Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT

Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT

(2021) Maddalena D’Amore et al.   Journal of Physical Chemistry C

Spectroscopic Signature and Structure of the Active Sites in Ziegler–Natta Polymerization Catalysts Revealed by Electron Paramagnetic Resonance

(2021) Anton Ashuiev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Flexible ligands in heterogeneous catalysts for olefin polymerization: Insights from spectroscopy

(2021) Alessandro Piovano et al.   COORDINATION CHEMISTRY REVIEWS

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

The CRYSTAL code, 1976–2020 and beyond, a long story

(2020) Roberto Dovesi et al.   JOURNAL OF CHEMICAL PHYSICS

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

Structure-performance relationship of Mg(OEt)2-based Ziegler-Natta catalysts

(2020) Toru Wada et al.   JOURNAL OF CATALYSIS

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

Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis

(2019) Simone Salustro et al.   CARBON

Characterization and Modeling of Reversible CO2 Capture from Wet Streams by a MgO/Zeolite Y Nanocomposite

(2019) Matteo Signorile et al.   Journal of Physical Chemistry C

Spectroscopic Evidences for TiCl4/Donor Complexes on the Surface of MgCl2-Supported Ziegler–Natta Catalysts

(2018) Alessandro Piovano 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

Quantum-mechanical condensed matter simulations with CRYSTAL

(2018) Roberto Dovesi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Binding of Nucleic Acid Components to the Serpentinite-Hosted Hydrothermal Mineral Brucite

(2018) Teresa Fornaro et al.   ASTROBIOLOGY

MgCl2 -supported Ziegler-Natta catalysts: A DFT-D ‘flexible-cluster’ approach. TiCl4 and probe donor adducts

(2018) Emanuele Breuza et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate experimental and theoretical enthalpies of association of TiCl4 with typical Lewis bases used in heterogeneous Ziegler–Natta catalysis

(2017) R. Credendino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Demystifying Ziegler–Natta Catalysts: The Origin of Stereoselectivity

(2017) Antonio Vittoria et al.   ACS Catalysis

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

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

Polyethers as potential electron donors for Ziegler–Natta ethylene polymerization catalysts

(2015) Sami Pirinen et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Towards the design of new electron donors for Ziegler–Natta catalyzed propylene polymerization using QSPR modeling

(2015) Manussada Ratanasak et al.   POLYMER

Toward a Unified Model Explaining Heterogeneous Ziegler–Natta Catalysis

(2015) Raffaele Credendino et al.   ACS Catalysis

Periodic Hybrid DFT Approach (Including Dispersion) to MgCl2-Supported Ziegler–Natta Catalysts. 2. Model Electron Donor Adsorption on MgCl2 Crystal Surfaces

(2013) Fabio Capone et al.   Journal of Physical Chemistry C

How Well Can DFT Reproduce Key Interactions in Ziegler-Natta Systems?

(2013) Andrea Correa et al.   MACROMOLECULAR CHEMISTRY AND PHYSICS

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

(2012) Toshiaki Taniike et al.   JOURNAL OF CATALYSIS

Investigating Alkoxysilane Coverage and Dynamics on the (104) and (110) Surfaces of MgCl2-Supported Ziegler–Natta Catalysts

(2012) Raffaele Credendino et al.   Journal of Physical Chemistry C

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

(2012) Andrea Correa et al.   MACROMOLECULES

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

Thermodynamics of Formation of Uncovered and Dimethyl Ether-Covered MgCl2 Crystallites. Consequences in the Structure of Ziegler–Natta Heterogeneous Catalysts

(2011) Raffaele Credendino et al.   Journal of Physical Chemistry C

Moving up and down the Titanium Oxidation State in Ziegler−Natta Catalysis

(2011) Naeimeh Bahri-Laleh et al.   MACROMOLECULES

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

Adsorption Species of Ethyl Benzoate in MgCl2-Supported Ziegler−Natta Catalysts. A Density Functional Theory Study

(2009) Denis V. Stukalov et al.   Journal of Physical Chemistry C

DRIFTS study of the interaction of the AlEt3 cocatalyst with the internal donor ethyl benzoate in supported Ziegler–Natta catalysts

(2008) A.G. Potapov et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Reductive Formation of Isospecific Ti Dinuclear Species on a MgCl2(110) Surface in Heterogeneous Ziegler-Natta Catalysts

(2008) Toshiaki Taniike et al.   MACROMOLECULAR RAPID COMMUNICATIONS