All-Atom Nonadiabatic Semiclassical Mapping Dynamics for Photoinduced Charge Transfer of Organic Photovoltaic Molecules in Explicit Solvents.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00631
Abstract: Direct all-atom simulation of nonadiabatic dynamics in disordered condensed phases like liquid solutions and amorphous solids has been challenging. The first all-atom simulation of the photoinduced charge-transfer dynamics of a prototypical organic photovoltaic carotenoid-porphyrin-C60 molecular… read more here.
Keywords: nonadiabatic dynamics; photoinduced charge; charge transfer; organic photovoltaic ... See more keywords
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00744
Abstract: We present a quantum dynamics method based on the propagation of interacting quantum trajectories to describe both adiabatic and nonadiabatic processes within the same formalism. The idea originates from the work of Poirier [Chem. Phys.2010,370,… read more here.
Keywords: quantum dynamics; quantum; adiabatic nonadiabatic; quantum trajectories ... See more keywords
Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface Hopping.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00948
Abstract: Nonadiabatic chemical reactions involving continuous circularly polarized light (cw CPL) have not attracted as much attention as dynamics in unpolarized/linearly polarized light. However, including circularly (in contrast to linearly) polarized light allows one to effectively… read more here.
Keywords: floquet phase; phase space; surface hopping; nonadiabatic dynamics ... See more keywords
Decoherence and Its Role in Electronically Nonadiabatic Dynamics
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00988
Abstract: Decoherence is the tendency of a time-evolved reduced density matrix for a subsystem to assume a form corresponding to a statistical ensemble of states rather than a coherent combination of pure-state wave functions. When a… read more here.
Keywords: density matrix; decoherence role; decoherence; nonadiabatic dynamics ... See more keywords
All-Atom Nonadiabatic Dynamics Simulation of Hybrid Graphene Nanoribbons Based on Wannier Analysis and Machine Learning.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.1c22181
Abstract: Trajectory surface hopping combined with ab initio electronic structure calculations is a popular and powerful approach for on-the-fly nonadiabatic dynamics simulations. For large systems, however, this remains a significant challenge because of the unaffordable computational… read more here.
Keywords: wannier analysis; machine learning; analysis machine; nonadiabatic dynamics ... See more keywords
On-the-Fly Nonadiabatic Dynamics Simulations of Single-Walled Carbon Nanotubes with Covalent Defects.
Sign Up to like & getrecommendations! Published in 2023 at "ACS nano"
DOI: 10.1021/acsnano.2c08579
Abstract: Single-walled carbon nanotubes (SWCNTs) with covalent surface defects have been explored recently due to their promise for use in single-photon telecommunication emission and in spintronic applications. The all-atom dynamic evolution of electrostatically bound excitons (the… read more here.
Keywords: carbon nanotubes; single walled; nonadiabatic dynamics; fly nonadiabatic ... See more keywords