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Role of Vibronic Coupling for the Dynamics of Intersystem Crossing in Eu Complexes: an Avenue for Brighter Compounds.
J Chem Theory Comput
March 2025
Academic Unit of Cabo de Santo Agostinho, Federal Rural University of Pernambuco (UFRPE), Cabo de Santo Agostinho, 54518-430, Brazil.
Understanding the dynamics of photophysical processes in Ln complexes remains challenging due to the intricate nature involving the metallic center, where sensitization (antenna effect) plays a pivotal role. Current studies have often overlooked the vibronic coupling within the antenna effect, leading to incomplete insights into excited-state dynamics. To address these shortcomings, we introduce a novel theoretical and computational approach that leverages the impact of the vibrational modes of the S and T states in this effect through the correlation function formalism, offering a comprehensive view of intersystem crossing (ISC).
View Article and Find Full Text PDFShort-time accuracy and intra-electron correlation for nonadiabatic quantum-classical mapping approaches.
J Chem Phys
December 2024
Pitaevskii BEC Center, CNR-INO and Dipartimento di Fisica, Università di Trento, Via Sommarive 14, Trento I-38123, Italy.
Nonadiabatic quantum-classical mapping approaches have significantly gained in popularity over the past several decades because they have acceptable accuracy while remaining numerically tractable even for large system sizes. In the recent few years, several novel mapping approaches have been developed that display higher accuracy than the traditional Ehrenfest method, linearized semiclassical initial value representation (LSC-IVR), and Poisson bracket mapping equation (PBME) approaches. While various benchmarks have already demonstrated the advantages and limitations of those methods, unified theoretical justifications of their short-time accuracy are still demanded.
View Article and Find Full Text PDFHarmonic and Subharmonic RF Injection Locking of THz Metasurface Quantum-Cascade VECSEL.
ACS Photonics
November 2024
Department of Electrical and Computer Engineering, University of California, Los Angeles, California 90095, United States.
Harmonic and subharmonic RF injection locking is demonstrated in a terahertz (THz) quantum-cascade vertical-external-cavity surface-emitting laser (QC-VECSEL). By tuning the RF injection frequency around integer multiples and submultiples of the cavity round-trip frequency, different harmonic and subharmonic orders can be excited in the same device. Modulation-dependent behavior of the device has been studied with recorded lasing spectral broadening and locking bandwidths in each case.
View Article and Find Full Text PDFToward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations.
J Phys Chem Lett
November 2024
Hamburg Center for Ultrafast Imaging, Universität Hamburg and Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat electronic coherence. However, the most popular and practical nonadiabatic molecular dynamics techniques, Tully's fewest-switches surface hopping and Ehrenfest mean-field dynamics, are unable to describe the dynamics proceeding from an initial electronic coherence. While such issues are not encountered with the analogous coupled-trajectory algorithms or numerically exact quantum dynamics methods, applying such techniques necessarily comes with a higher computational cost.
View Article and Find Full Text PDFStructural, Solvent, and Temperature Effects on Protein Junction Conductance.
J Phys Chem Lett
November 2024
Faculty of Science, University of South Bohemia, Branišovská 1760, 370 05 České Budějovice, Czech Republic.
Cytochrome is a small redox-active heme protein that has served as an important model system for understanding biological electron transfer processes. Here, we present a comprehensive theoretical study of electron transport mechanisms in protein-metal junctions incorporating cytochrome using a multi-scale computational approach. Employing molecular dynamics (MD) simulations, we generated junction geometries for both vacuum-dried and solvated conditions, with the protein covalently bound to gold contacts in various configurations.
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