63 citations · 139 across the 8 of their papers we have counts for
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Bottlenecks in Hamiltonian-Adaptive Resolution Simulation Method for Modeling Interfaces
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
The Hamiltonian-Adaptive Resolution Simulation (H-AdResS) method allows to combine atomistic and particle-based coarse-grained models in a single simulation box, which makes it ver…
Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
Many natural phenomena involve processes that happen simultaneously at different characteristic length- and timescales. Typically, the region where the process of interest happens…
Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations
Kateryna Goloviznina, Johann Fleischhaker, Tobias Binninger +6
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, therm…
Effect of the metallicity on the capacitance of gold - aqueous sodium chloride interfaces
Alessandra Serva, Laura Scalfi, Benjamin Rotenberg +1
Electrochemistry experiments have established that the capacitance of electrode-electrolyte interfaces is much larger for good metals such as gold and platinum than for carbon-base…
Structural and dynamic properties of soda-lime-silica in the liquid phase
Alessandra Serva, Allan Guerault, Yoshiki Ishii +3
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an as…
A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile
Kyle G. Reeves, Alessandra Serva, Guillaume Jeanmairet +1
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of…