Systematic coarse-graining of potential energy landscapes and dynamics in liquids

Isomorphs in the phase diagram of a model liquid without inverse power law repulsion

(2012) A. A. Veldhorst et al.   EUROPEAN PHYSICAL JOURNAL B

Isomorphs in Model Molecular Liquids

(2012) Trond S. Ingebrigtsen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Near-Equilibrium Measurements of Nonequilibrium Free Energy

(2012) David A. Sivak et al.   PHYSICAL REVIEW LETTERS

Smoothing Protein Energy Landscapes by Integrating Folding Models with Structure Prediction

(2011) Ari Pritchard-Bell et al.   BIOPHYSICAL JOURNAL

Pressure-energy correlations in liquids. V. Isomorphs in generalized Lennard-Jones systems

(2011) Thomas B. Schrøder et al.   JOURNAL OF CHEMICAL PHYSICS

On the density scaling of liquid dynamics

(2011) D. Fragiadakis et al.   JOURNAL OF CHEMICAL PHYSICS

Implications of the effective one-component analysis of pair correlations in colloidal fluids with polydispersity

(2011) Mark J. Pond et al.   JOURNAL OF CHEMICAL PHYSICS

Density scaling of the transport properties of molecular and ionic liquids

(2011) Enriqueta R. López 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

Communication: Generalizing Rosenfeld's excess-entropy scaling to predict long-time diffusivity in dense fluids of Brownian particles: From hard to ultrasoft interactions

(2011) Mark J. Pond et al.   JOURNAL OF CHEMICAL PHYSICS

Measures of trajectory ensemble disparity in nonequilibrium statistical dynamics

(2011) Gavin E Crooks et al.   JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT

Obtaining fully dynamic coarse-grained models from MD

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

Density scaling in viscous systems near the glass transition

(2011) A. Grzybowski et al.   PHYSICAL REVIEW E

Excess entropy scaling of dynamic quantities for fluids of dumbbell-shaped particles

(2010) Ravi Chopra et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Relationships between Intermolecular potential, thermodynamics, and dynamic scaling in viscous systems

(2010) A. Grzybowski et al.   JOURNAL OF CHEMICAL PHYSICS

A plausible interpretation of the density scaling of the diffusivity in viscous liquids

(2010) Anthony N. Papathanassiou   JOURNAL OF NON-CRYSTALLINE SOLIDS

Molecular Dynamics Study of Thermodynamic Scaling of the Glass-Transition Dynamics in Ionic Liquids over Wide Temperature and Pressure Ranges

(2010) J. Habasaki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Relationship between Structure, Entropy, and Diffusivity in Water and Water-Like Liquids

(2010) Manish Agarwal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Use of Excess Entropy Scaling To Describe Single-Molecule and Collective Dynamic Properties of Hydrocarbon Isomer Fluids

(2010) Ravi Chopra et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density Scaling of Supercooled Simple Liquids Near the Glass Transition

(2010) A. Grzybowski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Use of Excess Entropy Scaling to Describe the Dynamic Properties of Water

(2010) Ravi Chopra et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Relationship between Intermolecular Potential, Thermodynamics, and Dynamic Scaling for a Supercooled Ionic Liquid

(2010) M. Paluch et al.   Journal of Physical Chemistry Letters

Relative entropy as a universal metric for multiscale errors

(2010) Aviel Chaimovich et al.   PHYSICAL REVIEW E

Repulsive Reference Potential Reproducing the Dynamics of a Liquid with Attractions

(2010) Ulf R. Pedersen et al.   PHYSICAL REVIEW LETTERS

Density scaling in viscous liquids: From relaxation times to four-point susceptibilities

(2009) D. Coslovich et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure-energy correlations in liquids. III. Statistical mechanics and thermodynamics of liquids with hidden scale invariance

(2009) Thomas B. Schrøder et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure-energy correlations in liquids. IV. “Isomorphs” in liquid phase diagrams

(2009) Nicoletta Gnan et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure-energy correlations and thermodynamic scaling in viscous Lennard-Jones liquids

(2009) D. Coslovich et al.   JOURNAL OF CHEMICAL PHYSICS

Available states and available space: static properties that predict self-diffusivity of confined fluids

(2009) Gaurav Goel et al.   JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT

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

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

Hidden scale invariance in molecular van der Waals liquids: A simulation study

(2009) Thomas B. Schrøder et al.   PHYSICAL REVIEW E

Relationship between structure, entropy, and mobility in network-forming ionic melts

(2009) Manish Agarwal et al.   PHYSICAL REVIEW E

Density scaling of the diffusion coefficient at various pressures in viscous liquids

(2009) A. N. Papathanassiou   PHYSICAL REVIEW E

Anomalous structure and dynamics of the Gaussian-core fluid

(2009) William P. Krekelberg et al.   PHYSICAL REVIEW E

Pressure-energy correlations in liquids. II. Analysis and consequences

(2008) Nicholas P. Bailey et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure-energy correlations in liquids. I. Results from computer simulations

(2008) Nicholas P. Bailey et al.   JOURNAL OF CHEMICAL PHYSICS

Excess entropy scaling of transport properties of Lennard-Jones chains

(2008) Teena Goel et al.   JOURNAL OF CHEMICAL PHYSICS

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic Scaling of Diffusion in Supercooled Lennard-Jones Liquids

(2008) D. Coslovich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Estimating the entropy of liquids from atom–atom radial distribution functions: silica, beryllium fluoride and water

(2008) Ruchi Sharma et al.   MOLECULAR PHYSICS