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   Articles with "non adiabatic" as a keyword



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Room Temperature High-fidelity Non-adiabatic Holonomic Quantum Computation on Solid-state Spins in Nitrogen-vacancy Centers

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recommendations! Published in 2017 at "International Journal of Theoretical Physics"

DOI: 10.1007/s10773-020-04500-6

Abstract: The high-speed implementation and robustness against of non-adiabatic holonomic quantum computation provide a new idea for overcoming the difficulty of the quantum system interacting with the environment easily decoherence, which realizing large-scale quantum computer construction.… read more here.

Keywords: adiabatic holonomic; quantum; non adiabatic; holonomic quantum ... See more keywords
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Non-adiabatic small polaron hopping transport above metal-like to insulator transition in the vacant 3d-orbital Tb2Ti2O7 pyrochlore oxide

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recommendations! Published in 2020 at "Journal of Materials Science: Materials in Electronics"

DOI: 10.1007/s10854-020-04732-6

Abstract: We report the validity of Mott variable range hopping (VRH) conduction mechanism and small polaron hopping in Tb2Ti2O7 in the temperature range 603–803 K. The temperature-dependent resistivity data are in good agreement with Mott 3d… read more here.

Keywords: mechanism; polaron; polaron hopping; usepackage ... See more keywords
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Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamics

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recommendations! Published in 2018 at "Chemical Physics"

DOI: 10.1016/j.chemphys.2018.07.048

Abstract: Abstract We present a simple way to incorporate a molecule-field interaction into non-adiabatic molecular dynamics. This makes possible integrated simulation of the photoexcitaion and the ensuing photodynamics, providing accurate initial conditions that are specific for… read more here.

Keywords: floquet hamiltonian; hamiltonian incorporating; laser pulse; non adiabatic ... See more keywords
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Photochemistry with Quantum Optics from a Non-Adiabatic Quantum Trajectory Perspective

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recommendations! Published in 2020 at "Chem"

DOI: 10.1016/j.chempr.2019.12.025

Abstract: Strong light-matter interaction with confined electromagnetic fields has emerged as a potential route to manipulate chemical reactivity and dynamics even in the absence of laser driving. In this issue of Chem, Fregoni et al. predict that… read more here.

Keywords: quantum; quantum trajectory; optics; non adiabatic ... See more keywords
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The damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths

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recommendations! Published in 2019 at "Computational and Theoretical Chemistry"

DOI: 10.1016/j.comptc.2019.02.004

Abstract: Abstract An implementation of the Ehrenfest method with damped velocity is discussed. The method is then applied to study the non-adiabatic reaction paths for two simple chemical systems: the isomerization of the allene radical cation… read more here.

Keywords: method; adiabatic reaction; geometry; non adiabatic ... See more keywords
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A Non-Adiabatic Model for Jacketed Agitated Batch Reactors Experiencing Thermal Losses

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recommendations! Published in 2021 at "Industrial & Engineering Chemistry Research"

DOI: 10.1021/acs.iecr.0c05133

Abstract: Accurate modeling of process temperatures within jacketed batch reactors has the potential to mitigate the risk of thermal runaways and enhance process control. A non-adiabatic heat-transfer model ... read more here.

Keywords: adiabatic model; non adiabatic; model jacketed; batch reactors ... See more keywords
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Photochemistry and Non-adiabatic Photodynamics of the HOSO Radical.

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recommendations! Published in 2021 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.1c05149

Abstract: Hydroxysulfinyl radical (HOSO) is important due to its involvement in climate geoengineering upon SO2 injection and generation of the highly hygroscopic H2SO4. Its photochemical behavior in the upper atmosphere is, however, uncertain. Here we present… read more here.

Keywords: photochemistry non; photochemistry; non adiabatic; photodynamics hoso ... See more keywords
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The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF

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recommendations! Published in 2022 at "Physical Chemistry Chemical Physics"

DOI: 10.1039/d1cp05187c

Abstract: The decay of cyclopropanone is a typical example of a photodecomposition process. Ethylene and carbon monoxide are formed following the excitation to the first singlet excited state through a symmetrical or asymmetrical pathway. The results… read more here.

Keywords: adiabatic molecular; non adiabatic; cyclopropanone hydrate; hydrate ... See more keywords
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Photogeneration of quinone methide from adamantylphenol in an ultrafast non-adiabatic dehydration reaction

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recommendations! Published in 2022 at "Physical Chemistry Chemical Physics"

DOI: 10.1039/d1cp05690e

Abstract: The ultrafast photochemical reaction of quinone methide (QM) formation from adamantylphenol was monitored in real time using femtosecond transient absorption spectroscopy and fluorescence upconversion in solution at room temperature. Experiments were complemented by theoretical studies… read more here.

Keywords: reaction; photogeneration quinone; non adiabatic; quinone methide ... See more keywords
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On the route to extinction in non-adiabatic flames from competitive exothermic reactions

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recommendations! Published in 2018 at "Mathematical Modelling of Natural Phenomena"

DOI: 10.1051/mmnp/2018047

Abstract: We consider non-adiabatic combustion waves arising from two-step competitive exothermic reaction schemes. A numerical method is employed to study the behaviour of this system and we show that the inclusion of heat loss can lead… read more here.

Keywords: extinction non; extinction; competitive exothermic; adiabatic flames ... See more keywords
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Non-adiabatic transitions in a tilted conical intersection

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recommendations! Published in 2019 at "Journal of Mathematical Physics"

DOI: 10.1063/1.5029806

Abstract: We consider the following Schrodinger equation: ℏidψ(t,z)dt=t zz −χtψ(t,z), where the parameters z and χ are assumed to be positive real constants. This equation is widely known as the Landau-Zener problem, and it serves as a paradigmatic… read more here.

Keywords: adiabatic transitions; tilted conical; non adiabatic; conical intersection ... See more keywords