Combined treatment of relaxation and fluctuation dynamics in the calculation of two-dimensional electronic spectra

2014 ◽  
Vol 141 (11) ◽  
pp. 114106 ◽  
Author(s):  
Joachim Seibt ◽  
Tõnu Pullerits
Keyword(s):  
Electronic Spectra ◽  
Combined Treatment ◽  
Two Dimensional ◽  
Fluctuation Dynamics ◽  
Relaxation And Fluctuation

scholarly journals Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates

2018 ◽  
Vol 207 ◽  
pp. 233-250 ◽  
Author(s):  
Javier Segarra-Martí ◽  
Vishal K. Jaiswal ◽  
Ana Julieta Pepino ◽  
Angelo Giussani ◽  
Artur Nenov ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Ground State ◽  
Electronic Spectra ◽  
Crucial Role ◽  
Electronic Spectroscopy ◽  
Two Dimensional ◽  
Molecular Conformations ◽  
Computational Strategy

A computational strategy to simulate two-dimensional electronic spectra (2DES) is introduced, which allows characterising ground state conformations of flexible nucleobase aggregates that play a crucial role in nucleic acid photochemistry.

scholarly journals Dual weighted residual error estimation for the finite cell method

2019 ◽  
Vol 27 (2) ◽  
pp. 101-122 ◽  
Author(s):  
Paolo Di Stolfo ◽  
Andreas Rademacher ◽  
Andreas Schröder
Keyword(s):  
Error Estimation ◽  
Error Control ◽  
Combined Treatment ◽  
Adaptive Strategy ◽  
Two Dimensional ◽  
Weighted Residual Method ◽  
Finite Cell Method ◽  
Cell Method ◽  
Quadrature Error ◽  
Finite Cell

Abstract The paper presents a goal-oriented error control based on the dual weighted residual method (DWR) for the finite cell method (FCM), which is characterized by an enclosing domain covering the domain of the problem. The error identity derived by the DWR method allows for a combined treatment of the discretization and quadrature error introduced by the FCM. We present an adaptive strategy with the aim to balance these two error contributions. Its performance is demonstrated for several two-dimensional examples.

The origin of absorptive features in the two-dimensional electronic spectra of rhodopsin

2018 ◽  
Vol 20 (18) ◽  
pp. 12746-12754 ◽  
Author(s):  
Marwa H. Farag ◽  
Thomas L. C. Jansen ◽  
Jasper Knoester
Keyword(s):  
Electronic Spectra ◽  
Two Dimensional ◽  
Model Hamiltonian

A three-state three-mode model Hamiltonian reveals the origin of the absorptive features in the two-dimensional electronic spectra of rhodopsin.

Two-dimensional electronic spectra of an aggregating dye: simultaneous measurement of monomeric and dimeric line-shapes

2009 ◽  
Vol 11 (28) ◽  
pp. 5986 ◽  
Author(s):  
Alexandra Nemeth ◽  
Vladimír Lukeš ◽  
Jaroslaw Sperling ◽  
Franz Milota ◽  
Harald F. Kauffmann ◽  
...  
Keyword(s):  
Simultaneous Measurement ◽  
Electronic Spectra ◽  
Two Dimensional ◽  
Line Shapes
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