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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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Significance of single-electron energies for the description of CO on Pt(111)

Physical review. B, Condensed matter, 2003-08, Vol.68 (7), Article 073401

2003

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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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Economic evaluation of porous metal cones in total knee arthroplasty

Annales pharmaceutiques françaises, 2022-01, Vol.80 (1), p.81-88

2022

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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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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 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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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

Significance of single-electron energies for the description of CO on Pt(111)

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

Economic evaluation of porous metal cones in total knee arthroplasty

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)

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

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