Results 171 to 180 of about 811,421 (270)

Charge‐Transfer Excitations: A Challenge for Time‐Dependent Density Functional Theory That Has Been Met [PDF]

, 2017
Stephan Kümmel
openalex   +1 more source

Correction: Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

, 2022
Daniel R. Nascimento, Niranjan Govind
openalex   +2 more sources

Correction: Revealing the photocatalytic dissociation of water molecules on rutile TiO₂ surface <i>via</i> hybrid functional based linear response time-dependent density functional theory. [PDF]

Chem Sci
Wang L, Liu X, Li Q, Yang J, Hu W.
europepmc   +1 more source

Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches. [PDF]

Struct Dyn, 2022
Rodrigues GLS, Diesen E, Voss J, Norman P, Pettersson LGM.   +4 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

Investigation of Aggregation Induced Emission Mechanism of Tetrabenzoheptafulvalene Derivative by Spin-Flip Time-Dependent Density Functional Theory (SF-TDDFT). [PDF]

Chem Asian J
Aarzoo, Roy RK.
europepmc   +1 more source

Revealing the photocatalytic dissociation of water molecules on rutile TiO₂ surface <i>via</i> hybrid functional based linear response time-dependent density functional theory. [PDF]

Chem Sci
Wang L, Liu X, Li Q, Yang J, Hu W.
europepmc   +1 more source

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores. [PDF]

J Chem Theory Comput, 2020
Shao Y, Mei Y, Sundholm D, Kaila VRI.
europepmc   +1 more source

Time-dependent density-matrix functional theory for trion excitations: Application to monolayerMoS2and other transition-metal dichalcogenides

, 2014
Alfredo Ramírez-Torres, Volodymyr Turkowski, Talat S. Rahman   +2 more
openalex   +2 more sources

Interaction of a 1,3-Dicarbonyl Toxin with Ru(II)-Biimidazole Complexes for Luminescence Sensing: A Spectroscopic and Photochemical Experimental Study Rationalized by Time-Dependent Density Functional Theory Calculations. [PDF]

Inorg Chem, 2022
Quílez-Alburquerque J, García-Iriepa C, Marazzi M, Descalzo AB, Orellana G.   +4 more
europepmc   +1 more source