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

An improved approach for predicting the critical constants of large molecules with Gibbs Ensemble Monte Carlo simulation

(2016) Richard A. Messerly 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

Improved Estimates of the Critical Point Constants for Large n-Alkanes Using Gibbs Ensemble Monte Carlo Simulations

(2016) Richard A. Messerly et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

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

(2015) Stephan Werth et al.   CHEMICAL ENGINEERING SCIENCE

An improved statistical analysis for predicting the critical temperature and critical density with Gibbs ensemble Monte Carlo simulation

(2015) Richard A. Messerly et al.   JOURNAL OF CHEMICAL PHYSICS

Parametric sensitivity analysis for stochastic molecular systems using information theoretic metrics

(2015) Anastasios Tsourtis et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

(2015) Mohammadhasan Dinpajooh et al.   JOURNAL OF CHEMICAL PHYSICS

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

Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions

(2015) Nina M. Fischer et al.   Journal of Chemical Theory and Computation

Critical temperatures and pressures of C40, C44, and C60 normal alkanes measured by the pulse-heating technique

(2014) Eugene D. Nikitin et al.   FLUID PHASE EQUILIBRIA

Multicriteria optimization of molecular force fields by Pareto approach

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

SpaGrOW—A Derivative-Free Optimization Scheme for Intermolecular Force Field Parameters Based on Sparse Grid Methods

(2013) Marco Hülsmann et al.   Entropy

TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

(2013) Peng Bai et al.   Journal of Physical Chemistry C

Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

(2013) Angel D. Cortés Morales et al.   MOLECULAR SIMULATION

Critical parameters optimized for accurate phase behavior modeling for heavy n-alkanes up to C100 using the Peng–Robinson equation of state

(2012) Ashutosh Kumar et al.   FLUID PHASE EQUILIBRIA

Group-contribution+ (GC+) based estimation of properties of pure components: Improved property estimation and uncertainty analysis

(2012) Amol Shivajirao Hukkerikar et al.   FLUID PHASE EQUILIBRIA

Optimization of Transferable Site–Site Potentials Using a Combination of Stochastic and Gradient Search Algorithms

(2012) Sinan Ucyigitler et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

Determining Force Field Parameters Using a Physically Based Equation of State

(2011) Thijs van Westen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of United-Atom Potentials for the Simulation of Vapor–Liquid Equilibria and Interfacial Properties of Long-Chainn-Alkanes up ton-C100

(2011) Erich A. Müller et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of torsional potential on the predicted phase behavior of n-alkanes

(2009) Damien A. Bernard-Brunel et al.   FLUID PHASE EQUILIBRIA

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

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

Comparing the Use of Gibbs Ensemble and Grand-Canonical Transition-Matrix Monte Carlo Methods to Determine Phase Equilibria

(2008) Andrew S. Paluch et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH