Sebastian Fernández-Alberti

GPU-Accelerated Large-Scale Nonadiabatic Excited State Molecular Dynamics

Vishikh Athavale, Sebastian Fernández-Alberti, Adrian E. Roitberg, Maksim Kulichenko et autres

Nonadiabatic molecular dynamics is essential for simulating photoinduced processes, but its application to large molecular systems is often limited by the cost of repeatedly evaluating excited-state energies, forces, and nonadiabatic couplings. Here, we present a GPU-accelerated implementation of trajectory surface hopping within …

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Effects of Mutations on Tandem-Repeat Proteins Conformation Mechanisms. Application to the Phosphatase PP2A

Matias Chiappinelli, Tadeo Enrique Saldaño, Silvio C. E. Tosatto, Sergei Grudinin et autres

Tandem repeat proteins (TRPs) are composed of arrays of repeating structural units that assemble into extended, superhelical, or horseshoe-shaped architectures stabilized primarily by short-range interactions. The unique sequence-structure-dynamics-function relationships of TRPs have been the subject of extensive investigation, aiming to elucidate the …

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Covalent Control of Excitonic Interactions in Perylenediimide Trimers: A Computational Study

Ajay Khanna, Jean‐Hubert Olivier, Sebastian Fernández-Alberti, Sergei Tretiak

Covalently tethering chromophores is an emerging strategy to control the structure and function of supramolecular aggregates for organic electronic applications. In this study, we employ first-principles calculations to elucidate structure–property relationships in three perylenediimide (PDI) trimer systems: a noncovalent assembly (u-PDI 3 …

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Simulated transient absorption reveals torsion-dependent nonradiative relaxation in a near-infrared nanographene emitter

Royle Perez Castillo, Victor Manuel Freixas Lemus, Hassiel Negrin‐Yuvero, Maxim F. Gelin et autres

Functionalized nanographenes are emerging near-infrared emitters, yet the microscopic pathways underlying their ultrafast excited-state dynamics remain elusive. Here, we combine atomistic nonadiabatic simulations with transient absorption (TA) modeling to analyze the relaxation mechanisms in a donor-acceptor nanographene. We find that, during the …

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Conformation-Dependent Excited-State Dynamics and Transient Absorption in Dibenzoterrylene

Royle Perez Castillo, Braden M. Weight, Sergei Tretiak, Sebastian Fernández-Alberti

Dibenzoterrylene (DBT) is an organic single-photon emitter widely studied for applications in quantum optics and molecular photonics. Although DBT is not typically regarded as a highly flexible molecule, its energy...

High-Performance Semiempirical Excited-State Molecular Dynamics: A Step Toward Data-Driven Photodynamics

Vishikh Athavale, Maksim Kulichenko, Sebastian Fernández-Alberti, Anders Niklasson et autres

We introduce excited-state molecular dynamics (ESMD) in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born-Oppenheimer (single-surface) dynamics using configuration-interaction singles and random phase approximation for excited-states, allowing long trajectories and large statistical ensembles to be …

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Covalent Control of Excitonic Interactions in Perylene Diimide Trimers: A Computational Study

Ajay Khanna, Jean‐Hubert Olivier, Sebastian Fernández-Alberti, Sergei Tretiak

Covalently tethering chromophores is an emerging strategy to control the structure and function of supramolecular aggregates for organic electronic applications. In this study, we employ first principle calculations to elucidate structure-property relationships in three perylene diimide (PDI) trimer systems: a non-covalent assembly …

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Ground and Excited State Gradients with End-to-End Differentiable Semiempirical Quantum Chemistry

Vishikh Athavale, Maksim Kulichenko, Nikita S. Fedik, Sebastian Fernández-Alberti et autres

Accurate and efficient gradients of molecular energy with respect to nuclear degrees of freedom are essential for geometry optimization and molecular dynamics, including simulations beyond the Born-Oppenheimer regime. A common approach involves deriving analytical formulas for new electronic-structure methods, which is often …

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Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Léon L. E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle, Aaron Kelly et autres

, was held in May 2024 to address this issue. This Perspective highlights the key challenges identified during the workshop in defining molecular benchmarks for nonadiabatic dynamics. Specifically, this work outlines some preliminary observations on essential components needed for simulations and proposes …

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Pinning Excited State Self-Trapping with All-Benzene Trefoil Knot

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 …

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Simulation of ultrafast transient absorption spectra of a perylene-based light harvesting antenna

Royle Perez Castillo, Victor M. Freixas, A. Martínez-Mesa, Llinersy Uranga-Piña et autres

two possible pathways: either through transient exciton localization on the second donor unit or by direct transfer to the acceptor. The simulated TA-PP spectra clearly capture these distinct energy transfer pathways and enable a detailed comparison of their relative efficiencies. This highlights …

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Tuning Electronic Relaxation of Nanorings Through Their Interlocking

Laura Alfonso‐Hernandez, Victor M. Freixas, Tammie R. Gibson, Sergei Tretiak et autres

Electronic and vibrational relaxation processes can be optimized and tuned by introducing alternative pathways that channel excess energy more efficiently. An ensemble of interacting molecular systems can help overcome the bottlenecks caused by large energy gaps between intermediate excited states involved in …

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