34 citations · 70 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2020★ 34 cited
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
physics.chem-ph2011★ 10 cited
Investigating transition state resonances in the time domain by means of Bohmian mechanics: The F+HD reaction
A. S. Sanz, D. Lopez-Duran, T. Gonzalez-Lezana
In this work, we investigate the existence of transition state resonances on atom-diatom reactive collisions from a time-dependent perspective, stressing the role of quantum trajec…
physics.chem-ph2007★ 26 cited
Microsolvation of cationic dimers in He droplets: geometries of A(He) (A=Li,Na,K) from optimized energies
F. Marinetti, Ll. Uranga-Piña, E. Coccia +3
Ab initio computed interaction forces are employed in order to describe the microsolvation of the A (A=Li,Na,K) molecular ion in He clusters of small variable size.…