| 1. |
- Omar, Karwan A., et al.
(författare)
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Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches
- 2023
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Ingår i: The European Physical Journal Special Topics. - 1951-6355 .- 1951-6401. ; 232, s. 2167-2193
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Forskningsöversikt (refereegranskat)abstract
- We summarize in this article the recent progress made in our laboratories in the development of numerical approaches dedicated to investigating ultrafast physicochemical responses of biological matter subjected to ionizing radiations. Our modules are integrated into the deMon2k software which is a readily available program with highly optimized algorithms for conducting Auxiliary Density Functional Theory (ADFT) calculations. We have developed a computational framework based on Real-Time Time-dependent ADFT to simulate the electronic responses of molecular systems to strong perturbations, while molecular dynamics simulations in the ground and excited states (Ehrenfest dynamics) are available to simulate irradiation-induced ultrafast bond breaking/formation. Constrained ADFT and Multi-component ADFT have also been incorporated to simulate charge transfer processes and nuclear quantum effects, respectively. Finally, a coupling to polarizable force fields further permits to realistically account for the electrostatic effects that the systems' environment has on the perturbed electron density. The code runs on CPU or hybrid CPU/GPU architectures affording simulations of systems comprised up to 1000 atoms at the DFT level with controlled numerical accuracy. We illustrate the applications of these methodologies by taking results from our recent articles that aimed principally at understanding experimental data from pulse radiolysis experiments.
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| 2. |
- Parise, Eugenio, et al.
(författare)
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Influence of Eye Gaze on Spoken Word Processing: An ERP Study With Infants
- 2011
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Ingår i: Child Development. - Wiley : John Wiley & Sons. - 0009-3920 .- 1467-8624. ; 82:3, s. 842-853
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Tidskriftsartikel (refereegranskat)abstract
- Eye gaze is an important communicative signal, both as mutual eye contact and as referential gaze to objects. To examine whether attention to speech versus nonspeech stimuli in 4- to 5-month-olds (n = 15) varies as a function of eye gaze, event-related brain potentials were used. Faces with mutual or averted gaze were presented in combination with forward- or backward-spoken words. Infants rapidly processed gaze and spoken words in combination. A late Slow Wave suggests an interaction of the 2 factors, separating backward-spoken word + direct gaze from all other conditions. An additional experiment (n = 15) extended the results to referential gaze. The current findings suggest that interactions between visual and auditory cues are present early in infancy.
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