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

Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy

(2020) Matthew R. Carbone et al.   PHYSICAL REVIEW LETTERS

Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships

(2020) Steven B. Torrisi et al.   npj Computational Materials

Classification of local chemical environments from x-ray absorption spectra using supervised machine learning

(2019) Matthew R. Carbone et al.   PHYSICAL REVIEW MATERIALS

Exploring the benefits beyond the pre-reduction in methane of the Cr/SiO2 Phillips catalyst: The molecular structure of the Cr sites and their role in the catalytic performance

(2019) Caterina Barzan et al.   JOURNAL OF CATALYSIS

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

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

PyFitit: The software for quantitative analysis of XANES spectra using machine-learning algorithms

(2019) A. Martini et al.   COMPUTER PHYSICS COMMUNICATIONS

Mapping XANES spectra on structural descriptors of copper oxide clusters using supervised machine learning

(2019) Yang Liu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2018) Maciej Gierada et al.   JOURNAL OF CATALYSIS

A DFT-based theoretical model for the calculation of spectral profiles of lanthanide M4,5-edge x-ray absorption

(2018) Harry Ramanantoanina   JOURNAL OF CHEMICAL PHYSICS

In Situ X- and Q-Band EPR Investigation of Ethylene Polymerization on Cr/SiO2 Phillips Catalyst

(2018) Elena Morra et al.   Journal of Physical Chemistry C

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

(2018) Yanning Zeng et al.   Macromolecular Reaction Engineering

Probing Atomic Distributions in Mono- and Bimetallic Nanoparticles by Supervised Machine Learning

(2018) Janis Timoshenko et al.   NANO LETTERS

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

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

Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles

(2017) Janis Timoshenko et al.   Journal of Physical Chemistry Letters

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

A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT)

(2017) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL 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

Tricoordinate Organochromium(III) Complexes Supported by a Bulky Silylamido Ligand Produce Ultra-High-Molecular Weight Polyethylene in the Absence of Activators

(2016) Hsueh-Ju Liu et al.   HELVETICA CHIMICA ACTA

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

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

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

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

(2014) Jesper J. H. B. Sattler et al.   CHEMICAL 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

Siloxide Complexes of Chromium(II), Manganese(II), Cobalt(II), and Chromium(III) Incorporating Potassium(I)

(2014) Sonja N. König et al.   ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES

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

(2013) Silvia Bordiga et al.   CHEMICAL REVIEWS

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

(2012) Lei Zhong et al.   JOURNAL OF CATALYSIS

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

The 1s x-ray absorption pre-edge structures in transition metal oxides

(2009) Frank de Groot et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nature of ≡SiOCrO2Cl and (≡SiO)2CrO2 Sites Prepared by Grafting CrO2Cl2 onto Silica

(2008) Cori A. Demmelmaier et al.   Journal of Physical Chemistry C