Scientific Modeling and Simulations

Scientific Modeling and Simulations.- A retrospective on the journal of computer-aided materials design (JCAD), 1993–2007.- Extrapolative procedures in modelling and simulations: the role of instabilities.- Characteristic quantities and dimensional analysis.- Accuracy of models.- Multiscale simulations of complex systems: computation meets reality.- Chemomechanics of complex materials: challenges and opportunities in predictive kinetic timescales.- Tight-binding Hamiltonian from first-principles calculations.- Atomistic simulation studies of complex carbon and silicon systems using environment-dependent tight-binding potentials.- First-principles modeling of lattice defects: advancing our insight into the structure-properties relationship of ice.- Direct comparison between experiments and computations at the atomic length scale: a case study of graphene.- Shocked materials at the intersection of experiment and simulation.- Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates.- Concurrent design of hierarchical materials and structures.- Enthalpy landscapes and the glass transition.- Advanced modulation formats for fiber optic communication systems.- Computational challenges in the search for and production of hydrocarbons.- Microscopic mechanics of biomolecules in living cells.- Enveloped viruses understood via multiscale simulation: computer-aided vaccine design.- Computational modeling of brain tumors: discrete, continuum or hybrid?.