Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

(2020) Zisheng Zhang et al.   ACCOUNTS OF CHEMICAL RESEARCH

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions

(2020) Jack K. Pedersen et al.   ACS Catalysis

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions: Experimental Realization

(2020) Subramanian Nellaiappan et al.   ACS Catalysis

Engineering new catalytic activities in enzymes

(2020) Kai Chen et al.   Nature Catalysis

Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction

(2020) Jiawei Zhang et al.   Journal of Physical Chemistry C

Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling

(2020) Han Guo et al.   Journal of Physical Chemistry Letters

Toward Active-Site Tailoring in Heterogeneous Catalysis by Atomically Precise Metal Nanoclusters with Crystallographic Structures

(2020) Rongchao Jin et al.   CHEMICAL REVIEWS

(Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature

(2019) Diego Guedes-Sobrinho et al.   Journal of Physical Chemistry Letters

Characterization of Amorphous Silica Based Catalysts Using DFT Computational Methods

(2019) Frederik Tielens et al.   CATALYSIS TODAY

Attractive In Situ Self-Reconstructed Hierarchical Gradient Structure of Metallic Glass for High Efficiency and Remarkable Stability in Catalytic Performance

(2019) Zhe Jia et al.   ADVANCED FUNCTIONAL MATERIALS

Metal Active Sites and Their Catalytic Functions in Zeolites: Insights from Solid-State NMR Spectroscopy

(2019) Jun Xu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Noble-Metal based Metallic Glasses as Highly Catalytic Materials for Hydrogen Oxidation Reaction in Fuel Cells

(2019) Vahid Hasannaeimi et al.   Scientific Reports

Microkinetic Analysis and Scaling Relations for Catalyst Design

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

Computational Support for Phillips Catalyst Initiation via Cr–C Bond Homolysis in a Chromacyclopentane Site

(2018) Anthony Fong et al.   ACS Catalysis

Microkinetic modeling in homogeneous catalysis

(2018) Maria Besora et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Heterogeneous single-atom catalysis

(2018) Aiqin Wang et al.   Nature Reviews Chemistry

The Active Sites in the Phillips Catalysts: Origins of a Lively Debate and a Vision for the Future

(2018) Elena Groppo et al.   ACS Catalysis

Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates

(2017) Amy M. Jystad et al.   Journal of Physical Chemistry C

Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids

(2017) Bryan R. Goldsmith et al.   ACS Catalysis

Mechanistic Understanding and the Rational Design of Sinter-Resistant Heterogeneous Catalysts

(2017) Emmett D. Goodman et al.   ACS Catalysis

Catalysis by Design: Well-Defined Single-Site Heterogeneous Catalysts

(2016) Jérémie D. A. Pelletier et al.   ACCOUNTS OF CHEMICAL RESEARCH

Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities

(2016) Christophe Copéret et al.   CHEMICAL REVIEWS

Reduction of chromia–silica catalysts: A molecular picture

(2016) Maciej Gierada et al.   JOURNAL OF CATALYSIS

Isolated Chromium(VI) Oxide Species Supported on Al-Modified Silica: A Molecular Description

(2016) Jarosław Handzlik et al.   Journal of Physical Chemistry C

Amorphous SiO2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures

(2016) Aleix Comas-Vives   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Propene Metathesis over Supported Tungsten Oxide Catalysts: A Study of Active Site Formation

(2016) John G. Howell et al.   ACS Catalysis

Active Sites in Olefin Metathesis over Supported Molybdena Catalysts

(2015) Kazuhiko Amakawa et al.   ChemCatChem

Single atom catalysts on amorphous supports: A quenched disorder perspective

(2015) Baron Peters et al.   JOURNAL OF CHEMICAL PHYSICS

Reexamining the evidence for proton transfers in ethylene polymerization

(2015) Baron Peters et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computational Kinetic Discrimination of Ethylene Polymerization Mechanisms for the Phillips (Cr/SiO2) Catalyst

(2015) Anthony Fong et al.   ACS Catalysis

Polymerization of Ethylene by Silica-Supported Dinuclear CrIIISites through an Initiation Step Involving CH Bond Activation

(2014) Matthew P. Conley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation

(2014) Christopher S. Ewing et al.   LANGMUIR

Isolated catalyst sites on amorphous supports: A systematic algorithm for understanding heterogeneities in structure and reactivity

(2013) Bryan R. Goldsmith et al.   JOURNAL OF CHEMICAL PHYSICS

Solid-state NMR concepts for the investigation of supported transition metal catalysts and nanoparticles

(2013) Torsten Gutmann et al.   SOLID STATE NUCLEAR MAGNETIC RESONANCE

A nanostructured skeleton catalyst: Suzuki-coupling with a reusable and sustainable nanoporous metallic glass Pd-catalyst

(2011) Shinya Tanaka et al.   CHEMICAL COMMUNICATIONS

An introduction to X-ray absorption spectroscopy and its in situ application to organometallic compounds and homogeneous catalysts

(2011) Ryan C. Nelson et al.   Catalysis Science & Technology

The average Pd oxidation state in Pd/SiO2 quantified by L3-edge XANES analysis and its effects on catalytic activity for CO oxidation

(2011) Ken-ichi Shimizu et al.   Catalysis Science & Technology

Unraveling the Mechanism of Polymerization with the Phillips Catalyst

(2010) David S. McGuinness et al.   ORGANOMETALLICS

Role of conformational dynamics in kinetics of an enzymatic cycle in a nonequilibrium steady state

(2009) Wei Min et al.   JOURNAL OF CHEMICAL PHYSICS

Towards the computational design of solid catalysts

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

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations

(2008) P. Ugliengo et al.   ADVANCED MATERIALS

Kernel methods in machine learning

(2008) Thomas Hofmann et al.   ANNALS OF STATISTICS

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model

(2008) Frederik Tielens et al.   CHEMISTRY OF MATERIALS