Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels

MCMCpack: Markov Chain Monte Carlo inR

(2015) Andrew D. Martin et al.   Journal of Statistical Software

A benchmark of kriging-based infill criteria for noisy optimization

(2013) Victor Picheny et al.   STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION

Introduction to the Quantum Chemistry 2012 Issue

(2012) Pekka Pyykkö et al.   CHEMICAL REVIEWS

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 I: Forward Propagation

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

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

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

From screening to quantitative sensitivity analysis. A unified approach

(2011) Francesca Campolongo et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool

(2010) E. J. Maginn et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Variance based sensitivity analysis of model output. Design and estimator for the total sensitivity index

(2009) Andrea Saltelli et al.   COMPUTER PHYSICS COMMUNICATIONS

Rational design of ion force fields based on thermodynamic solvation properties

(2009) Dominik Horinek et al.   JOURNAL OF CHEMICAL PHYSICS

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

(2009) Almudena García-Sánchez et al.   Journal of Physical Chemistry C

Stochastic Kriging for Simulation Metamodeling

(2009) Bruce Ankenman et al.   OPERATIONS RESEARCH

Viscosity of the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid from equilibrium and nonequilibrium molecular dynamics

(2009) Nguyen-Thi Van-Oanh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Recent advances in surrogate-based optimization

(2009) Alexander I.J. Forrester et al.   PROGRESS IN AEROSPACE SCIENCES

Choosing the Sample Size of a Computer Experiment: A Practical Guide

(2009) Jason L. Loeppky et al.   TECHNOMETRICS

Statistical Prediction and Molecular Dynamics Simulation

(2008) Ben Cooke et al.   BIOPHYSICAL JOURNAL

What ice can teach us about water interactions: a critical comparison of the performance of different water models

(2008) C. Vega et al.   FARADAY DISCUSSIONS