1.9k citations · 2.3k across the 11 of their papers we have counts for
11 papers
Radiation Damage Cascades in Fullerite Using Molecular Dynamics
Ethan P. Turner, Paolo Raiteri, Nigel A. Marks
Molecular dynamics is used to study radiation cascades in solid C60 under ambient conditions. Simulations are performed for Primary Knock-On Atom (PKA) energies from 0.1 to 1 keV,…
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…
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…
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…
Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
Pablo M. Piaggi, Julian D. Gale, Paolo Raiteri
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The mo…
The structure of CaSO4 nanorods -- the precursor of gypsum
Tomasz M. Stawski, Alexander E. S. Van Driessche, Rogier Besselink +4
Understanding the gypsum (CaSO4.2H2O) formation pathway from aqueous solution has been the subject of intensive research in the past years. This interest stems from the fact that g…