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Use of DFT to achieve a rational understanding of acid–basic properties of γ-alumina surfaces

Journal of catalysis, 2004-08, Vol.226 (1), p.54-68

2004

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Periodic trends in the selective hydrogenation of styrene over silica supported metal catalysts

Journal of catalysis, 2013-11, Vol.307, p.352-361

2013

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Effects of morphology on surface hydroxyl concentration: a DFT comparison of anatase-TiO2 and γ-alumina catalytic supports

Journal of catalysis, 2004-02, Vol.222 (1), p.152-166

2004

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Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study

Journal of catalysis, 2002-10, Vol.211 (1), p.1-5

2002

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Adsorption of Unsaturated Hydrocarbons on Pd(111) and Pt(111): A DFT Study

The journal of physical chemistry. B, 2003-11, Vol.107 (44), p.12287-12295

2003

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A density functional theory comparison of anatase (TiO2)- and γ-Al2O3-supported MoS2 catalysts

Journal of catalysis, 2005-05, Vol.232 (1), p.161-178

2005

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Edge wetting effects of γ-Al2O3 and anatase-TiO2 supports by MoS2 and CoMoS active phases : A DFT study

Journal of catalysis, 2007-03, Vol.246 (2), p.325-343

2007

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Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study

Journal of catalysis, 2000-02, Vol.190 (1), p.128-143

2000

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Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites

Journal of catalysis, 2000-01, Vol.189 (1), p.129-146

2000

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Morphology and Surface Properties of Boehmite (γ-AlOOH): A Density Functional Theory Study

Journal of catalysis, 2001-07, Vol.201 (2), p.236-246

2001

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Comment on "Electronic properties and charge transfer phenomena in Pt nanoparticles on γ-Al2O3: size, shape, support, and adsorbate effects" by F. Behafarid et al., Phys. Chem. Chem. Phys., 2012, 14, 11766-11779

Physical chemistry chemical physics : PCCP, 2012-12, Vol.14 (48), p.16773-16774

2012

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Density Functional Theory in Surface Science and Heterogeneous Catalysis

MRS bulletin, 2006-09, Vol.31 (9), p.669-674

2006

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Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study

The journal of physical chemistry. B, 2000-05, Vol.104 (19), p.4593-4607

2000

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Hydrodesulfurization and hydrodemetallization of different origin vacuum residues: Characterization and reactivity

Fuel (Guildford), 2012-08, Vol.98, p.218-228

2012

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NCI: looking at solute/solvent interactions

Electronic Structure, 2021-09, Vol.3 (3), p.34006

2021

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Effects of PH2O, PH2S, PH2 on the surface properties of anatase-TiO2 and γ-Al2O3: a DFT study

Journal of catalysis, 2004-09, Vol.226 (2), p.260-272

2004

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A Density Functional Theory Study of Molecular and Dissociative Adsorption of H2 on Active Sites in Mordenite

The journal of physical chemistry. B, 2005-12, Vol.109 (47), p.22491-22501

2005

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A Density Functional Theory Study of Molecular and Dissociative Adsorption of H 2 on Active Sites in Mordenite

The journal of physical chemistry. B, 2005-12, Vol.109 (47), p.22491-22501

2005

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Periodic trends in hydrodesulfurization: in support of the Sabatier principle

Applied catalysis. A, General, 2002-03, Vol.227 (1), p.83-96

2002

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Compensation effect and volcano curve in toluene hydrogenation catalyzed by transition metal sulfides

Dalton transactions : an international journal of inorganic chemistry, 2010-01, Vol.39 (36), p.8420-8422

2010

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Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption

The journal of physical chemistry. B, 2004-09, Vol.108 (36), p.13656-13666

2004

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DFT makes the morphologies of anatase-TiO2 nanoparticles visible to IR spectroscopy

Journal of catalysis, 2005-12, Vol.236 (2), p.245-250

2005

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Structure of Active Sites in Pd-Exchanged Mordenite: A Density Functional Investigation

Journal of physical chemistry. C, 2007-05, Vol.111 (17), p.6454-6464

2007

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Ab initio density functional studies of transition-metal sulphides: II. Electronic structure

Journal of physics. Condensed matter, 1997-12, Vol.9 (50), p.11107-11140

1997

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Modeling residue hydrotreating

Chemical engineering science, 2010, Vol.65 (1), p.322-329

2010

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Use of DFT to achieve a rational understanding of acid–basic properties of γ-alumina surfaces

Periodic trends in the selective hydrogenation of styrene over silica supported metal catalysts

Effects of morphology on surface hydroxyl concentration: a DFT comparison of anatase-TiO2 and γ-alumina catalytic supports

Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study

Adsorption of Unsaturated Hydrocarbons on Pd(111) and Pt(111): A DFT Study

A density functional theory comparison of anatase (TiO2)- and γ-Al2O3-supported MoS2 catalysts

Edge wetting effects of γ-Al2O3 and anatase-TiO2 supports by MoS2 and CoMoS active phases : A DFT study

Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study

Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites

Morphology and Surface Properties of Boehmite (γ-AlOOH): A Density Functional Theory Study

Comment on "Electronic properties and charge transfer phenomena in Pt nanoparticles on γ-Al2O3: size, shape, support, and adsorbate effects" by F. Behafarid et al., Phys. Chem. Chem. Phys., 2012, 14, 11766-11779

Density Functional Theory in Surface Science and Heterogeneous Catalysis

Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study

Hydrodesulfurization and hydrodemetallization of different origin vacuum residues: Characterization and reactivity

NCI: looking at solute/solvent interactions

Effects of PH2O, PH2S, PH2 on the surface properties of anatase-TiO2 and γ-Al2O3: a DFT study

A Density Functional Theory Study of Molecular and Dissociative Adsorption of H2 on Active Sites in Mordenite

A Density Functional Theory Study of Molecular and Dissociative Adsorption of H 2 on Active Sites in Mordenite

Periodic trends in hydrodesulfurization: in support of the Sabatier principle

Compensation effect and volcano curve in toluene hydrogenation catalyzed by transition metal sulfides

Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption

DFT makes the morphologies of anatase-TiO2 nanoparticles visible to IR spectroscopy

Structure of Active Sites in Pd-Exchanged Mordenite: A Density Functional Investigation

Ab initio density functional studies of transition-metal sulphides: II. Electronic structure

Modeling residue hydrotreating

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