Impact of the core on the inter-branch exciton exchange in dendrimers

Bonilla, Valeria; Lemus, Victor Manuel Freixas; Fernández-Alberti, Sebastián; Galindo, Johan F.

doi:10.1039/d2cp06009d

Cited by 3 publications

(1 citation statement)

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“…The latter provides a fast and sufficiently accurate description of the excited state manifold for molecules in the range of one-three hundred atoms and including up to a few dozen excited states. Furthermore, analytical routines allow on-the-fly calculation of excited states nonadiabatic couplings , and gradients. − The combination of these features has allowed the application of NEXMD to study a broad range of materials including polymers, − dendrimers, ,− nanorings and nanobelts, − light harvesting complexes, ,, and energetic materials. − …”

Section: Introductionmentioning

confidence: 99%

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Freixas

Malone

et al. 2023

J. Chem. Theory Comput.

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We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2.0 incorporates new implementations of two hybrid quantum-classical dynamics methods, namely, Ehrenfest dynamics (EHR) and the Ab-Initio Multiple Cloning sampling technique for Multiconfigurational Ehrenfest quantum dynamics (MCE-AIMC or simply AIMC), which are alternative options to the previously implemented trajectory surface hopping (TSH) method. To illustrate these methodologies, we outline a direct comparison of these three hybrid quantum-classical dynamics methods as implemented in the same NEXMD framework, discussing their weaknesses and strengths, using the modeled photodynamics of a polyphenylene ethylene dendrimer building block as a representative example. We also describe the expanded normal-mode analysis and constraints for both the ground and excited states, newly implemented in the NEXMD v2.0 framework, which allow for a deeper analysis of the main vibrational motions involved in vibronic dynamics. Overall, NEXMD v2.0 expands the range of applications of NEXMD to a larger variety of multichromophore organic molecules and photophysical processes involving quantum coherences and persistent couplings between electronic excited states and nuclear velocity.

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Section: Introductionmentioning

confidence: 99%

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Freixas

Malone

et al. 2023

J. Chem. Theory Comput.

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Cavity Manipulation of Attosecond Charge Migration in Conjugated Dendrimers

Zhang,

Gu,

Freixas

et al. 2024

J. Am. Chem. Soc.

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Dendrimers are branched polymers with wide applications to photosensitization, photocatalysis, photodynamic therapy, photovoltaic conversion, and light sensor amplification. The primary step of numerous photophysical and photochemical processes in many molecules involves ultrafast coherent electronic dynamics and charge oscillations triggered by photoexcitation. This electronic wavepacket motion at short times where the nuclei are frozen is known as attosecond charge migration. We show how charge migration in a dendrimer can be manipulated by placing it in an optical cavity and monitored by time-resolved X-ray diffraction. Our simulations demonstrate that the dendrimer charge migration modes and the character of photoexcited wave function can be significantly influenced by the strong light-matter interaction in the cavity. This presents a new avenue for modulating initial ultrafast charge dynamics and subsequently controlling coherent energy transfer in dendritic nanostructures.

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Transient-absorption spectroscopy of dendrimers via nonadiabatic excited-state dynamics simulations

Perez-Castillo,

Freixas,

Mukamel

et al. 2024

Chem. Sci.

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Impact of the core on the inter-branch exciton exchange in dendrimers

Abstract: Organic dendrimers with π conjugated systems are capable of capturing solar energy as a renewable source for human use. Nonetheless, further study regarding the relationship between the structure and the...

Cited by 3 publications

References 57 publications

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Cavity Manipulation of Attosecond Charge Migration in Conjugated Dendrimers

Transient-absorption spectroscopy of dendrimers via nonadiabatic excited-state dynamics simulations

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