150 citations · 216 across the 7 of their papers we have counts for
6 papers · 1 filter
NaCl salts in finite aqueous environments at the fine particle marine aerosol scale
Valérie Vallet, Jonathan Coles, Florent Réal +2
We investigated isolated sodium/chloride aqueous droplets at the microscopic level, which comprise from about 5k to 1M water molecules and whose salt concentrations are 0.2 (bra…
Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine
Eléonor Acher, Michel Masella, Valérie Vallet +1
In the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their…
Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis Functions
Stephan Mohr, Michel Masella, Laura E. Ratcliff +1
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electros…
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
Stephan Mohr, Michel Masella, Laura E. Ratcliff +1
We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragmen…
Challenges in Large Scale Quantum Mechanical Calculations
Laura E. Ratcliff, Stephan Mohr, Georg Huhs +3
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made…
The Fast Multipole Method and Point Dipole Moment Polarizable Force Fields
Jonathan P. Coles, Michel Masella
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole…