51 citations · 55 across the 6 of their papers we have counts for
4 papers · 1 filter
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
The influence of solvent on surface adsorption and desorption
Ardavan Farahvash, Mayank Agrawal, Adam P. Willard +1
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these pro…
A theory of phonon induced friction on molecular adsorbates
Ardavan Farahvash, Adam P. Willard
In this manuscript, we provide a general theory for how surface phonons couple to molecular adsorbates. Our theory maps the extended dynamics of a surface's atomic vibrational moti…
Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approach
Ardavan Farahvash, Mayank Agarwal, Andrew Peterson +1
The atomic vibrations of a solid surface can play a significant role in the reactions of surface-bound molecules, as well as their adsorption and desorption. Relevant phonon modes…