Bayesian calibration of coarse-grained forces: Efficiently addressing transferability

Uncertainty quantification in molecular dynamics studies of the glass transition temperature

(2016) Paul N. Patrone et al.   POLYMER

Thermomechanically Consistent and Temperature Transferable Coarse-Graining of Atactic Polystyrene

(2015) David D. Hsu et al.   MACROMOLECULES

SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range

(2015) Olga Lobanova et al.   MOLECULAR PHYSICS

Computer Simulations of Soft Matter: Linking the Scales

(2014) Raffaello Potestio et al.   Entropy

Uncertainty Quantification in Materials Modeling

(2014) Andrew Dienstfrey et al.   JOM

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion

(2014) Timothy C. Moore et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization

(2014) Jibao Lu et al.   Journal of Chemical Theory and Computation

Systematic Method for Thermomechanically Consistent Coarse-Graining: A Universal Model for Methacrylate-Based Polymers

(2014) David D. Hsu et al.   Journal of Chemical Theory and Computation

How Short Is Too Short for the Interactions of a Water Potential? Exploring the Parameter Space of a Coarse-Grained Water Model Using Uncertainty Quantification

(2014) Liam C. Jacobson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular scale simulations on thermoset polymers: A review

(2014) Chunyu Li et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Representability and Transferability of Kirkwood–Buff Iterative Boltzmann Inversion Models for Multicomponent Aqueous Systems

(2013) Pritam Ganguly et al.   Journal of Chemical Theory and Computation

Modeling of Polystyrene under Confinement: Exploring the Limits of Iterative Boltzmann Inversion

(2013) Beste Bayramoglu et al.   MACROMOLECULES

The multiscale coarse-graining method. VIII. Multiresolution hierarchical basis functions and basis function selection in the construction of coarse-grained force fields

(2012) Avisek Das et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. IX. A general method for construction of three body coarse-grained force fields

(2012) Avisek Das et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grained Modeling of Polystyrene in Various Environments by Iterative Boltzmann Inversion

(2012) Beste Bayramoglu et al.   MACROMOLECULES

Thermodynamic transferability of coarse-grained potentials for polymer–additive systems

(2012) Emiliano Brini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coarse-graining strategies in polymer solutions

(2012) Giuseppe D'Adamo et al.   Soft Matter

Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes

(2011) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials

(2010) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature dependence of coarse-grained potentials for liquid hexane

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

Multiscale simulation of soft matter systems

(2009) Christine Peter et al.   FARADAY DISCUSSIONS

Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment

(2009) B. M. Mognetti et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures

(2009) Vinod Krishna et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. III. A test of pairwise additivity of the coarse-grained potential and of new basis functions for the variational calculation

(2009) Avisek Das et al.   JOURNAL OF CHEMICAL PHYSICS

Transferability of coarse-grained force fields: The polymer case

(2008) Paola Carbone et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature-Transferable Coarse-Grained Potentials for Ethylbenzene, Polystyrene, and Their Mixtures

(2008) Hu-Jun Qian et al.   MACROMOLECULES