Operando Molecular Spectroscopy During Ethylene Polymerization by Supported CrO x /SiO2 Catalysts: Active Sites, Reaction Intermediates, and Structure-Activity Relationship

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

Reply to Peters et al.: Proton transfers are plausible initiation and termination steps on Cr(III) sites in ethylene polymerization

(2015) Murielle F. Delley et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

(2015) Carole Brown 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

The Nature of Surface CrOx Sites on SiO2 in Different Environments

(2014) Anisha Chakrabarti et al.   CATALYSIS LETTERS

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

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

Assessment of density functional methods for thermochemistry of chromium oxo compounds and their application in a study of chromia–silica system

(2013) Jarosław Handzlik et al.   CHEMICAL PHYSICS LETTERS

Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies

(2013) Jarosław Handzlik et al.   Journal of Physical Chemistry C

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

(2012) Lei Zhong et al.   ChemCatChem

Spectroscopic and structural characterization of Cr(II)/SiO2 active site precursors in model Phillips polymerization catalysts

(2012) Lei Zhong et al.   JOURNAL OF CATALYSIS

Effect of the damping function in dispersion corrected density functional theory

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

Ethylene polymerization on a SiH4-modified Phillips catalyst: detection of in situ produced α-olefins by operando FT-IR spectroscopy

(2011) Caterina Barzan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Density Functional Theory Study of Catechol Adhesion on Silica Surfaces

(2010) Shabeer A. Mian et al.   Journal of Physical Chemistry C

Unraveling the Mechanism of Polymerization with the Phillips Catalyst

(2010) David S. McGuinness et al.   ORGANOMETALLICS

DFT study of molybdena–silica system – A selection of density functionals based on their performance in thermochemistry of molybdenum compounds

(2008) Jarosław Handzlik   CHEMICAL PHYSICS LETTERS

The activation of Phillips Cr/silica catalysts

(2007) M.P. McDaniel et al.   APPLIED CATALYSIS A-GENERAL

The activation of Phillips Cr/silica catalysts

(2007) M.P. McDaniel et al.   APPLIED CATALYSIS A-GENERAL