The past, present and future of heterogeneous catalysis
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journal
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July 2012 |
Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities
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April 2001 |
Computational Methods in Heterogeneous Catalysis
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December 2020 |
Adaptive kinetic Monte Carlo for first-principles accelerated dynamics
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September 2008 |
The Constitution and Fundamental Properties of Solids and Liquids. part i. Solids.
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November 1916 |
General Principles
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May 1943 |
E LECTRONIC S TRUCTURE AND C ATALYSIS ON M ETAL S URFACES
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October 2002 |
Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures
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February 2006 |
Perspective: Stochastic algorithms for chemical kinetics
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May 2013 |
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
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June 2016 |
Machine learning for heterogeneous catalyst design and discovery
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May 2018 |
Machine learning in catalysis
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April 2018 |
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
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July 2021 |
Extracting Knowledge from Data through Catalysis Informatics
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June 2018 |
Molecular Modelling for Reactor Design
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June 2018 |
First-principles-based multiscale modelling of heterogeneous catalysis
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June 2019 |
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment
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December 2012 |
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
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October 2011 |
Kinetics on ideal and real surfaces
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March 1956 |
Single-Molecule Kinetics of Styrene Hydrogenation on Silica-Supported Vanadium: The Role of Disorder for Single-Atom Catalysts
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September 2021 |
Cluster Model Simulations of Metal-Doped Amorphous Silicates for Heterogeneous Catalysis
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November 2021 |
Isolated catalyst sites on amorphous supports: A systematic algorithm for understanding heterogeneities in structure and reactivity
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May 2013 |
Single atom catalysts on amorphous supports: A quenched disorder perspective
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March 2015 |
Characterization of amorphous silica based catalysts using DFT computational methods
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September 2020 |
Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates
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September 2017 |
Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)
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June 2008 |
Consequences of adsorbate-adsorbate interactions for apparent kinetics of surface catalytic reactions
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January 2022 |
The Steady State of Heterogeneous Catalysis, Studied by First-Principles Statistical Mechanics
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September 2004 |
On the mathematical status of the pseudo-steady state hypothesis of biochemical kinetics
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March 1967 |
Mechanism of the chlorotris(triphenylphosphine) rhodium(I)-catalyzed hydrogenation of alkenes. The reaction of chlorodihydridotris(triphenyl-phosphine)rhodium(III) with cyclohexene
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January 1977 |
On the mechanism of the Co2(CO)8 catalyzed hydroformylation of olefins in hydrocarbon solvents. A high pressure UV and IR study
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April 1984 |
A Unified View of “How Allostery Works”
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February 2014 |
Structural, Electronic, and Impurity-Doping Effects in Nanoscale Chemistry: Supported Gold Nanoclusters
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March 2003 |
Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt13
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August 2015 |
Methane Activation at the Pd/CeO 2 Interface
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December 2016 |
Ethylene Dehydrogenation on Pt 4,7,8 Clusters on Al 2 O 3 : Strong Cluster Size Dependence Linked to Preferred Catalyst Morphologies
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April 2017 |
Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt 7 on Al 2 O 3
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March 2018 |
Neural-network-enhanced evolutionary algorithm applied to supported metal nanoparticles
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May 2018 |
Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling
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March 2020 |
Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces
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January 2020 |
CO- and NO-Induced Disintegration and Redispersion of Three-Way Catalysts Rhodium, Palladium, and Platinum: An ab Initio Thermodynamics Study
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April 2014 |
Consequences of Metal–Oxide Interconversion for C–H Bond Activation during CH 4 Reactions on Pd Catalysts
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October 2013 |
A Note on the Kinetics of Enzyme Action
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January 1925 |
Steady State Kinetics of Any Catalytic Network: Graph Theory, the Energy Span Model, the Analogy between Catalysis and Electrical Circuits, and the Meaning of “Mechanism”
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August 2015 |
Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis
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December 2009 |
Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst
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December 2020 |
Active Site Fluxional Restructuring as a New Paradigm in Triggering Reaction Activity for Nanocluster Catalysis
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September 2021 |
Global Activity Search Uncovers Reaction Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts
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January 2021 |
Kinetic asymmetry allows macromolecular catalysts to drive an information ratchet
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August 2019 |
A new approach to first-order chemical reaction systems
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January 1963 |
Reactive flux and folding pathways in network models of coarse-grained protein dynamics
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May 2009 |
Derivations of Onsager's Reciprocal Relations
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November 1954 |
IV. On the dynamical theory of gases
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January 1867 |
Markov models of molecular kinetics: Generation and validation
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May 2011 |
Introduction to the Kinetic Monte Carlo Method
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January 2007 |
Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants
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May 2010 |
A local superbasin kinetic Monte Carlo method
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April 2013 |
A new algorithm for Monte Carlo simulation of Ising spin systems
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January 1975 |
Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers
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November 2012 |
Chemical Dynamics in Condensed Phases
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book
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April 2006 |
Perspectives on Computational Catalysis for Metal Nanoparticles
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August 2019 |
Principles of Condensed Matter Physics
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book
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January 1995 |
Heterogeneous Pair Approximation of Methanol Oxidation on TiO2 Reveals Two Reaction Pathways
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January 2022 |
Following atomistic kinetics on experimental timescales with the kinetic Activation–Relaxation Technique
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April 2015 |
Machine-Learned Corrections to Mean-Field Microkinetic Models at the Fast Diffusion Limit
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September 2021 |
Dynamic Interconversion of Metal Active Site Ensembles in Zeolite Catalysis
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June 2021 |
Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles
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March 2015 |