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Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water

Nature communications, 2019-07, Vol.10 (1), p.3139-8, Article 3139

2019

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Anionic or Cationic S‑Doping in Bulk Anatase TiO2: Insights on Optical Absorption from First Principles Calculations

Journal of physical chemistry. C, 2013-05, Vol.117 (17), p.8892-8902

2013

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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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Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations

Journal of physical chemistry. C, 2011-10, Vol.115 (39), p.19394-19404

2011

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Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale

Journal of power sources, 2016-02, Vol.304, p.207-233

2016

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Titania-Supported Catalysts for Levulinic Acid Hydrogenation: Influence of Support and its Impact on γ-Valerolactone Yield

ChemSusChem, 2015-05, Vol.8 (9), p.1538-1547

2015

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Titania-Supported Catalysts for Levulinic Acid Hydrogenation: Influence of Support and its Impact on [gamma]-Valerolactone Yield

ChemSusChem, 2015-05, Vol.8 (9), p.1538

2015

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Platinum Nanoclusters Stabilized on γ-Alumina by Chlorine Used As a Capping Surface Ligand: A Density Functional Theory Study

ACS catalysis, 2012-07, Vol.2 (7), p.1346-1357

2012

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Structural Characterization of the EtOH–TiCl4–MgCl2 Ziegler–Natta Precatalyst

Journal of physical chemistry. C, 2016-08, Vol.120 (32), p.18075-18087

2016

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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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Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces: A Structural and Vibrational Comparison from First Principles

The journal of physical chemistry. B, 2004-05, Vol.108 (18), p.5653-5665

2004

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Influence of Sn additives on the selectivity of hydrogenation of α- β-unsaturated aldehydes with Pt catalysts: a density functional study of molecular adsorption

Journal of catalysis, 2003-11, Vol.220 (1), p.115-126

2003

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A Density Functional Study of Adsorption Structures of Unsaturated Aldehydes on Pt(111): A Key Factor for Hydrogenation Selectivity

Journal of catalysis, 2002-10, Vol.211 (2), p.398-406

2002

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Images of Adsorbates with the Scanning Tunneling Microscope: Theoretical Approaches to the Contrast Mechanism

Chemical reviews, 1997-06, Vol.97 (4), p.1097-1116

Sautet, Philippe

1997

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Understanding the HIV-1 Protease Reactivity with DFT: What Do We Gain from Recent Functionals?

The journal of physical chemistry. B, 2011-07, Vol.115 (26), p.8545-8558

2011

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Antibiotic-loaded tantalum may serve as an antimicrobial delivery agent

The bone & joint journal, 2019-07, Vol.101-B (7), p.848-851

2019

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Intermediates in the hydrogenation of benzene to cyclohexene on Pt(1 1 1) and Pd(1 1 1): A comparison from DFT calculations

Surface science, 2006-03, Vol.600 (6), p.1339-1350

2006

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A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni3Pd alloy

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (48), p.11546-11556

2009

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Trends in the Chemisorption of Aromatic Molecules on a Pt(111) Surface: Benzene, Naphthalene, and Anthracene from First Principles Calculations

The journal of physical chemistry. B, 2004-08, Vol.108 (32), p.12084-12091

2004

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Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations

Journal of catalysis, 2010-09, Vol.275 (1), p.129-139

2010

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Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of CO on Pd (111)

Surface science, 1999-04, Vol.425 (1), p.68-80

1999

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Density-Functional Study of the Adsorption and Vibration Spectra of Benzene Molecules on Pt(111)

The journal of physical chemistry. B, 2003-04, Vol.107 (13), p.2995-3002

2003

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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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Competitive CC and CO Adsorption of α-β-Unsaturated Aldehydes on Pt and Pd Surfaces in Relation with the Selectivity of Hydrogenation Reactions: A Theoretical Approach

Journal of catalysis, 1995-04, Vol.152 (2), p.217-236

1995

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Is anatomic acetabular orientation related to pelvic morphology? CT analysis of 150 healthy pelvises

Orthopaedics & traumatology, surgery & research, 2018-05, Vol.104 (3), p.347-351

2018

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Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water

Anionic or Cationic S‑Doping in Bulk Anatase TiO2: Insights on Optical Absorption from First Principles Calculations

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

Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations

Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale

Titania-Supported Catalysts for Levulinic Acid Hydrogenation: Influence of Support and its Impact on γ-Valerolactone Yield

Titania-Supported Catalysts for Levulinic Acid Hydrogenation: Influence of Support and its Impact on [gamma]-Valerolactone Yield

Platinum Nanoclusters Stabilized on γ-Alumina by Chlorine Used As a Capping Surface Ligand: A Density Functional Theory Study

Structural Characterization of the EtOH–TiCl4–MgCl2 Ziegler–Natta Precatalyst

Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study

Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces: A Structural and Vibrational Comparison from First Principles

Influence of Sn additives on the selectivity of hydrogenation of α- β-unsaturated aldehydes with Pt catalysts: a density functional study of molecular adsorption

A Density Functional Study of Adsorption Structures of Unsaturated Aldehydes on Pt(111): A Key Factor for Hydrogenation Selectivity

Images of Adsorbates with the Scanning Tunneling Microscope: Theoretical Approaches to the Contrast Mechanism

Understanding the HIV-1 Protease Reactivity with DFT: What Do We Gain from Recent Functionals?

Antibiotic-loaded tantalum may serve as an antimicrobial delivery agent

Intermediates in the hydrogenation of benzene to cyclohexene on Pt(1 1 1) and Pd(1 1 1): A comparison from DFT calculations

A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni3Pd alloy

Trends in the Chemisorption of Aromatic Molecules on a Pt(111) Surface: Benzene, Naphthalene, and Anthracene from First Principles Calculations

Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations

Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of CO on Pd (111)

Density-Functional Study of the Adsorption and Vibration Spectra of Benzene Molecules on Pt(111)

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

Competitive CC and CO Adsorption of α-β-Unsaturated Aldehydes on Pt and Pd Surfaces in Relation with the Selectivity of Hydrogenation Reactions: A Theoretical Approach

Is anatomic acetabular orientation related to pelvic morphology? CT analysis of 150 healthy pelvises

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