SSIA: A sensitivity-supervised interlock algorithm for high-performance microkinetic solving

A Simple Method To Locate the Optimal Adsorption Energy for the Best Catalysts Directly

(2019) Jian-Fu Chen et al.   ACS Catalysis

Micki: A python-based object-oriented microkinetic modeling code

(2019) Eric D. Hermes et al.   JOURNAL OF CHEMICAL PHYSICS

Microkinetic Analysis and Scaling Relations for Catalyst Design

(2018) Ali Hussain Motagamwala et al.   Annual Review of Chemical and Biomolecular Engineering

Insight into the NH3-Assisted Selective Catalytic Reduction of NO on β-MnO2(110): Reaction Mechanism, Activity Descriptor, and Evolution from a Pristine State to a Steady State

(2018) Haiyang Yuan et al.   ACS Catalysis

Activity Trend for Low-Concentration NO Oxidation at Room Temperature on Rutile-Type Metal Oxides

(2018) Haiyang Yuan et al.   ACS Catalysis

Insights into the selective catalytic reduction of NO by NH3 over Mn3O4(110): a DFT study coupled with microkinetic analysis

(2017) Mingxia Yang et al.   Science China-Chemistry

Understanding the Dual Active Sites of the FeO/Pt(111) Interface and Reaction Kinetics: Density Functional Theory Study on Methanol Oxidation to Formaldehyde

(2017) Zongjia Chen et al.   ACS Catalysis

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

(2016) Jeffrey Greeley   Annual Review of Chemical and Biomolecular Engineering

Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis

(2016) Jian-Fu Chen et al.   ACS Catalysis

Ethylene glycol reforming on Pt(111): first-principles microkinetic modeling in vapor and aqueous phases

(2016) Muhammad Faheem et al.   Catalysis Science & Technology

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

(2015) Andrew J. Medford et al.   CATALYSIS LETTERS

A general and robust approach for defining and solving microkinetic catalytic systems

(2014) Gabriel S. Gusmão et al.   AICHE JOURNAL

The Optimally Performing Fischer-Tropsch Catalyst

(2014) Ivo A. W. Filot et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Advanced solution methods for microkinetic models of catalytic reactions: A methanol synthesis case study

(2013) Patricia Rubert-Nason et al.   AICHE JOURNAL

Microkinetic analysis and mechanism of the water gas shift reaction over copper catalysts

(2011) Rostam J. Madon et al.   JOURNAL OF CATALYSIS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rate Control and Reaction Engineering

(2009) J. K. Norskov et al.   SCIENCE