Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study [PDF]
, 2011 Giuliano Malloci +3 more
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
Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study [PDF]
, 2012 Jun Yan +2 more
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
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
Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory [PDF]
, 2011 V. U. Nazarov, Giovanni Vignale
openalex +1 more source
How a Single 5 eV Electron Can Induce Double-Strand Breaks in DNA: A Time-Dependent Density Functional Theory Study. [PDF]
J Phys Chem BKumar A, Sevilla MD, Sanche L.
europepmc +1 more source
Variational Formulation of Time-Dependent Density Functional Theory [PDF]
, 2012 Jérôme Daligault
openalex +1 more source
Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory. [PDF]
RSC Adv, 2020 Wang C, Shao J, Chen F, Sheng X.
europepmc +1 more source