Accès ouvert
2025
article
OpenAlex
Victor M. Freixas, Nicolas Oldani, Laura Alfonso‐Hernandez, Dianelys Ondarse-Alvarez et autres
The synthesis of novel carbon nanostructures with unique topologies expands the landscape of organic molecules, introducing new chemical properties and potential applications. Carbon nanorings, composed of cyclic paraphenylene (CPP) chains, serve as a versatile scaffold for designing materials with unique molecular architectures …
us, ar, co
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2024
article
OpenAlex
Nicolas Oldani, Victor M. Freixas, Dianelys Ondarse-Alvarez, Sahar Sharifzadeh et autres
Energy transfer processes among units of light-harvesting homo-oligomers impact the efficiency of these materials as components in organic optoelectronic devices such as solar cells. Perylene diimide (PDI), a prototypical dye, features exceptional light absorption and highly tunable optical and electronic properties. These …
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2023
article
OpenAlex
Hassiel Negrin‐Yuvero, Victor M. Freixas, Dianelys Ondarse-Alvarez, Laura Alfonso‐Hernandez et autres
Photoinduced intramolecular energy transfers in multichromophoric molecules involve nonadiabatic vibronic channels that act as energy transfer funnels. They commonly take place through specific directions of motion dictated by the nonadiabatic coupling vectors. Vibrational funnels may support persistent coherences between electronic states and …
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2023
article
OpenAlex
Hassiel Negrin‐Yuvero, Victor M. Freixas, Dianelys Ondarse-Alvarez, Ana Estela Ledesma et autres
Progress in the synthesis of new carbon nanorings and nanobelts broadens the library of materials with unique structural and optical properties that can be attractive for further potential applications in host–guest chemistry, nanoelectronics, and photonics. Herein, we study the photoexcitation and subsequent …
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2020
article
OpenAlex
Victor M. Freixas, Tammie Nelson, Dianelys Ondarse-Alvarez, Parmeet Nijjar et autres
Simulation of electronic dynamics in realistically large molecular systems is a demanding task that has not yet achieved the same level of quantitative prediction already realized for its static counterpart. This is particularly true for processes occurring beyond the Born-Oppenheimer regime. Non-adiabatic …
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Accès ouvert
2019
article
OpenAlex
Victor M. Freixas, Dianelys Ondarse-Alvarez, Sergei Tretiak, Dmitry V. Makhov et autres
The efficiency of the intramolecular energy transfer in light harvesting dendrimers is determined by their well-defined architecture with high degree of order. After photoexcitation, through-space and through-bond energy transfer mechanisms can take place, involving vectorial exciton migration among different chromophores within dendrimer …
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Accès ouvert
2018
article
OpenAlex
Dianelys Ondarse-Alvarez, Tammie Nelson, John M. Lupton, Sergei Tretiak et autres
We explore the diverse origins of unpolarized absorption and emission of molecular polygons consisting of π-conjugated oligomer chains held in a bent geometry by strain controlled at the vertex units. For this purpose, we make use of atomistic nonadiabatic excited-state molecular dynamics …
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2018
article
OpenAlex
Beatriz Rodríguez-Hernández, Dianelys Ondarse-Alvarez, Nicolas Oldani, A. Martínez-Mesa et autres
Cyclic and bent conjugated molecular systems have tunable optical, structural, and dynamical features that differentiate them from their linear counterparts. Examples of such systems are [ n ]cycloparaphenylenes (CPPs), which consist of nanorings composed of n para-linked benzene units. Circular geometry and …
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Accès ouvert
2018
article
OpenAlex
Tammie Nelson, Dianelys Ondarse-Alvarez, Nicolas Oldani, B. Zurro Hernandez et autres
Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport in optoelectronic materials. Here, excited state dynamics simulations reveal a ubiquitous pattern in the evolution …
us, ar, co
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Accès ouvert
2018
article
OpenAlex
Tammie Nelson, Dianelys Ondarse-Alvarez, Nicolas Oldani, Beatriz Rodríguez-Hernández et autres
Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport in optoelectronic materials. Here, excited state dynamics simulations reveal a ubiquitous pattern in the evolution …
us, ar, co
(code pays fourni par la source)
Accès ouvert
2018
article
OpenAlex
Dianelys Ondarse-Alvarez, Nicolas Oldani, Adrián E. Roitberg, Valeria D. Kleiman et autres
Photoexcitation of multichromophoric light harvesting molecules induces a number of intramolecular electronic energy relaxation and redistribution pathways that can ultimately lead to ultrafast exciton self-trapping on a single chromophore unit. We investigate the photoinduced processes that take place on a phenylene-ethynylene dendrimer, …
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Accès ouvert
2016
article
OpenAlex
Dianelys Ondarse-Alvarez, Sevnur Kömürlü, Adrián E. Roitberg, Gustavo Pierdominici‐Sottile et autres
Dendrimers are arrays of coupled chromophores, where the energy of each unit depends on its structure and conformation. The light harvesting and energy funneling properties are strongly dependent on their highly branched conjugated architecture. Herein, the photoexcitation and subsequent ultrafast electronic energy …
ch, ar, us
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