Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics

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

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

Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice–Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100)

(2016) Da-Jiang Liu et al.   Journal of Physical Chemistry C

Cluster Mean-Field Approach to the Steady-State Phase Diagram of Dissipative Spin Systems

(2016) Jiasen Jin et al.   Physical Review X

Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure

(2015) Da-Jiang Liu et al.   JOURNAL OF CHEMICAL PHYSICS

kmos: A lattice kinetic Monte Carlo framework

(2014) Max J. Hoffmann et al.   COMPUTER PHYSICS COMMUNICATIONS

Kinetic modelling of heterogeneous catalytic systems

(2014) Michail Stamatakis   JOURNAL OF PHYSICS-CONDENSED MATTER

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

(2013) Jens Nielsen et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Michail Stamatakis et al.   ACS Catalysis

Equivalence of on-lattice stochastic chemical kinetics with the well-mixed chemical master equation in the limit of fast diffusion

(2011) Michail Stamatakis et al.   COMPUTERS & CHEMICAL ENGINEERING

Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)

(2011) C. Wu et al.   JOURNAL OF CATALYSIS

Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo

(2011) Sebastian Matera et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111)

(2011) David J. Schmidt et al.   Journal of Chemical Theory and Computation

Oxidation of NO with O2on Pt(111) and Pt(321) Large Single Crystals†

(2010) Andrew D. Smeltz et al.   LANGMUIR

Oxygen Coverage Dependence of NO Oxidation on Pt(111)

(2009) Kumudu Mudiyanselage et al.   Journal of Physical Chemistry C

More is the Same; Phase Transitions and Mean Field Theories

(2009) Leo P. Kadanoff   JOURNAL OF STATISTICAL PHYSICS

Towards the computational design of solid catalysts

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

Oxygen-Coverage Effects on Molecular Dissociations at a Pt Metal Surface

(2009) R. B. Getman et al.   PHYSICAL REVIEW LETTERS

A Fast Approach to Predictive Models: NO-Oxidation in Exhaust Gas Aftertreatment Systems

(2009) W. Hauptmann et al.   TOPICS IN CATALYSIS

Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture)

(2008) Gerhard Ertl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)

(2008) Rachel B. Getman et al.   Journal of Physical Chemistry C