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STAFF-INDUSTRY COLLABORATIVE REPORT Vapor-Phase Production of Colloidal Silica
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March 1959 |
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Hydrogen bond length and proton NMR chemical shifts in proteins
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September 1983 |
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Natural Abundance 17 O DNP Two-Dimensional and Surface-Enhanced NMR Spectroscopy
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June 2015 |
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Brønsted acid sites based on penta-coordinated aluminum species
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December 2016 |
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Molecular Understanding of the Formation of Surface Zirconium Hydrides upon Thermal Treatment under Hydrogen of [(⋮SiO)Zr(CH 2 t Bu) 3 ] by Using Advanced Solid-State NMR Techniques
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October 2004 |
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Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids
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October 2017 |
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Acidity of Amorphous Silica–Alumina: From Coordination Promotion of Lewis Sites to Proton Transfer
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January 2010 |
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Pyridine and ammonia as probes for FTIR analysis of solid acid catalysts
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January 1996 |
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Mixed alcohol dehydration over Brønsted and Lewis acidic catalysts
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January 2016 |
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Characterization of molybdenum monomeric oxide species supported on hydroxylated silica: a DFT study
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January 2014 |
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Characterization of amorphous silica based catalysts using DFT computational methods
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September 2020 |
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Surface Acidity Characterization of Metal-Doped Amorphous Silicates via Py-FTIR and 15 N NMR Simulations
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June 2020 |
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Amorphous SiO 2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures
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January 2016 |
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In situ FTIR spectra of pyridine adsorbed on SiO2–Al2O3, TiO2, ZrO2 and CeO2: general considerations for the identification of acid sites on surfaces of finely divided metal oxides
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October 2001 |
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Structure of Isolated Molybdenum(VI) and Molybdenum(IV) Oxide Species on Silica: Periodic and Cluster DFT Studies
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February 2012 |
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Heats of Adsorption of Ammonia and Correlation of Activity and Acidity in Heterogeneous Catalysis
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July 2005 |
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Renaissance of Stöber method for synthesis of colloidal particles: New developments and opportunities
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February 2021 |
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Pseudo-Bridging Silanols as Versatile Brønsted Acid Sites of Amorphous Aluminosilicate Surfaces
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January 2009 |
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The surface chemistry of amorphous silica. Zhuravlev model
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November 2000 |
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Study of the Acidic Sites and Their Modifications in Mesoporous Silica Synthesized in Acidic Medium under Quiescent Conditions
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July 2003 |
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
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Interrogating the Lewis Acidity of Metal Sites in Beta Zeolites with 15 N Pyridine Adsorption Coupled with MAS NMR Spectroscopy
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December 2016 |
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Characterization of Ordered Mesoporous Gallium MCM-41 Synthesized at Room Temperature
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June 2000 |
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Isolated catalyst sites on amorphous supports: A systematic algorithm for understanding heterogeneities in structure and reactivity
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May 2013 |
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How Strain Affects the Reactivity of Surface Metal Oxide Catalysts
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November 2013 |
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Molecular hydrophobicity at a macroscopically hydrophilic surface
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January 2019 |
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The Nature of the Acidic Sites on a Silica-Alumina. Characterization by Infrared Spectroscopic Studies of Trimethylamine and Pyridine Chemisorption 1
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November 1964 |
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The ReaxFF reactive force-field: development, applications and future directions
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March 2016 |
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Nature of WO x Sites on SiO 2 and Their Molecular Structure–Reactivity/Selectivity Relationships for Propylene Metathesis
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April 2016 |
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Impact of Support Interactions for Single-Atom Molybdenum Catalysts on Amorphous Silica
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November 2016 |
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Calorimetric and IR spectroscopic study of the interaction of NH3 with variously prepared defective silicalites
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August 2002 |
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Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model
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May 2008 |
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Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations
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December 2008 |
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Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm
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January 2019 |
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Model for the Water−Amorphous Silica Interface: The Undissociated Surface
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September 2007 |
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Application of the ONIOM (QM/QM) method in the study of molybdena–silica system active in olefin metathesis
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January 2007 |
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Determination of Integrated Molar Extinction Coefficients for Infrared Absorption Bands of Pyridine Adsorbed on Solid Acid Catalysts
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June 1993 |
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ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
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February 2008 |
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
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Synthesis and characterization of Zirconium incorporated ultra large pore mesoporous silicate, Zr–KIT-6
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February 2013 |
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Direct incorporation of tungsten into ultra-large-pore three-dimensional mesoporous silicate framework: W-KIT-6
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January 2012 |
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Niobium incorporated mesoporous silicate, Nb-KIT-6: Synthesis and characterization
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May 2014 |
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High-resolution solid-state NMR studies of sulfate-promoted zirconia in relation to n-pentane isomerization
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July 1995 |
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Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst
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December 2020 |
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
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Isopropanol Dehydration on Amorphous Silica–Alumina: Synergy of Brønsted and Lewis Acidities at Pseudo‐Bridging Silanols
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December 2016 |
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Genesis of Strong Brønsted Acid Sites in WZr-KIT-6 Catalysts and Enhancement of Ethanol Dehydration Activity
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April 2018 |
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Predicted Properties of Active Catalyst Sites on Amorphous Silica: Impact of Silica Preoptimization Protocol
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August 2021 |
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Model silica pores with controllable surface chemistry for molecular dynamics simulatinos
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January 2005 |
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Direct assessment of the acidity of individual surface hydroxyls
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April 2021 |
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Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis
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October 2021 |
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Discerning γ-Alumina Surface Sites with Nitrogen-15 Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy of Adsorbed Pyridine
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April 2018 |
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Characterization of tungsten monomeric oxide species supported on hydroxylated silica; a DFT study
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January 2016 |
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Testing a Two-State Model of Nanoconfined Liquids: Conformational Equilibrium of Ethylene Glycol in Amorphous Silica Pores
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December 2006 |
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Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates
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September 2017 |
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Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
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Force fields for silicas and aluminophosphates based on ab initio calculations
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April 1990 |
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ReaxFF: A Reactive Force Field for Hydrocarbons
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October 2001 |
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Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression
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January 2020 |
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Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites
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February 2012 |
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Synthesis and Dehydration Activity of Novel Lewis Acidic Ordered Mesoporous Silicate: Zr-KIT-6
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September 2013 |
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Enhanced Olefin Metathesis Performance of Tungsten and Niobium Incorporated Bimetallic Silicates: Evidence of Synergistic Effects
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April 2020 |
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New optimization scheme to obtain interaction potentials for oxide glasses
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May 2018 |
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
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Supported and inserted monomeric niobium oxide species on/in silica: a molecular picture
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January 2015 |
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Comparison between the surface acidity of solid catalysts determined by TPD and FTIR analysis of pre-adsorbed pyridine
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October 1999 |
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Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation
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April 2014 |
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Brønsted acidity of amorphous silica–alumina: The molecular rules of proton transfer
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December 2011 |
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Olefin Metathesis by Supported Metal Oxide Catalysts
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June 2014 |
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Single atom catalysts on amorphous supports: A quenched disorder perspective
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March 2015 |
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Computational Multinuclear NMR Characterization of Metal-Doped Amorphous Silica Catalysts
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October 2018 |
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Increasing Selective CO 2 Adsorption on Amine-Grafted SBA-15 by Increasing Silanol Density
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October 2011 |
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Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies
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April 2013 |
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Aluminum doped mesoporous silica SBA-15 for the removal of remazol yellow dye from water
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December 2016 |
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Synthesis of Silica Nanoparticles by Sol-Gel: Size-Dependent Properties, Surface Modification, and Applications in Silica-Polymer Nanocomposites—A Review
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January 2012 |
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Correlation of Active Site Precursors and Olefin Metathesis Activity in W-Incorporated Silicates
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September 2018 |
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An infrared study of pyridine adsorbed on acidic solids. Characterization of surface acidity
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October 1963 |
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Metal-Incorporated Mesoporous Silicates: Tunable Catalytic Properties and Applications
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January 2018 |
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Proton distribution in Sc-doped BaZrO 3 : a solid state NMR and first principle calculations analysis
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January 2018 |