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Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach
(Royal Society of Chemistry, 2016-04)
Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent ...
Non-adiabatic effects in F + CHD3 reactive scattering
(American Institute of Physics, 2017-06)
The effect of non-adiabatic transitions on the F(2P) + CHD3(ν1) → DF + CHD2 and F(2P) + CHD3(ν1) → HF + CD3 reactions is investigated. The dynamics of the nuclei was simulated using trajectory surface hopping and a ...
Optimization and application of the quantum adiabatic theorem, and the quantum origin of classical interference
(Universidade Federal de São CarlosUFSCarPrograma de Pós-Graduação em Física - PPGFCâmpus São Carlos, 2022-03-29)
In this master’s thesis, we developed three different topics. In the first topic, we studied the quantum adiabatic brachistochrone method (QAB) for optimizing adiabatic dynamics. In the first part of this study, we reported ...
Passage Time Statistics in Exponential Distributed Time-Delay Models: Noisy Asymptotic Dynamics
(Springer, 2014-04)
The stochastic dynamics toward the final attractor in exponential distributed timedelay non-linear models is presented, then the passage time statistic is studied analytically in the small noise approximation. The problem ...
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
(Nature Publishing Group, 2018-12)
Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport ...
Energy dissipation channels in the adsorption of N on Ag(111)
(Elsevier Science, 2012-03)
We theoretically study the competition between different energy dissipation channels in the adsorption of N atoms on Ag(1 1 1) surfaces. The three-dimensional potential energy surface that describes the interaction between ...
Dissociative and non-dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: Adiabaticity takes over
(Royal Society of Chemistry, 2017-03)
The role of spin non-adiabatic effects in the reactivity of O2 on metal surfaces has been a matter of debate for several years. By means of density functional theory with a semi-local exchange-correlation functional, and ...
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
(American Chemical Society, 2020-02)
Optically active molecular materials, such as organic conjugated polymers and biological systems, are characterized by strong coupling between electronic and vibrational degrees of freedom. Typically, simulations must go ...
(Non-adiabatic) string creation on nice slices in Schwarzschild black holes
(2017-04-01)
Nice slices have played a pivotal role in the discussion of the black hole information paradox as they avoid regions of strong spacetime curvature and yet smoothly cut through the infalling matter and the outgoing Hawking ...
Tracking ultrafast dynamics by sub-20-fs UV pulses generated in the lab open atmosphere
This study describes a simple method to generate sub-20 fs UV-pulses (264 nm) by third-harmonic generation, in an air-plasma filament formed after focusing the fundamental 800 nm beam directly in the lab open-atmosphere. ...