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An Ab Initio Multiple Cloning Method for Non-Adiabatic ExcitedState Molecular Dynamics in NWChem
(American Chemical Society, 2021-06)
The recently developed ab initio multiple cloning (AIMC) approach based on the multiconfigurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. ...
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
(Nature Publishing Group, 2018-12)
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 ...
Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer
(American Chemical Society, 2017-05)
Applying nonadiabatic excited-state molecular dynamics, we investigate excitation energy transfer and exciton localization dynamics in a chlorophyll a (Chla) dimer system at the interface of two monomers of light-harvesting ...
Modification of Optical Properties and Excited-State Dynamics by Linearizing Cyclic Paraphenylene Chromophores
(American Chemical Society, 2018-06)
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 ...
Intermolecular conical intersections in molecular aggregates
(Nature Publishing Group, 2021-01)
Conical intersections (CoIns) of multidimensional potential energy surfaces are ubiquitous in nature and control pathways and yields of many photo-initiated intramolecular processes. Such topologies can be potentially ...
Photoexcited energy transfer in a weakly coupled dimer
(American Chemical Society, 2015-06)
Nonadiabatic excited-state molecular dynamics (NA-ESMD) simulations have been performed in order to study the time-dependent exciton localization during energy transfer between two chromophore units of the weakly coupled ...
Non-radiative relaxation of photoexcited chlorophylls: Theoretical and experimental study
(Nature Publishing Group, 2015-09)
Nonradiative relaxation of high-energy excited states to the lowest excited state in chlorophylls marks the first step in the process of photosynthesis. We perform ultrafast transient absorption spectroscopy measurements, ...
Unraveling Direct and Indirect Energy Transfer Pathways in a Light-Harvesting Dendrimer
(American Chemical Society, 2020-10-15)
Light-harvesting and intramolecular energy funneling are fundamental processes in natural photosynthesis. A comprehensive knowledge of the main structural, dynamic, and optical properties that regulate the efficiency of ...
Self-trapping of excitons, violation of condon approximation, and efficient fluorescence in conjugated cycloparaphenylenes
(American Chemical Society, 2014-11)
Cycloparaphenylenes, the simplest structural unit of armchair carbon nanotubes, have unique optoelectronic properties counterintuitive in the class of conjugated organic materials. Our time-dependent density functional ...
Photoinduced dynamics in cycloparaphenylenes: planarization, electron-phonon coupling, localization and intra-ring migration of the electronic excitation.
(Royal Society of Chemistry, 2017-11)
Cycloparaphenylenes represent the smallest possible fragments of armchair carbon nanotubes. Due to their cyclic and curved conjugation, these nanohoops own unique photophysical properties. Herein, the internal conversion ...