3 papers
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…
physics.ed-ph2024
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…