2 citations · 2 across the 2 of their papers we have counts for
3 papers
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
Aniruddha Seal, Simone Perego, Matthew R. Hennefarth +5
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant…
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
A Modular and Extensible CHARMM-Compatible Model for All-Atom Simulation of Polypeptoids
Alex Berlaga, Kaylyn Torkelson, Aniruddha Seal +2
Peptoids (N-substituted glycines) are a class of sequence-defined synthetic peptidomimetic polymers with applications including drug delivery, catalysis, and biomimicry. Classical…