via binding to the TSP domains of COMP, establishing the COMP–PMEPA1 axis as a key EMT driver in breast cancer.
Konstantinos S. Papadakos, Gilar Gorji‐bahri, Lejla Gradjan, Julia Zajac, Kacper Gil, Yvonne Thokozile Nduku, Anna M. Blom   +6 more
wiley   +1 more source

Existence and convergence results for the Galerkin approximation of an electronic density functional [PDF]

, 2010
We formulate and analyze a model for the study of finite clusters of atoms or localized defects in infinite crystals based on orbital-free density functional theory.
CHRISTOPH ORTNER, Langwallner, Bernhard, BERNHARD LANGWALLNER, ENDRE SÜLI, Sueli, E, Ortner, Christoph, Ortner, C, Langwallner, B, Süli, Endre   +8 more
core   +1 more source

Pre‐analytical optimization of cell‐free DNA and extracellular vesicle‐derived DNA for mutation detection in liquid biopsies

Molecular Oncology, EarlyView.
Pre‐analytical handling critically determines liquid biopsy performance. This study defines practical best‐practice conditions for cell‐free DNA (cfDNA) and extracellular vesicle–derived DNA (evDNA), showing how processing time, storage conditions, tube type, and plasma input volume affect DNA integrity and mutation detection.
Jonas Dohmen, Lucrezia De Santis, Bret M. Stephens, Vincent Bernard, Jörg C. Kalff, Lara Braun, Phillipp Leyendecker, Johannes Röttgen, Daniel Weissinger, Anirban Maitra, Paola A. Guerrero, Alexander Semaan   +11 more
wiley   +1 more source

A Brief Compendium of Time-Dependent Density Functional Theory [PDF]

Brazilian Journal of Physics, 2013
Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework, practical aspects, and applications of TDDFT.
Ullrich, Carsten A., Yang, Zeng-hui
openaire   +2 more sources