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Author

A. de la Lande

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3 papers indexed here

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Oct 2026

First-Principles Simulation of Ionizing Radiation Damage in Molecular Systems over Short Time Scales

In this work, we present an ab initio molecular simulation method designed to investigate the ultrashort time scales of radiation chemistry induced by ionizing radiation, in particular fast ions and electric pulses. The approach accounts for energy deposition at the subfemtosecond scale, electron emission, and energy...

Pison Naija, A. Alvarez-Ibarra, R. Flores-Moreno et al. · 0 citations
Sep 2026

Electron dynamics simulation of photoionization of N2 using Gaussian basis sets optimized for the continuum.

We explore the capability of real-time time-dependent auxiliary density functional theory (RT-TD-ADFT) to capture photoionization of the nitrogen molecule when employed in combination with atomic Gaussian basis sets optimized for the continuum (AOC). The molecule is ionized by an ultrashort laser pulse in the near- and...

Roberta Leonetti, F. Agostini, A. de la Lande · 0 citations
Aug 2026

AMOEBA Polarizable Atomic Multipole Force Field Parameters for Flavins.

Computation of redox potential of cofactors in biological systems requires an accurate description of the interaction between the redox cofactors and the biomolecular environment and extensive conformational sampling. Seeking to achieve a quantitative leap in redox potential evaluation for flavoproteins, we report here...

M. Aeck, A. de la Lande, Carine Clavaguéra et al. · 0 citations

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