A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron-Nuclear Dynamics and Pump-Probe Spectroscopy Simulations

Autor: Franco P. Bonafé, Thomas Frauenheim, Carlos R. Medrano, Federico J. Hernández, Cristián G. Sánchez, Ben Hourahine, Bálint Aradi

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
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Journal of Chemical Theory and Computation

The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the power of the a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de8586fee9db842b7bf55ea9b3494e4e
https://pubmed.ncbi.nlm.nih.gov/32511909

Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates

Autor: Cristián G. Sánchez, M. Belén Oviedo, Carlos R. Medrano

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, leading to the manipula

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6748641e8afcea25c3c32f0be77d3a13
http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp00231e/unauth#!divAbstract