Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach

A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis

(2017) Max J. Hoffmann et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes

(2017) Craig P. Plaisance et al.   Journal of Chemical Theory and Computation

Learning physical descriptors for materials science by compressed sensing

(2017) Luca M Ghiringhelli et al.   NEW JOURNAL OF PHYSICS

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

(2017) Zachary W. Ulissi et al.   Nature Communications

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

(2016) Karsten Reuter   CATALYSIS LETTERS

Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide – implications for designing the optimal catalyst

(2016) Craig P. Plaisance et al.   FARADAY DISCUSSIONS

Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT

(2016) Stefan Ringe et al.   Journal of Chemical Theory and Computation

Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model

(2016) Patrick Gelß et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts

(2016) Eric Walker et al.   Journal of Physical Chemistry C

Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)

(2016) Adam Kubas et al.   Journal of Physical Chemistry Letters

Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

(2016) Jonathan E. Sutton et al.   Nature Chemistry

Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide – implications for designing the optimal catalyst

(2016) Craig P. Plaisance et al.   FARADAY DISCUSSIONS

A consistent hierarchy of generalized kinetic equation approximations to the master equation applied to surface catalysis

(2015) Gregory J. Herschlag et al.   JOURNAL OF CHEMICAL PHYSICS

Structure Sensitivity of the Oxygen Evolution Reaction Catalyzed by Cobalt(II,III) Oxide

(2015) Craig P. Plaisance et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combined experiment and theory approach in surface chemistry: Stairway to heaven?

(2015) Kai S. Exner et al.   SURFACE SCIENCE

Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling

(2015) S. Matera et al.   ACS Catalysis

Adaptive sparse grid expansions of the vibrational Hamiltonian

(2014) D. Strobusch et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

A Generalized ANOVA Dimensional Decomposition for Dependent Probability Measures

(2014) Sharif Rahman   SIAM-ASA Journal on Uncertainty Quantification

Preconditioned Bayesian Regression for Stochastic Chemical Kinetics

(2013) Alen Alexanderian et al.   JOURNAL OF SCIENTIFIC COMPUTING

Global sensitivity measures from given data

(2012) Elmar Plischke et al.   EUROPEAN JOURNAL OF OPERATIONAL RESEARCH

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

(2012) Michail Stamatakis et al.   ACS Catalysis

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

(2012) Maarten K. Sabbe et al.   Catalysis Science & Technology

Estimation of global sensitivity indices for models with dependent variables

(2011) S. Kucherenko et al.   COMPUTER PHYSICS COMMUNICATIONS

Solar Water Splitting Cells

(2010) Michael G. Walter et al.   CHEMICAL REVIEWS

Dimension-wise integration of high-dimensional functions with applications to finance

(2010) Michael Griebel et al.   JOURNAL OF COMPLEXITY

An adaptive high-dimensional stochastic model representation technique for the solution of stochastic partial differential equations

(2010) Xiang Ma et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Ab initio study of oxygenreduction mechanism at Pt4cluster

(2009) Ata Roudgar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

(2009) Hakim Meskine et al.   SURFACE SCIENCE

Fischer−Tropsch Mechanism Revisited:  Alternative Pathways for the Production of Higher Hydrocarbons from Synthesis Gas

(2008) Oliver R. Inderwildi et al.   Journal of Physical Chemistry C

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

A Sparse Grid Stochastic Collocation Method for Partial Differential Equations with Random Input Data

(2008) F. Nobile et al.   SIAM JOURNAL ON NUMERICAL ANALYSIS