Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field

Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions

(2018) Richard A. Messerly et al.   Journal of Chemical Theory and Computation

Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes

(2017) Jason R. Mick et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes

(2017) Richard A. Messerly et al.   JOURNAL OF CHEMICAL PHYSICS

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom

(2017) Michael Schappals et al.   Journal of Chemical Theory and Computation

Data driven inference for the repulsive exponent of the Lennard-Jones potential in molecular dynamics simulations

(2017) Lina Kulakova et al.   Scientific Reports

Fundamental equation of state correlation for hexamethyldisiloxane based on experimental and molecular simulation data

(2016) M. Thol et al.   FLUID PHASE EQUILIBRIA

Parametrization of two-center Lennard-Jones plus point-quadrupole force field models by multicriteria optimization

(2016) K. Stöbener et al.   FLUID PHASE EQUILIBRIA

Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Aldehydes, Ketones, and Small Cyclic Alkanes

(2016) Dominik Weidler et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Thermodynamic Properties of Octamethylcyclotetrasiloxane

(2016) Monika Thol et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Rapid Computation of Thermodynamic Properties over Multidimensional Nonbonded Parameter Spaces Using Adaptive Multistate Reweighting

(2016) Levi N. Naden et al.   Journal of Chemical Theory and Computation

The extended Lennard-Jones potential energy function: A simpler model for direct-potential-fit analysis

(2016) Photos G. Hajigeorgiou   JOURNAL OF MOLECULAR SPECTROSCOPY

Equation of State for the Lennard-Jones Fluid

(2016) Monika Thol et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

How well does the Lennard-Jones potential represent the thermodynamic properties of noble gases?

(2016) Gábor Rutkai et al.   MOLECULAR PHYSICS

Equation of state for 1,2-dichloroethane based on a hybrid data set

(2016) Monika Thol et al.   MOLECULAR PHYSICS

Uncertainty quantification in molecular dynamics studies of the glass transition temperature

(2016) Paul N. Patrone et al.   POLYMER

Fundamental equation of state for ethylene oxide based on a hybrid dataset

(2015) Monika Thol et al.   CHEMICAL ENGINEERING SCIENCE

Molecular modelling and simulation of the surface tension of real quadrupolar fluids

(2015) Stephan Werth et al.   CHEMICAL ENGINEERING SCIENCE

Coarse grained force field for the molecular simulation of natural gases and condensates

(2015) Carmelo Herdes et al.   FLUID PHASE EQUILIBRIA

Empirical Fundamental Equation of State for Phosgene Based on Molecular Simulation Data

(2015) Gábor Rutkai et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes

(2015) Jason R. Mick et al.   JOURNAL OF CHEMICAL PHYSICS

Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: n-Alkanes and n-Olefins

(2015) Andrea Hemmen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamic correlation of molecular simulation data

(2015) Rolf Lustig et al.   MOLECULAR PHYSICS

A hierarchical Bayesian framework for force field selection in molecular dynamics simulations

(2015) S. Wu et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Multicriteria optimization of molecular force fields by Pareto approach

(2014) K. Stöbener et al.   FLUID PHASE EQUILIBRIA

Equation of State for the Lennard-Jones Truncated and Shifted Model Fluid

(2014) Monika Thol et al.   INTERNATIONAL JOURNAL OF THERMOPHYSICS

Communication: Fundamental equation of state correlation with hybrid data sets

(2013) G. Rutkai et al.   JOURNAL OF CHEMICAL PHYSICS

Bayesian uncertainty quantification and propagation in molecular dynamics simulations: A high performance computing framework

(2012) Panagiotis Angelikopoulos et al.   JOURNAL OF CHEMICAL PHYSICS

Uncertainty Quantification in MD Simulations. Part II: Bayesian Inference of Force-Field Parameters

(2012) F. Rizzi et al.   MULTISCALE MODELING & SIMULATION

Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation

(2011) Fabien Cailliez et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic Properties of Propane. III. A Reference Equation of State for Temperatures from the Melting Line to 650 K and Pressures up to 1000 MPa

(2009) Eric W. Lemmon et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Mie Potentials for Phase Equilibria Calculations: Application to Alkanes and Perfluoroalkanes

(2009) Jeffrey J. Potoff et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS

Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline

(2008) Carlos Nieto-Draghi et al.   MOLECULAR SIMULATION

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation