Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter
A. Gavezzotti, Leonardo Lo Presti, Silvia Rizzato
Abstract
A novel, universal Lennard-Jones–Coulomb (LJC) atom–atom force field parametrization reproduces the experimental sublimation enthalpies of 377 molecular crystals drawn from the CSD.
Topics & Concepts
Sublimation (psychology)Parametrization (atmospheric modeling)Atom (system on chip)CoulombUltracold atomForce field (fiction)ChemistryPhysicsAtomic physicsQuantum mechanicsQuantumComputer scienceElectronRadiative transferPsychologyPsychotherapistEmbedded systemChemical Thermodynamics and Molecular Structurethermodynamics and calorimetric analysesAdvanced Chemical Physics Studies