Reparametrizing MNDO for Excited-State Calculations by Using ab Initio Effective Hamiltonian Theory:  Application to the 2,4-Pentadien-1-iminium Cation

1998 ◽  
Vol 102 (5) ◽  
pp. 852-860 ◽  
Author(s):  
Charles H. Martin ◽  
Robert R. Birge
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Effective Hamiltonian ◽  
Hamiltonian Theory ◽  
Theory Application

Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity

2019 ◽  
Vol 21 (7) ◽  
pp. 3606-3614 ◽  
Author(s):  
Maria Gabriella Chiariello ◽  
Umberto Raucci ◽  
Federico Coppola ◽  
Nadia Rega
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Time Resolved ◽  
Anharmonic Coupling ◽  
New Time

We adopted excited state ab initio dynamics and a new time resolved vibrational analysis to unveil coupling between modes promoting photorelaxation.

Theoretical insights on the excited-state-deactivation mechanisms of protonated thymine and cytosine

2021 ◽  
Vol 23 (14) ◽  
pp. 8916-8925
Author(s):  
Leila Shahrokh ◽  
Reza Omidyan ◽  
Gholamhassan Azimi
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Simulation Methods ◽  
Protonated Cytosine ◽  
Protonated Thymine ◽  
Ring Deformation ◽  
Deactivation Mechanism

Excited-state deactivation mechanism of protonated cytosine and thymine is investigated based on ab initio and NAMD simulation methods. The ring deformation from C6 region is suggested to play the most prominent role in deactivation mechanism.

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Monitoring the intramolecular charge transfer process in the Z907 solar cell sensitizer: a transient Vis and IR spectroscopy and ab initio investigation

2015 ◽  
Vol 17 (33) ◽  
pp. 21594-21604 ◽  
Author(s):  
Nicolò Azzaroli ◽  
Maria Grazia Lobello ◽  
Andrea Lapini ◽  
Alessandro Iagatti ◽  
Laura Bussotti ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Solar Cell ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Transfer Process ◽  
Intramolecular Charge Transfer ◽  
Charge Transfer Process ◽  
Tddft Calculations ◽  
Semiconductor Substrates

The excited state dynamics of Z907 in solution and on semiconductor substrates has been studied with ultrafast UV/Vis and IR spectroscopy and DFT/TDDFT calculations.

scholarly journals Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

Energies ◽  
2020 ◽  
Vol 13 (14) ◽  
pp. 3516
Author(s):  
Maurizia Palummo ◽  
Daniele Varsano ◽  
Eduardo Berríos ◽  
Koichi Yamashita ◽  
Giacomo Giorgi
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Synthesis And Characterization ◽  
Double Perovskites ◽  
Halide Perovskite

In view of their applicability in optoelectronics, we review here the relevant structural, electronic, and optical features of the inorganic Pb-free halide perovskite class. In particular, after discussing the reasons that have motivated their introduction in opposition to their more widely investigated organic-inorganic counterparts, we highlight milestones already achieved in their synthesis and characterization and show how the use of ab initio ground and excited state methods is relevant in predicting their properties and in disclosing yet unsolved issues which characterize both ternary and quaternary stoichiometry double-perovskites.

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