Results 101 to 110 of about 25,810,607 (294)
Geometric Time-Dependent Density Functional Theory
We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density.
Lewin, Mathieu +5 more
core +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
Molecular Oncology, EarlyView.This study shows that lung adenocarcinomas exploit developmental branching morphogenesis to acquire a therapy resistant basal‐like tumour cell state. This process was found to be regulated by combined TP53 loss‐of‐function and type‐I interferon signalling, identifying a novel axis for biomarker and therapeutic target discovery.
Kamila J Bienkowska +13 more
wiley +1 more source
Applications of Time-Dependent Density Functional Theory
, 2004 International audienceThe progress of experimental techniques makes more and more precise measurements available. Their interpretation requires improved theoretical tools.
Botti, Silvana
core +1 more source
A snapshot of time-dependent density-functional theory
APL Computational PhysicsTime-dependent density functional theory (TDDFT) is an extension of ground-state density-functional theory, which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear regime, including coupled electron–nuclear dynamics.
openaire +2 more sources
Molecular Oncology, EarlyView.Combining osimertinib with the STING agonist ADU‐S100 activates innate and adaptive immunity to overcome the non‐inflamed microenvironment of Egfr‐mutant lung cancer. This combination increases NK and CD8+ T‐cell infiltration, associated with activation of the STING‐IRF3 pathway and local immunogenic cell death.
Jun Nishimura +19 more
wiley +1 more source
Time-dependent density-matrix-functional theory
, 2007 Although good progress has been made in the calculation of correlation energies from total energy expressions which are implicit functionals of the one-particle reduced density matrix, and explicit functionals of the natural orbitals (NOs) and their ...
Gritsenko, O.V. +2 more
core +1 more source
Nonequilibrium green functions in time-dependent current-density-functional theory [PDF]
, 2003 We give an overview of the underlying concepts of time-dependent current-density functional theory (TDCDFT). We show how the basic equations of TDCDFT can be elegantly derived using the time contour method of nonequilibrium Green function theory.
Van Leeuwen, Robert
core +4 more sources
Loss of IGF‐1R impairs DNA‐PKcs recruitment to chromatin leading to defective end‐joining
Molecular Oncology, EarlyView.IGF‐1R promotes radioresistance by facilitating DNA‐PKcs recruitment to chromatin, enabling non‐homologous end‐joining (NHEJ) repair of double‐strand breaks. Inhibition or loss of IGF‐1R disrupts this recruitment to damage sites, driving compensatory reliance on microhomology‐mediated end‐joining (MMEJ) repair.
Matthew O. Ellis +3 more
wiley +1 more source
Molecular Oncology, EarlyView.We identify USP29 as the only DUB mirroring CA9 expression, a marker of hypoxia and HIF pathway activation associated with PCA aggressiveness. USP29 stabilizes HIF‐1α and HIF‐2α via a noncanonical mechanism that is independent of PHD/pVHL activity yet relies on proteasomal regulation, establishing USP29 as a previously unrecognized regulator of hypoxic
Amelie S Schober +16 more
wiley +1 more source