activity
20242026
most citedPLUMED Tutorials: a collaborative, community-driven learning ecosystem

2 citations · 2 across the 3 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

2 papers · 1 filter

physics.chem-ph2026

From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution

Niamh O'Neill, Benjamin X. Shi, William C. Witt +6

Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behavi…

physics.chem-ph2025

Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressure

Blake I. Armstrong, Aaron D. Copeland, Davide Donadio +1

Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the comp…