Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system [PDF]
, 2006 Carsten A. Ullrich
openalex +1 more source
On the Topological Phase around Conical Intersections with Tamm-Dancoff Linear-Response Time-Dependent Density Functional Theory. [PDF]
J Phys Chem ATaylor JT, Tozer DJ, Curchod BFE.
europepmc +1 more source
Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations. [PDF]
Phys Chem Chem Phys, 2020 Pei Z +9 more
europepmc +1 more source
Quantum Electrodynamical time-dependent density functional theory
, 2017 The last two decades have witnessed increasing experimental interest in the study and control of many-electron systems strongly interacting with quantum electromagnetic fields. This includes notable experiments in the areas of cavity and circuit quantum electrodynamics, quantum computing via photon mediated atom entanglement, electromagnetically ...
openaire +2 more sources
Advanced Biology, EarlyView.The glomerular filtration barrier (GFB) is the first step of blood filtration by the kidneys. The concerning increase of kidney diseases makes the development of new models essential. In this context, microphysiological glomerular filtration barriers focus on closely reproducing the physiological architecture of the in vivo GFB: podocytes, glomerular ...
Manon Miran +5 more
wiley +1 more source
Nonadiabatic electron dynamics in time-dependent density-functional theory [PDF]
, 2006 Carsten A. Ullrich, I. V. Tokatly
openalex +1 more source
Photoinduced Autopromoted Ni-Catalyzed Three-Component Arylsulfonation Inspired by Density Functional Theory/Time-Dependent Density Functional Theory-Simulated Photoactive Nickel Species. [PDF]
Org LettZhang F +7 more
europepmc +1 more source
Advanced Biology, EarlyView.A detailed workflow for recombinant GALC production and characterization is presented to support enzyme replacement therapy for Krabbe disease. In vitro assays demonstrate that physiological GALC doses restore enzymatic activity and autophagic flux without affecting cell viability, whereas higher doses impair autophagy and reduce viability.
Ambra Del Grosso +5 more
wiley +1 more source
Use of noncollinear exchange‐correlation potentials in multiplet resolutions by time‐dependent density functional theory [PDF]
, 2006 Fan Wang, Tom Ziegler
openalex +1 more source
A Human Feedback Strategy for Photoresponsive Molecules in Drug Delivery: Utilizing GPT-2 and Time-Dependent Density Functional Theory Calculations. [PDF]
PharmaceuticsHu J, Wu P, Wang S, Wang B, Yang G.
europepmc +1 more source