Nonadiabatic Time-Dependent Spin-Density Functional Theory for strongly correlated systems
, 2013 We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations.
Rahman, Talat S., Turkowski, Volodymyr
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Molecular Oncology, EarlyView.Non‐thermal plasma treatment of melanoma cells induced epithelial‐mesenchymal transition (EMT) in a dose‐dependent fashion. This report highlights the critical need to further investigate potential adverse effects of non‐thermal plasma for cancer therapy and to optimize treatment parameters for clinical translation. Despite the promising results of non‐
Eline Biscop +10 more
wiley +1 more source
Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory
, 2014 We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons.
Appel, Heiko +4 more
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A nucleotide‐independent, pan‐RAS‐targeted DARPin elicits anti‐tumor activity in a multimodal manner
Molecular Oncology, EarlyView.We report a Designed Ankyrin Repeat Protein that binds and inhibits RAS proteins, which serve as central cell signaling hubs and are essential for the progression of many cancers. Its unique feature is that it does not discriminate between different RAS isoforms or mutations and is capable of binding to RAS in both its active (GTP‐bound) and inactive ...
Jonas N. Kapp +13 more
wiley +1 more source
Generalized Floquet theoretical formulation of time-dependent density functional theory for many-electron systems in multicolor laser fields [PDF]
, 1998 Dmitry A. Telnov, Shih‐I Chu
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Carbonyl sulphide under strong laser field: time-dependent density functional theory
, 2008 The first 52 fs of a time evolution of the electron density in OCS after an interaction with an intense sub 10 fs laser pulse are studied using the time-dependent density functional theory.
Bilalbegovic, G.
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Molecular Oncology, EarlyView.C–C chemokine receptor type 9 (CCR9) is an immune checkpoint in pancreatic ductal adenocarcinoma (PDAC). Novel anti‐CCR9 antibody SRB2 was evaluated in combination with cytotoxic chemotherapy in PDAC cells, patient‐derived organoids, patient‐derived xenografts, and humanized mouse models.
Hannah G. McDonald +18 more
wiley +1 more source
Exact subsystem time-dependent density-functional theory.
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 ...
Johannes Tölle +2 more
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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
Enhancing the applicability of multicomponent time-dependent density functional theory.
Journal of Chemical Physics, 2019 The multicomponent extension of time-dependent density functional theory (TDDFT) within the nuclear-electronic orbital (NEO) framework enables the calculation of both electronic and vibrational excitations simultaneously.
Tanner Culpitt +4 more
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