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

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

(2016) Connie W. Gao et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production

(2016) Nuoya Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

An algorithm for the reduction of genome-scale metabolic network models to meaningful core models

(2015) Philipp Erdrich et al.   BMC Systems Biology

Building large microkinetic models with first-principles׳ accuracy at reduced computational cost

(2015) Jonathan E. Sutton et al.   CHEMICAL ENGINEERING SCIENCE

Group Additivity and Modified Linear Scaling Relations for Estimating Surface Thermochemistry on Transition Metal Surfaces: Application to Furanics

(2015) Vassili Vorotnikov et al.   Journal of Physical Chemistry C

Language-oriented rule-based reaction network generation and analysis: Algorithms of RING

(2014) Srinivas Rangarajan et al.   COMPUTERS & CHEMICAL ENGINEERING

Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111)

(2014) Vassili Vorotnikov et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

Identification and analysis of synthesis routes in complex catalytic reaction networks for biomass upgrading

(2013) Srinivas Rangarajan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Automated identification of energetically feasible mechanisms of complex reaction networks in heterogeneous catalysis: application to glycerol conversion on transition metals

(2013) Srinivas Rangarajan et al.   GREEN CHEMISTRY

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

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals

(2010) M. Salciccioli et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards the computational design of solid catalysts

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