Browsing Chemistry & Biochemistry by Subject "Theoretical physics"
Now showing items 1-3 of 3
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APPLICATION OF FLUCTUATION ANALYSIS TO CHARACTERIZE MULTI-SCALE NATURE AND PREDICTABILITY OF COMPLEX SYSTEMS
(2014)Complexity is a result of interactions among individual components of a distributed system, each with their own dynamical time scale. Statistical techniques such as fluctuation analysis are used to quantify extent of ... -
Equilibrium free energies from nonequilibrium simulations: Improving convergence by reducing dissipation
(2011)The estimation of equilibrium free energy differences is an important problem in computational thermodynamics, with applications to studies of ligand binding, phase coexistence and phase equilibrium, solvation of small ... -
From Structure to Thermodynamics with Local Molecular Field Theory
(2013)A fundamental goal of statistical mechanics is to connect a description of the intermolecular interactions and the accompanying microscopic structural details of a molecular system to its macroscopic thermodynamic properties. ...