multiscale computations
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scholarly journals Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA

2019 ◽  
Vol 21 (32) ◽  
pp. 17971-17977 ◽  
Author(s):  
Davide Avagliano ◽  
Pedro A. Sánchez-Murcia ◽  
Leticia González
Keyword(s):  
Electron Transfer ◽  
Hole Injection ◽  
Duplex Dna ◽  
Multiscale Computations

The hole electron transfer of UV excited spiropyran intercalated in dsDNA is directional, asymmetric and regioselective, as shown by quantitative multiscale computations.

scholarly journals Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis

2017 ◽  
Vol 8 (8) ◽  
pp. 5682-5691 ◽  
Author(s):  
Juan J. Nogueira ◽  
Felix Plasser ◽  
Leticia González
Keyword(s):  
Absorption Spectrum ◽  
Charge Transfer ◽  
Uv Absorption ◽  
Electronic Delocalization ◽  
Uv Photons ◽  
Multiscale Computations ◽  
Wavefunction Analysis ◽  
Uv Absorption Spectrum

We show that in polyadenine UV photons are absorbed by excitons localized on up to three adjacent nucleobases.

scholarly journals Distributed Multiscale Computations Using the MAPPER Framework

2013 ◽  
Vol 18 ◽  
pp. 1106-1115 ◽  
Author(s):  
Mohamed Ben Belgacem ◽  
Bastien Chopard ◽  
Joris Borgdorff ◽  
Mariusz Mamoński ◽  
Katarzyna Rycerz ◽  
...  
Keyword(s):  
Multiscale Computations

scholarly journals Multiscale computations of mass transfer from buoyant bubbles

2012 ◽  
Vol 75 ◽  
pp. 456-467 ◽  
Author(s):  
B. Aboulhasanzadeh ◽  
S. Thomas ◽  
M. Taeibi-Rahni ◽  
G. Tryggvason
Keyword(s):  
Mass Transfer ◽  
Multiscale Computations
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