output
20172025
most citedQuantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

171 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing 2024Show all

4 papers · 1 filter

cond-mat.mes-hall2024★ 1 cited

Dynamic switching of ferrocene and plasmonic interactions in Au/self-assembled monolayer/single Ag nanocube molecular junctions

Mariem Ben Youssef, Peeranuch Poungsripong, Hugo Bidotti +7

We report the redox switching of ferrocene moieties embedded in a double tunnel barrier plasmonic cavity fabricated from a click-chemistry self-assembled monolayers of ferrocenyl-a…

physics.chem-ph2024★ 5 cited

Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime

Thomas P Fay

Electron transfer reactions play an essential role in many chemical and biological processes. Fermi's Golden rule, which assumes that the coupling between electronic states is smal…

physics.chem-ph2024★ 5 cited

A simple approach to rotationally invariant machine learning of avector quantity

Jakub Martinka, Marek Pederzoli, Mario Barbatti +2

Unlike with the energy, which is a scalar property, machine learning (ML) predictions of vector or tensor properties poses the additional challenge of achieving proper invariance (…

physics.chem-ph2024★ 31 cited

MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods

Lina Zhang, Sebastian V. Pios, Mikołaj Martyka +7

We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev (LZBL) algorithm. The dynami…