Results 171 to 180 of about 811,445 (252)

Time-dependent quasiparticle current-density-functional theory of x-ray nonlinear response functions [PDF]

, 2004
Oleg L. Berman, Shaul Mukamel
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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

Quantum many-body dynamics in a Lagrangian frame: II. Geometric formulation of time-dependent density functional theory [PDF]

, 2005
I. V. Tokatly
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Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm-Dancoff Approximation of Time-Dependent Density Functional Theory. [PDF]

J Chem Theory Comput
Sertcan Gökmen B, Hutter J, Hehn AS.
europepmc   +1 more source

Enhancing the Photoelectric Properties of Zinc Porphyrin Dyes by Introducing Five-Membered Heterocyclic Rings into the Electron Donor: A Density Functional Theory and Time-Dependent Density Functional Theory Study. [PDF]

ACS Omega, 2021
Yuan Q, Yu Y, Sun Z, Song X.
europepmc   +1 more source

Measuring the Kernel of Time-Dependent Density Functional Theory with X-Ray Absorption Spectroscopy of3dTransition Metals [PDF]

, 2005
Andreas Scherz, E. K. U. Gross, Heiko Appel, Clemens Sorg, K. Baberschke, Heiko Wende, K. Burke   +6 more
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Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory. [PDF]

J Phys Chem Lett
Wang YS, Zhong Manis JX, Rohan MC, Orlando TM, Kretchmer JS.   +4 more
europepmc   +1 more source

Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system [PDF]

, 2006
Carsten A. Ullrich
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Benchmarking Functionals for Strong-Field Light-Matter Interactions in Adiabatic Time-Dependent Density Functional Theory. [PDF]

J Phys Chem Lett
Neufeld O, Tancogne-Dejean N, Rubio A.
europepmc   +1 more source

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. [PDF]

Phys Chem Chem Phys, 2020
Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y.   +9 more
europepmc   +1 more source