Amorphous SiO2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures

Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities

(2016) Christophe Copéret et al.   CHEMICAL REVIEWS

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

Molecular Metal Catalysts on Supports: Organometallic Chemistry Meets Surface Science

(2014) Pedro Serna et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2014) Christopher S. Ewing et al.   LANGMUIR

Silica-surface reorganization during organotin grafting evidenced by 119Sn DNP SENS: a tandem reaction of gem-silanols and strained siloxane bridges

(2014) Matthew P. Conley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Olefin Metathesis by Supported Metal Oxide Catalysts

(2014) Soe Lwin et al.   ACS Catalysis

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

(2013) Albert Rimola et al.   CHEMICAL REVIEWS

Silica-supported single-site catalysts: to be or not to be? A conjecture on silica surfaces

(2011) David Gajan et al.   NEW JOURNAL OF CHEMISTRY

Molecular nature of support effects in single-site heterogeneous catalysts: silica vs. alumina

(2011) Fernando Rascón et al.   Chemical Science

Probing the surfaces of heterogeneous catalysts by in situ IR spectroscopy

(2010) Carlo Lamberti et al.   CHEMICAL SOCIETY REVIEWS

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

Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation

(2010) Xavier Rozanska et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pseudo-Bridging Silanols as Versatile Brønsted Acid Sites of Amorphous Aluminosilicate Surfaces

(2009) Céline Chizallet et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

C−H Bond Activation and Organometallic Intermediates on Isolated Metal Centers on Oxide Surfaces

(2009) Christophe Coperet   CHEMICAL REVIEWS

Catalysis and Surface Organometallic Chemistry: A View from Theory and Simulations

(2009) Philippe Sautet et al.   CHEMICAL REVIEWS

H-Bond Features of Fully Hydroxylated Surfaces of Crystalline Silica Polymorphs: A Periodic B3LYP Study

(2009) Federico Musso et al.   Journal of Physical Chemistry C

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations

(2008) P. Ugliengo et al.   ADVANCED MATERIALS

Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model

(2008) Frederik Tielens et al.   CHEMISTRY OF MATERIALS

Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions

(2008) T. S. Mahadevan et al.   Journal of Physical Chemistry C