Electronic Properties of Ti Sites in Ziegler–Natta Catalysts

Revisiting the identity of δ-MgCl2: Part I. Structural disorder studied by synchrotron X-ray total scattering

(2020) Toru Wada et al.   JOURNAL OF CATALYSIS

Stabilization by Configurational Entropy of the Cu(II) Active Site during CO Oxidation on Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O

(2020) Martina Fracchia et al.   Journal of Physical Chemistry Letters

Titanium defective sites in TS‐1: structural insights by combining spectroscopy and simulation

(2020) Matteo Signorile et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Revisiting the identity of δ-MgCl2: Part II. Morphology and exposed surfaces studied by vibrational spectroscopies and DFT calculation

(2020) Alessandro Piovano et al.   JOURNAL OF CATALYSIS

Understanding Solid–Gas Reaction Mechanisms by Operando Soft X-Ray Absorption Spectroscopy at Ambient Pressure

(2020) Luca Braglia et al.   Journal of Physical Chemistry C

THORONDOR: a software for fast treatment and analysis of low-energy XAS data

(2020) David Horst Simonne et al.   JOURNAL OF SYNCHROTRON RADIATION

Insight into structural distribution of heterogeneous Ziegler–Natta catalyst from non-empirical structure determination

(2020) Gentoku Takasao et al.   JOURNAL OF CATALYSIS

Machine Learning-Aided Structure Determination for TiCl4–Capped MgCl2 Nanoplate of Heterogeneous Ziegler–Natta Catalyst

(2019) Gentoku Takasao et al.   ACS Catalysis

47,49Ti solid-state NMR and DFT study of Ziegler-Natta catalyst: Adsorption of TiCl4 molecule onto the surface of MgCl2

(2019) Takahiro Iijima et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Low-Coordinated Titanium(III) Alkyl-Molecular and Surface-Complexes: Detailed Structure from Advanced EPR Spectroscopy

(2018) Florian Allouche et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nitrogen doped heat treated and activated hydrothermal carbon: NEXAFS examination of the carbon surface at different temperatures

(2018) Kenneth G. Latham et al.   CARBON

Tracking the reasons for the peculiarity of Cr/Al 2 O 3 catalyst in ethylene polymerization

(2018) Giorgia A. Martino et al.   JOURNAL OF CATALYSIS

Effect of Ti Speciation on Catalytic Performance of TS-1 in the Hydrogen Peroxide to Propylene Oxide Reaction

(2018) Matteo Signorile et al.   Journal of Physical Chemistry C

MgCl2-Supported Ziegler–Natta Catalysts: a DFT-D “Flexible-Cluster” Approach to Internal Donor Adducts

(2018) Emanuele Breuza et al.   Journal of Physical Chemistry C

Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

(2018) Naeimeh Bahri-Laleh et al.   PROGRESS IN POLYMER SCIENCE

A reaction cell for ambient pressure soft x-ray absorption spectroscopy

(2018) C. Castán-Guerrero et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Genesis of MgCl2 -based Ziegler-Natta Catalysts as Probed with Operando Spectroscopy

(2018) Alessandro Piovano et al.   CHEMPHYSCHEM

Insight into the Synthesis Process of an Industrial Ziegler–Natta Catalyst

(2018) Antoine Klaue et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Tuning the Ti3+ and Al3+ Synergy in an Al2O3/TiClx Catalyst To Modulate the Grade of the Produced Polyethylene

(2017) Alessandro Piovano et al.   ACS Catalysis

High-Throughput Synthesis of Support Materials for Olefin Polymerization Catalyst

(2017) Patchanee Chammingkwan et al.   ACS Combinatorial Science

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Unraveling the Catalytic Synergy between Ti3+and Al3+Sites on a Chlorinated Al2O3: A Tandem Approach to Branched Polyethylene

(2016) Alessandro Piovano et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accelerating the Research Approach to Ziegler–Natta Catalysts

(2016) Vincenzo Busico et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Solid-State NMR Investigations of MgCl2 Catalyst Support

(2016) E. S. (Merijn) Blaakmeer et al.   Journal of Physical Chemistry C

Synergistic, reconstruction and bonding effects during the adsorption of internal electron donors and TiCl 4 on MgCl 2 surface: A periodic-DFT investigation

(2016) Sharankumar Shetty   SURFACE SCIENCE

Surface Investigation and Morphological Analysis of Structurally Disordered MgCl2 and MgCl2/TiCl4 Ziegler–Natta Catalysts

(2016) Maddalena D’Amore et al.   ACS Catalysis

Probing the Coordinative Unsaturation and Local Environment of Ti3+ Sites in an Activated High-Yield Ziegler-Natta Catalyst

(2015) Elena Morra et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

XAS and XES Techniques Shed Light on the Dark Side of Ziegler-Natta Catalysts: Active-Site Generation

(2015) Elena Groppo et al.   ChemCatChem

From Multisite Polymerization Catalysis to Sustainable Materials and All-Polyolefin Composites

(2015) Markus Stürzel et al.   CHEMICAL REVIEWS

Molecular catalysis science: Nanoparticle synthesis and instrument development for studies under reaction conditions

(2015) Elad Gross et al.   JOURNAL OF CATALYSIS

In-situobservations of catalytic surface reactions with soft x-rays under working conditions

(2015) Ryo Toyoshima et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Alternation of Pore Architecture of Ziegler-Natta Catalysts through Modification of Magnesium Ethoxide

(2015) Toshiki Funako et al.   Macromolecular Reaction Engineering

Toward a Unified Model Explaining Heterogeneous Ziegler–Natta Catalysis

(2015) Raffaele Credendino et al.   ACS Catalysis

Activation and In Situ Ethylene Polymerization on Silica-Supported Ziegler–Natta Catalysts

(2015) Elena Groppo et al.   ACS Catalysis

Role of pentahedrally coordinated titanium in titanium silicalite-1 in propene epoxidation

(2015) Yi Zuo et al.   RSC Advances

How Strain Affects the Reactivity of Surface Metal Oxide Catalysts

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

Multilateral characterization for industrial Ziegler–Natta catalysts toward elucidation of structure–performance relationship

(2013) Toshiaki Taniike et al.   JOURNAL OF CATALYSIS

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

(2013) Stefan Grimme   JOURNAL OF CHEMICAL PHYSICS

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function

(2013) Michael Roemelt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Thorough Investigation of the Active Titanium Species in TS-1 Zeolite by In Situ UV Resonance Raman Spectroscopy

(2012) Qiang Guo et al.   CHEMISTRY-A EUROPEAN JOURNAL

Coadsorption model for first-principle description of roles of donors in heterogeneous Ziegler–Natta propylene polymerization

(2012) Toshiaki Taniike et al.   JOURNAL OF CATALYSIS

Theoretical Investigation of Active Sites at the Corners of MgCl2 Crystallites in Supported Ziegler–Natta Catalysts

(2012) Andrea Correa et al.   MACROMOLECULES

From solid–vacuum to solid–gas and solid–liquid interfaces: In situ studies of structure and dynamics under relevant conditions

(2012) Carlos Escudero et al.   SURFACE SCIENCE

The potential of spectroscopic methods applied to heterogeneous catalysts for olefinpolymerization

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

Spectroscopic Investigation of Heterogeneous Ziegler-Natta Catalysts: Ti and Mg Chloride Tetrahydrofuranates, Their Interaction Compound, and the Role of the Activator

(2011) Kalaivani Seenivasan et al.   CHEMISTRY-A EUROPEAN JOURNAL

A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler–Natta catalysts – 1: TiCl4 adsorption on MgCl2 crystal surfaces

(2011) Maddalena D’Amore et al.   JOURNAL OF CATALYSIS

Elucidating the Nature and Reactivity of Ti Ions Incorporated in the Framework of AlPO-5 Molecular Sieves. New Evidence from31P HYSCORE Spectroscopy

(2011) Sara Maurelli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Initial Particle Morphology Development in Ziegler-Natta Propylene Polymerization Tracked with Stopped-Flow Technique

(2011) Toshiaki Taniike et al.   MACROMOLECULAR CHEMISTRY AND PHYSICS

Similarities and Differences of the Active Sites in Basic and Advanced MgCl2-Supported Ziegler-Natta Propylene Polymerization Catalysts

(2010) Yuichi Hiraoka et al.   Macromolecular Reaction Engineering

Analysis of silica-supported vanadia by X-ray absorption spectroscopy: Combined theoretical and experimental studies

(2009) M. Cavalleri et al.   JOURNAL OF CATALYSIS

Graphitic carbon nitride materials: variation of structure and morphology and their use as metal-free catalysts

(2008) Arne Thomas et al.   JOURNAL OF MATERIALS CHEMISTRY

Ziegler-Natta catalysts for propylene polymerization: Chemistry of reactions leading to the formation of active centers

(2008) Yury V. Kissin et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Periodic DFT and High-Resolution Magic-Angle-Spinning (HR-MAS)1H NMR Investigation of the Active Surfaces of MgCl2-Supported Ziegler−Natta Catalysts. The MgCl2Matrix

(2008) Vincenzo Busico et al.   Journal of Physical Chemistry C

Kinetic and morphological study of a magnesium ethoxide-based Ziegler-Natta catalyst for propylene polymerization

(2008) Ali Dashti et al.   POLYMER INTERNATIONAL