Computational Insights into the Multisite Nature of the Phillips CrOx/SiO2 Catalyst for Ethylene Polymerization: The Perspective of Chromasiloxane Ring Size and F Modification

Unravelling the Role of Al‐alkyl Cocatalyst for the VO x /SiO 2 Ethylene Polymerization Catalyst: Diethylaluminum Chloride Vs. Triethylaluminum

(2021) Shiheng Deng et al.   ChemCatChem

Deciphering the Phillips Catalyst by Orbital Analysis and Supervised Machine Learning from Cr Pre-edge XANES of Molecular Libraries

(2021) David Trummer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Influence of Metal‐Alkyls on Early‐Stage Ethylene Polymerization over a Cr/SiO2 Phillips Catalyst: A Bulk Characterization and X‐ray Chemical Imaging Study

(2020) Maarten Jongkind et al.   CHEMISTRY-A EUROPEAN JOURNAL

Why could the CrOx/SiO2 and VOx/SiO2 catalysts show so different behaviors in ethylene polymerization? A theoretical approach

(2020) Shiyang Wang et al.   Molecular Catalysis

Characterization of Amorphous Silica Based Catalysts Using DFT Computational Methods

(2019) Frederik Tielens et al.   CATALYSIS TODAY

Identification of the Starting Group on the First PE Chain Produced by the Phillips Catalyst

(2019) C. A. Cruz et al.   MACROMOLECULES

Products of the initial reduction of the Phillips catalyst by olefins

(2019) Jincy Joseph et al.   JOURNAL OF CATALYSIS

Towards the online computer-aided design of catalytic pockets

(2019) Laura Falivene et al.   Nature Chemistry

Planar model system of the Phillips (Cr/SiO 2 ) catalyst based on a well-defined thin silicate film

(2018) Qiushi Pan et al.   JOURNAL OF CATALYSIS

The Multifaceted Role of Methylaluminoxane in Metallocene-Based Olefin Polymerization Catalysis

(2018) Marjolein E. Z. Velthoen et al.   MACROMOLECULES

Unraveling the role of entropy in tuning unimolecular vs . bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals

(2018) Laura Falivene et al.   Molecular Catalysis

Silsesquioxane-Supported Chromium Catalyst for Insight into Phillips-Type Ethylene Polymerization

(2018) Yanning Zeng et al.   Macromolecular Reaction Engineering

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

Tuning the Relative Energies of Propagation and Chain Termination Barriers in Polyolefin Catalysis through Electronic and Steric Effects

(2017) Christian Ehm et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Active sites formation and their transformations during ethylene polymerization by the Phillips CrO x /SiO 2 catalyst

(2017) Maciej Gierada et al.   JOURNAL OF 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

Ligands Make the Difference! Molecular Insights into CrVI/SiO2 Phillips Catalyst during Ethylene Polymerization

(2017) Caterina Barzan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetics of Long-Chain Branch Formation in Polyethylene

(2017) Michael D. Jensen et al.   ACS Catalysis

Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids

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

Reduction of chromia–silica catalysts: A molecular picture

(2016) Maciej Gierada et al.   JOURNAL OF CATALYSIS

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

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

(2016) Anisha Chakrabarti et al.   TOPICS IN CATALYSIS

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

(2016) Anthony Fong et al.   ACS Catalysis

Polyethylene with Reverse Co-monomer Incorporation: From an Industrial Serendipitous Discovery to Fundamental Understanding

(2015) Dimitrije Cicmil et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

High-resolution XPS and DFT investigations into Al-modified Phillips CrOx/SiO2 catalysts

(2015) Yue Ma et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

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

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

Buried Volume Analysis for Propene Polymerization Catalysis Promoted by Group 4 Metals: A Tool for Molecular Mass Prediction

(2015) Laura Falivene 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

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

(2014) Satoshi Maeda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2014) Christopher S. Ewing et al.   LANGMUIR

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

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

Spin Crossover during β-Hydride Elimination in High-Spin Iron(II)– and Cobalt(II)–Alkyl Complexes

(2013) Sarina M. Bellows et al.   ORGANOMETALLICS

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

(2012) Lei Zhong et al.   JOURNAL OF CATALYSIS

Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives

(2012) Frank Weinhold   JOURNAL OF COMPUTATIONAL CHEMISTRY

Vanadium-Modified Bimetallic Phillips Catalyst With High Branching Ability for Ethylene Polymerization

(2012) Akanksha Matta et al.   Macromolecular Reaction Engineering

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Origin of broad molecular weight distribution of polyethylene produced by Phillips-type silica-supported chromium catalyst

(2011) Kiwamu Tonosaki et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Long-chain branching in PE from Cr/aluminophosphate catalysts

(2010) Paul J. DesLauriers et al.   APPLIED CATALYSIS A-GENERAL

Probing the surfaces of heterogeneous catalysts by in situ IR spectroscopy

(2010) Carlo Lamberti et al.   CHEMICAL SOCIETY REVIEWS

Unraveling the Mechanism of Polymerization with the Phillips Catalyst

(2010) David S. McGuinness et al.   ORGANOMETALLICS

On silsesquioxanes’ accuracy as molecular models for silica-grafted complexes in heterogeneous catalysis

(2009) Elsje Alessandra Quadrelli et al.   COORDINATION CHEMISTRY REVIEWS

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

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

Influence of the ligand structure of hafnocene polymerization catalysts: A theoretical study on chain termination reactions in ethene polymerization

(2008) Virve A. Karttunen et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS