Related references
Note: Only part of the references are listed.Influence of Metal-Alkyls on Early-Stage Ethylene Polymerization over a Cr/SiO2 Phillips Catalyst: A Bulk Characterization and X-ray Chemical Imaging Study
Maarten K. Jongkind et al.
CHEMISTRY-A EUROPEAN JOURNAL (2021)
Unravelling the Role of Al-alkyl Cocatalyst for the VOx/SiO2 Ethylene Polymerization Catalyst: Diethylaluminum Chloride Vs. Triethylaluminum
Shiheng Deng et al.
CHEMCATCHEM (2021)
Deciphering the Phillips Catalyst by Orbital Analysis and Supervised Machine Learning from Cr Pre-edge XANES of Molecular Libraries
David Trummer et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Characterization of amorphous silica based catalysts using DFT computational methods
Frederik Tielens et al.
CATALYSIS TODAY (2020)
Why could the CrOx/SiO2 and VOx/SiO2 catalysts show so different behaviors in ethylene polymerization? A theoretical approach
Shiyang Wang et al.
MOLECULAR CATALYSIS (2020)
Identification of the Starting Group on the First PE Chain Produced by the Phillips Catalyst
C. A. Cruz et al.
MACROMOLECULES (2019)
Products of the initial reduction of the Phillips catalyst by olefins
Jincy Joseph et al.
JOURNAL OF CATALYSIS (2019)
Towards the online computer-aided design of catalytic pockets
Laura Falivene et al.
NATURE CHEMISTRY (2019)
Kinetics of Long-Chain Branch Formation in Polyethylene
Michael D. Jensen et al.
ACS CATALYSIS (2018)
Planar model system of the Phillips (Cr/SiO2) catalyst based on a well-defined thin silicate film
Qiushi Pan et al.
JOURNAL OF CATALYSIS (2018)
The Multifaceted Role of Methylaluminoxane in Metallocene-Based Olefin Polymerization Catalysis
Marjolein E. Z. Velthoen et al.
MACROMOLECULES (2018)
Unraveling the role of entropy in tuning unimolecular vs. bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals
Laura Falivene et al.
MOLECULAR CATALYSIS (2018)
Silsesquioxane-Supported Chromium Catalyst for Insight into Phillips-Type Ethylene Polymerization
Yanning Zeng et al.
MACROMOLECULAR REACTION ENGINEERING (2018)
The Active Sites in the Phillips Catalysts: Origins of a Lively Debate and a Vision for the Future
Elena Groppo et al.
ACS CATALYSIS (2018)
Tuning the Relative Energies of Propagation and Chain Termination Barriers in Polyolefin Catalysis through Electronic and Steric Effects
Christian Ehm et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2017)
Active sites formation and their transformations during ethylene polymerization by the Phillips CrOx/SiO2 catalyst
Maciej Gierada et al.
JOURNAL OF CATALYSIS (2017)
Strain effect and dual initiation pathway in CrIII/SiO2 polymerization catalysts from amorphous periodic models
Leonard Floryan et al.
JOURNAL OF CATALYSIS (2017)
Ligands Make the Difference! Molecular Insights into CrVI/SiO2 Phillips Catalyst during Ethylene Polymerization
Caterina Barzan et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids
Bryan R. Goldsmith et al.
ACS CATALYSIS (2017)
The influence of functional groups on the ethylene polymerization performance of silsesquioxane-supported Phillips-type catalysts
Ryuki Baba et al.
DALTON TRANSACTIONS (2017)
Effect of Fluoride-Modification on the Phillips Cr/SiO2 Catalyst for Ethylene Polymerization
Qiaoqiao Sun et al.
CHEMCATCHEM (2017)
High-resolution 29Si CP/MAS solid state NMR spectroscopy and DFT investigation on the role of geminal and single silanols in grafting chromium species over Phillips Cr/silica catalyst
Ruihua Cheng et al.
APPLIED CATALYSIS A-GENERAL (2017)
Manipulating polymerization chemistry of Cr/silica catalysts through calcination
Max McDaniel
APPLIED CATALYSIS A-GENERAL (2017)
Reduction of chromia-silica catalysts: A molecular picture
Maciej Gierada et al.
JOURNAL OF CATALYSIS (2016)
Amorphous SiO2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures
Aleix Comas-Vives
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Operando Molecular Spectroscopy During Ethylene Polymerization by Supported CrOx/SiO2 Catalysts: Active Sites, Reaction Intermediates, and Structure-Activity Relationship
Anisha Chakrabarti et al.
TOPICS IN CATALYSIS (2016)
One-Electron-Redox Activation of the Reduced Phillips Polymerization Catalyst, via Alkylchromium(IV) Homolysis: A Computational Assessment
Anthony Fong et al.
ACS CATALYSIS (2016)
Polyethylene with Reverse Co-monomer Incorporation: From an Industrial Serendipitous Discovery to Fundamental Understanding
Dimitrije Cicmil et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Effect of surface hydroxylation on the catalytic activity of a Cr(II)/SiO2 model system of Phillips catalyst
Andriy Budnyk et al.
JOURNAL OF CATALYSIS (2015)
High-resolution XPS and DFT investigations into Al-modified Phillips CrOx/SiO2 catalysts
Yue Ma et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2015)
Reply to Peters et al.: Proton transfers are plausible initiation and termination steps on Cr(III) sites in ethylene polymerization
Murielle F. Delley et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Reexamining the evidence for proton transfers in ethylene polymerization
Baron Peters et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Computational Kinetic Discrimination of Ethylene Polymerization Mechanisms for the Phillips (Cr/SiO2) Catalyst
Anthony Fong et al.
ACS CATALYSIS (2015)
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
Ujjal Das et al.
ACS CATALYSIS (2015)
Buried Volume Analysis for Propene Polymerization Catalysis Promoted by Group 4 Metals: A Tool for Molecular Mass Prediction
Laura Falivene et al.
ACS CATALYSIS (2015)
Mechanism of Initiation in the Phillips Ethylene Polymerization Catalyst: Redox Processes Leading to the Active Site
Carole Brown et al.
ACS CATALYSIS (2015)
Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search
Satoshi Maeda et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation
Christopher S. Ewing et al.
LANGMUIR (2014)
Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates
Murielle F. Delley et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
How Strain Affects the Reactivity of Surface Metal Oxide Catalysts
Kazuhiko Amakawa et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies
Jaroslaw Handzlik et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Spin Crossover during β-Hydride Elimination in High-Spin Iron(II)- and Cobalt(II)-Alkyl Complexes
Sarina M. Bellows et al.
ORGANOMETALLICS (2013)
Spectroscopic and structural characterization of Cr(II)/SiO2 active site precursors in model Phillips polymerization catalysts
Lei Zhong et al.
JOURNAL OF CATALYSIS (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
Frank Weinhold
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Vanadium-Modified Bimetallic Phillips Catalyst With High Branching Ability for Ethylene Polymerization
Akanksha Matta et al.
MACROMOLECULAR REACTION ENGINEERING (2012)
Origin of broad molecular weight distribution of polyethylene produced by Phillips-type silica-supported chromium catalyst
Kiwamu Tonosaki et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2011)
Long-chain branching in PE from Cr/aluminophosphate catalysts
Paul J. DesLauriers et al.
APPLIED CATALYSIS A-GENERAL (2010)
Probing the surfaces of heterogeneous catalysts by in situ IR spectroscopy
Carlo Lamberti et al.
CHEMICAL SOCIETY REVIEWS (2010)
On silsesquioxanes' accuracy as molecular models for silica-grafted complexes in heterogeneous catalysis
Elsje Alessandra Quadrelli et al.
COORDINATION CHEMISTRY REVIEWS (2010)
Unraveling the Mechanism of Polymerization with the Phillips Catalyst
David S. McGuinness et al.
ORGANOMETALLICS (2010)
Evidence for a chromasiloxane ring size effect in Phillips (Cr/SiO2) polymerization catalysts
Cori A. Demmelmaier et al.
JOURNAL OF CATALYSIS (2009)
Influence of the ligand structure of hafnocene polymerization catalysts: A theoretical study on chain termination reactions in ethene polymerization
Virve A. Karttunen et al.
JOURNAL OF ORGANOMETALLIC CHEMISTRY (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
In situ FTIR spectroscopy of key intermediates in the first stages of ethylene polymerization on the Cr/SiO2 Phillips catalyst:: Solving the puzzle of the initiation mechanism?
Elena Groppo et al.
JOURNAL OF CATALYSIS (2006)
Molecular and electronic structures, Bronsted basicities, and Lewis acidities of group VIB transition metal oxide clusters
Shenggang Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Tuning the structure, distribution and reactivity of polymerization centres of Cr(II)/SiO2 Phillips catalyst by controlled annealing
E Groppo et al.
JOURNAL OF CATALYSIS (2005)
A comparative study of multimodal vs. bimodal polyethylene pipe resins for PE-100 applications
PJ DesLauriers et al.
POLYMER ENGINEERING AND SCIENCE (2005)
High resolution X-ray photoelectron spectroscopic analysis of transformation of surface chromium species on Phillips CrOx/SiO2 catalysts isothermally calcined at various temperatures
BP Liu et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2004)
Incompletely condensed silsesquioxanes: Versatile tools in developing silica-supported olefin polymerization catalysts
R Duchateau
CHEMICAL REVIEWS (2002)
Molecular-level insight into Cr/silica Phillips-Type catalysts: Polymerization-active dinuclear chromium sites
O Espelid et al.
JOURNAL OF CATALYSIS (2002)
The surface chemistry of amorphous silica. Zhuravlev model
LT Zhuravlev
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2000)
Theoretical models of ethylene polymerization over a mononuclear chromium(II)/silica site
O Espelid et al.
JOURNAL OF CATALYSIS (2000)
Structure, energies, and vibrational properties of silica rings in SiO2 glass
T Uchino et al.
PHYSICAL REVIEW B (2000)
Share Paper
