Electronic Structure of Liquid Charge-Transfer Alloys: A Numerical Study

1994 ◽  
Vol 98 (37) ◽  
pp. 9146-9152 ◽  
Author(s):  
Thorsten Koslowski ◽  
David E. Logan
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Numerical Study ◽  
Structure Of Liquid

scholarly journals Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways

2021 ◽  
Author(s):  
Federico Coppola ◽  
Paola Cimino ◽  
Umberto Raucci ◽  
Maria Gabriella Chiariello ◽  
Alessio Petrone ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Main Role ◽  
Photoinduced Charge Transfer ◽  
Electronic Structure Methods ◽  
Franck Condon ◽  
Photoinduced Charge

We present electronic structure methods to unveil non-radiative pathways of photoinduced charge transfer (CT) reactions that play a main role in photophysics and light harvesting technologies. A prototypical π-stacked molecular...

Molecular Dynamics Study Of Si/Si3N4 Interface

1996 ◽  
Vol 446 ◽  
Author(s):  
Martina E. Bachlechner ◽  
Ingvar Ebbsjö ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Interface Structure ◽  
Bond Bending ◽  
Three Body ◽  
Structure Calculations ◽  
Weber Potential

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

scholarly journals Cationic and Anionic Impact on the Electronic Structure of Liquid Water

2017 ◽  
Vol 8 (16) ◽  
pp. 3759-3764 ◽  
Author(s):  
Zhong Yin ◽  
Ludger Inhester ◽  
Sreevidya Thekku Veedu ◽  
Wilson Quevedo ◽  
Annette Pietzsch ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Liquid Water ◽  
Structure Of Liquid
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