Results 131 to 140 of about 1,809,685 (327)
Binding energies, molecular structures, and vibrational frequencies of transition metal carbonyls using density functional theory with gradient corrections [PDF]
, 1994 B. Delley +2 more
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Benchmarking the performance of time-dependent density functional theory methods on biochromophores.
Journal of Chemical Theory and Computation, 2019 Quantum chemical calculations are important for elucidating light-capturing mechanisms in photobiological systems. The time-dependent density functional theory (TDDFT) has become a popular methodology due to its balance between accuracy and computational
Y. Shao +3 more
semanticscholar +1 more source
Molecular Oncology, EarlyView.Overexpression of CHRDL2 in colon cancer cells makes them more stem‐like and resistant to chemo‐ and radiotherapy. CHRDL2‐high cells have upregulation of the WNT pathway, genes involved in the DNA damage response (DDR) pathway and epithelial‐to‐mesenchymal transition (EMT). This leads to quicker repair of damaged DNA and more cell migration.
Eloise Clarkson, Annabelle Lewis
wiley +1 more source
Molecules, 2016 The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin ...
Guo-Jun Kang, Chao Song, Xue-Feng Ren
doaj +1 more source
Current-density-functional theory of quantum dots in a magnetic field [PDF]
, 1994 M. Ferconi, Giovanni Vignale
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EMT‐associated bias in the Parsortix® system observed with pancreatic cancer cell lines
Molecular Oncology, EarlyView.The Parsortix® system was tested for CTC enrichment using pancreatic cancer cell lines with different EMT phenotypes. Spike‐in experiments showed lower recovery of mesenchymal‐like cells. This was confirmed with an EMT‐inducible breast cancer cell line.
Nele Vandenbussche +8 more
wiley +1 more source
Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
Physical Review XWe present the theoretical derivation and numerical implementation of the linear-response equations for relativistic quantum-electrodynamical density functional theory (QEDFT).
Lukas Konecny +4 more
doaj +1 more source
Molecular Oncology, EarlyView.Human cytomegalovirus infection is common in normal prostate epithelium, prostate tumor tissue, and prostate cancer cell lines. CMV promotes cell survival, proliferation, and androgen receptor signaling. Anti‐CMV pharmaceutical compounds in clinical use inhibited cell expansion in prostate cancer models in vitro and in vivo, motivating investigation ...
Johanna Classon +13 more
wiley +1 more source
Solving deep-learning density functional theory via variational autoencoders
Machine Learning: Science and TechnologyIn recent years, machine learning models, chiefly deep neural networks, have revealed suited to learn accurate energy-density functionals from data.
Emanuele Costa +2 more
doaj +1 more source
Local-scaling density-functional theory for excited states [PDF]
, 1991 Toshikatsu Koga
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