Information-theoretic tools for parametrized coarse-graining of non-equilibrium extended systems

A relative entropy rate method for path space sensitivity analysis of stationary complex stochastic dynamics

(2013) Yannis Pantazis et al.   JOURNAL OF CHEMICAL PHYSICS

A New Multiscale Algorithm and Its Application to Coarse-Grained Peptide Models for Self-Assembly

(2012) Scott P. Carmichael et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

(2012) Michail Stamatakis et al.   ACS Catalysis

Coarse-graining errors and numerical optimization using a relative entropy framework

(2011) Aviel Chaimovich et al.   JOURNAL OF CHEMICAL PHYSICS

Multilevel coarse graining and nano-pattern discovery in many particle stochastic systems

(2011) Evangelia Kalligiannaki et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology

(2011) J T Padding et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Entropic fluctuations in statistical mechanics: I. Classical dynamical systems

(2011) V Jakšić et al.   NONLINEARITY

Obtaining fully dynamic coarse-grained models from MD

(2011) Pep Español et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improving model fidelity and sensitivity for complex systems through empirical information theory

(2011) A. J. Majda et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Enhanced Modeling via Network Theory: Adaptive Sampling of Markov State Models

(2010) Gregory R. Bowman et al.   Journal of Chemical Theory and Computation

Quantifying uncertainty in climate change science through empirical information theory

(2010) A. J. Majda et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

From Mesoscale Back to Microscale: Reconstruction Schemes for Coarse-Grained Stochastic Lattice Systems

(2010) José Trashorras et al.   SIAM JOURNAL ON NUMERICAL ANALYSIS

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

(2008) Berend Smit et al.   CHEMICAL REVIEWS

Probabilistic equivalence and stochastic model reduction in multiscale analysis

(2008) M. Arnst et al.   COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING

Coarse-grained lattice kinetic Monte Carlo simulation of systems of strongly interacting particles

(2008) Jianguo Dai et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

Multibody Interactions in Coarse-Graining Schemes for Extended Systems

(2008) Sasanka Are et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Mathematical strategies in the coarse-graining of extensive systems: Error quantification and adaptivity

(2007) Markos A. Katsoulakis et al.   JOURNAL OF NON-NEWTONIAN FLUID MECHANICS