Thermodynamic state-dependent structure-based coarse-graining of confined water

Coarse-grained potential models for structural prediction of carbon dioxide (CO2) in confined environments

(2012) T. Sanghi et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grained Potential Model for Structural Prediction of Confined Water

(2012) S. Y. Mashayak et al.   Journal of Chemical Theory and Computation

Molecular simulations of confined liquids: An alternative to the grand canonical Monte Carlo simulations

(2011) Aziz Ghoufi et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids

(2010) T. Sanghi et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature dependence of coarse-grained potentials for liquid hexane

(2010) Karim Farah et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relative entropy as a universal metric for multiscale errors

(2010) Aviel Chaimovich et al.   PHYSICAL REVIEW E

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

(2009) Han Wang et al.   EUROPEAN PHYSICAL JOURNAL E

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

(2009) Victor Rühle et al.   Journal of Chemical Theory and Computation

Molecular dynamics simulations of water confined in graphene nanochannels: From ambient to supercritical environments

(2009) J. Martí et al.   JOURNAL OF MOLECULAR LIQUIDS

Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy

(2009) Aviel Chaimovich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

(2009) Christine Peter et al.   Soft Matter

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Correspondence between phase diagrams of the TIP5P water model and a spherically symmetric repulsive ramp potential with two characteristic length scales

(2008) Zhenyu Yan et al.   PHYSICAL REVIEW E

Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond

(2007) Jayendran C. Rasaiah et al.   Annual Review of Physical Chemistry