activity
20172026
most citedi-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations

382 citations · 762 across the 21 of their papers we have counts for

collaborators
Showing 2018Show all

2 papers · 1 filter

physics.chem-ph2018★ 101 cited

Elucidating the NuclearQuantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene

Yair Litman, Jeremy O. Richardson, Takashi Kumagai +1

We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic pot…

physics.chem-ph2018★ 382 cited

i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations

Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23

Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…