Results 181 to 190 of about 811,445 (252)

Application of time-dependent density-functional theory to electron-ion couplng in ethylene

, 2002
G. F. Bertsch, J. J. GIANSIRACUSA, Kazuhiro Yabana   +2 more
openalex   +2 more sources

octopus: a tool for the application of time‐dependent density functional theory [PDF]

, 2006
Alberto Castro, Heiko Appel, Micael J. T. Oliveira, Carlo Andrea Rozzi, Xavier Andrade, Florian Lorenzen, Miguel A. L. Marques, E. K. U. Gross, Ángel Rubio   +8 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 A
Taylor 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, Yang J, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y.   +9 more
europepmc   +1 more source

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory [PDF]

, 2006
Marco Caricato, Benedetta Mennucci, Jacopo Tomasi, Francesca Ingrosso, Roberto Cammi, Stefano Corni, Giovanni Scalmani   +6 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 Lett
Zhang F, Cheng XF, Liang X, Hu DD, Gao Q, Wang H, Wu P, Li Y.   +7 more
europepmc   +1 more source

Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy [PDF]

, 2006
Brent Walker, A. Marco Saitta, Ralph Gebauer, Stefano Baroni   +3 more
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]

Pharmaceutics
Hu J, Wu P, Wang S, Wang B, Yang G.
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

How a Single 5 eV Electron Can Induce Double-Strand Breaks in DNA: A Time-Dependent Density Functional Theory Study. [PDF]

J Phys Chem B
Kumar A, Sevilla MD, Sanche L.
europepmc   +1 more source