Keywordsmolecular dynamics simulations; evaporation; aqueous droplet; salts; molecular-dynamics simulations; long-range interactions; liquid water; electrostatic interactions; reaction field; force field parameterization; molecular simulations; atomistic models; derivative-free optimization; sparse grids; smoothing procedures; cloud data set; interfacial tension; coarse-graining; water; line tension; graphene; isothermal-isobaric ensemble; molecular dynamics; perovskite; first-principles calculation; seismic wave velocity; computer simulation; electrostatics; implicit solvent; dielectric contrast; granular materials; finite-element simulation; shear deformation; jamming phase transition; polydispersity; force networks; multiscale modeling; quantum; classical atomistic; coarse graining; adaptive resolution; fast switching simulations; non-equilibrium work theorem; fluctuation theorem; non-equilibrium molecular dynamics; nonadiabatic dynamics; trajectory surface hopping; Ehrenfest dynamics; Bohmian dynamics; Born-Oppenheimer approximation; semiclassical statistical properties; time correlation functions; mixed quantum classical dynamics; ab initio molecular dynamics; self-consistent field iteration; time reversibility; stability; explicit integrators; Metropolis algorithm; ergodicity; weak accuracy; collective variables; free energy; blue-moon sampling; adaptive-biasing force algorithm; temperature-acceleration; umbrella sampling; metadynamics; quantum correlation functions; quantum-classical systems; nonadiabatic dynamics; stochastic calculus; Brownian dynamics; non-equilibrium; molecular dynamics; dynamical relaxation; hydrodynamics; rare events; Markov State Models; long timescales; optimal control; quantum Monte Carlo; first-principles simulations; hydrogen; Coupled Electron-Ion Monte Carlo; high pressure; atomistic modeling; bond-order potentials; ab initio methods; rare events; molecular dynamics; optimal pathways; stochastic control; dynamic programming; change of measure; cumulant generating function; multiparticle collision (MPC) dynamics; constriction; slip; Karman–Pohlhausen method; compressible; ideal gas; soft matter; coarse-graining; adaptive resolution simulations
