The role of solvation models on the computed absorption and emission spectra: the case of fireflies oxyluciferin

2019 ◽  
Vol 21 (8) ◽  
pp. 4613-4623 ◽  
Author(s):  
Cristina García-Iriepa ◽  
Madjid Zemmouche ◽  
Miguel Ponce-Vargas ◽  
Isabelle Navizet
Keyword(s):  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Solvation Models ◽  
Implicit And Explicit ◽  
Explicit Solvation ◽  
P Absorption

Absorption and emission energies calculation covering both implicit and explicit solvation models using oxyluciferin as the case of study.

scholarly journals Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models

2016 ◽  
Vol 12 (9) ◽  
pp. 4430-4439 ◽  
Author(s):  
L. Martínez-Fernández ◽  
A. J. Pepino ◽  
J. Segarra-Martí ◽  
A. Banyasz ◽  
M. Garavelli ◽  
...  
Keyword(s):  
Emission Spectra ◽  
Test Case ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Solvation Models

Aggregation phenomena in photobicyclised pyridinium salts

2017 ◽  
Vol 41 (23) ◽  
pp. 14589-14594 ◽  
Author(s):  
A. Aracena ◽  
M. C. Rezende ◽  
M. V. Encinas ◽  
C. Vergara ◽  
S. O. Vásquez
Keyword(s):  
Theoretical Calculations ◽  
Emission Spectra ◽  
Pyridinium Salts ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
P Absorption ◽  
Aggregation Phenomena

Absorption and emission spectra of PQPBF4 and BPDTQClO4 in water provide evidence, supported by theoretical calculations, of H-aggregation in this solvent.

scholarly journals Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family

2019 ◽  
Vol 21 (18) ◽  
pp. 9246-9254 ◽  
Author(s):  
G. V. Baryshnikov ◽  
R. R. Valiev ◽  
V. N. Cherepanov ◽  
N. N. Karaush-Karmazin ◽  
V. A. Minaeva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Photophysical Behavior

The electronic structure, absorption and emission spectra, aromaticity and photophysical behavior of the recently synthesized tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene compounds have been studied computationally.

Fine structure of the absorption and emission spectra of NI2+-ions in BALiF3

1995 ◽  
Vol 135 (1-4) ◽  
pp. 15-18 ◽  
Author(s):  
E. Martins ◽  
S. L. Baldochi ◽  
S. P. Morato ◽  
N. D. Vieira ◽  
A. Luci ◽  
...  
Keyword(s):  
Fine Structure ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra

QM/MM-Based Calculations of Absorption and Emission Spectra of LSSmOrange Variants

2016 ◽  
Vol 120 (49) ◽  
pp. 12454-12465 ◽  
Author(s):  
Maike Bergeler ◽  
Hideaki Mizuno ◽  
Eduard Fron ◽  
Jeremy N. Harvey
Keyword(s):  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra
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