Understanding the Olefin Polymerization Initiation Mechanism by Cr(III)/SiO2 Using the Activation Strain Model

Strain in Silica-Supported Ga(III) Sites: Neither Too Much nor Too Little for Propane Dehydrogenation Catalytic Activity

(2021) C. S. Praveen et al.   INORGANIC CHEMISTRY

Activity Trends in the Propane Dehydrogenation Reaction Catalyzed by MIII Sites on an Amorphous SiO2 Model: A Theoretical Perspective

(2021) C. S. Praveen et al.   TOPICS IN CATALYSIS

Understanding chemical reactivity using the activation strain model

(2020) Pascal Vermeeren et al.   Nature Protocols

Characterization of Amorphous Silica Based Catalysts Using DFT Computational Methods

(2019) Frederik Tielens et al.   CATALYSIS TODAY

Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies

(2019) Trevor A. Hamlin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Dual Activation of Aromatic Diels‐Alder Reactions

(2019) Ayush K. Narsaria et al.   CHEMISTRY-A EUROPEAN JOURNAL

Computational insights into reduction of the Phillips CrO x /SiO 2 catalyst by ethylene and CO

(2018) Maciej Gierada et al.   JOURNAL OF CATALYSIS

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

(2018) Anthony Fong et al.   ACS Catalysis

Surface organometallic chemistry in heterogeneous catalysis

(2018) Manoja K. Samantaray et al.   CHEMICAL SOCIETY REVIEWS

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

Strain effect and dual initiation pathway in Cr III /SiO 2 polymerization catalysts from amorphous periodic models

(2017) Leonard Floryan et al.   JOURNAL OF CATALYSIS

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Mechanism of Initiation in the Phillips Ethylene Polymerization Catalyst: Ethylene Activation by Cr(II) and the Structure of the Resulting Active Site

(2017) Carole Brown et al.   ACS Catalysis

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

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

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

One-Electron-Redox Activation of the Reduced Phillips Polymerization Catalyst, via Alkylchromium(IV) Homolysis: A Computational Assessment

(2016) Anthony Fong et al.   ACS Catalysis

The Effect of the Electronic Nature of Spectator Ligands in the C–H Bond Activation of Ethylene by Cr(III) Silicates: An ab initio Study

(2015) Francisco Núñez-Zarur et al.   CHIMIA

Heterolytic Activation of C–H Bonds on CrIII–O Surface Sites Is a Key Step in Catalytic Polymerization of Ethylene and Dehydrogenation of Propane

(2015) Matthew P. Conley et al.   INORGANIC CHEMISTRY

Effect of surface hydroxylation on the catalytic activity of a Cr(II)/SiO 2 model system of Phillips catalyst

(2015) Andriy Budnyk et al.   JOURNAL OF CATALYSIS

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

(2015) Anthony Fong et al.   ACS Catalysis

Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies

(2015) Ujjal Das et al.   ACS Catalysis

Mechanism of Initiation in the Phillips Ethylene Polymerization Catalyst: Redox Processes Leading to the Active Site

(2015) Carole Brown et al.   ACS Catalysis

The activation strain model and molecular orbital theory

(2015) Lando P. Wolters et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Polymerization on CO-Reduced Phillips Catalyst initiates through the C–H bond Activation of Ethylene on Cr–O Sites

(2014) Murielle F. Delley et al.   CATALYSIS LETTERS

The activation strain model and molecular orbital theory: understanding and designing chemical reactions

(2014) Israel Fernández et al.   CHEMICAL SOCIETY REVIEWS

Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates

(2014) M. F. Delley et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

How Strain Affects the Reactivity of Surface Metal Oxide Catalysts

(2013) Kazuhiko Amakawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques

(2013) Silvia Bordiga et al.   CHEMICAL REVIEWS

σ-Bond Metathesis: A 30-Year Retrospective

(2013) Rory Waterman   ORGANOMETALLICS

Dynamic behaviour of tantalum hydride supported on silica or MCM-41 in the metathesis of alkanes

(2013) Sophie Soignier et al.   Catalysis Science & Technology

Active Site Transformation During the Induction Period of Ethylene Polymerization over the Phillips CrOx/SiO2 Catalyst

(2012) Lei Zhong et al.   ChemCatChem

Low temperature activation and reactivity of CO2 over a CrII-based heterogeneous catalyst: a spectroscopic study

(2012) Elena Groppo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The potential of spectroscopic methods applied to heterogeneous catalysts for olefinpolymerization

(2012) Elena Groppo et al.   Catalysis Science & Technology

Enhancing the Initial Rate of Polymerisation of the Reduced Phillips Catalyst by One Order of Magnitude

(2011) Elena Groppo et al.   CHEMISTRY-A EUROPEAN JOURNAL

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Probing the surfaces of heterogeneous catalysts by in situ IR spectroscopy

(2010) Carlo Lamberti et al.   CHEMICAL SOCIETY REVIEWS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Direct evidence of adsorption induced CrII mobility on the SiO2surface upon complexation by CO

(2009) Diego Gianolio et al.   CHEMICAL COMMUNICATIONS

Evidence for a chromasiloxane ring size effect in Phillips (Cr/SiO2) polymerization catalysts

(2009) Cori A. Demmelmaier et al.   JOURNAL OF CATALYSIS

Modeling CO and N2Adsorption at Cr Surface Species of Phillips Catalyst by Hybrid Density Functionals: Effect of Hartree−Fock Exchange Percentage†

(2009) Alessandro Damin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

Dynamics of Silica-Supported Catalysts Determined by Combining Solid-State NMR Spectroscopy and DFT Calculations

(2008) Frédéric Blanc et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY