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Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations

Beilstein journal of organic chemistry, 2024, Vol.20 (1), p.92-100

2024

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Understanding the mechanism of transition metal-free anti addition to alkynes: the selenoboration case

Catalysis science & technology, 2018, Vol.8 (14), p.3617-3628

2018

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Bringing Selectivity in H/D Exchange Reactions Catalyzed by Metal Nanoparticles through Modulation of the Metal and the Ligand Shell

Inorganic chemistry, 2023-03, Vol.62 (11), p.4570-4580

2023

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Selectivity Control for the Catalytic 1,3-Butadiene Hydrogenation on Pt(111) and Pd(111) Surfaces: Radical versus Closed-Shell Intermediates

The journal of physical chemistry. B, 2005-07, Vol.109 (29), p.14175-14182

2005

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Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces

Journal of physical chemistry. C, 2024-02, Vol.128 (7), p.2844-2855

2024

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Peptide Hydrolysis by Metal (Oxa)cyclen Complexes: Revisiting the Mechanism and Assessing Ligand Effects

Inorganic chemistry, 2021-01, Vol.60 (2), p.807-815

2021

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Reductive Hydrogenation of Sulfido-Bridged Tantalum Alkyl Complexes: A Mechanistic Insight

Inorganic chemistry, 2023-07, Vol.62 (26), p.10100-10109

2023

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Ab Initio Cluster Model Calculations on the Chemisorption of CO2 and SO2 Probe Molecules on MgO and CaO (100) Surfaces. A Theoretical Measure of Oxide Basicity

Journal of the American Chemical Society, 1994-11, Vol.116 (22), p.10152-10158

1994

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Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction

Angewandte Chemie (International ed.), 2014-10, Vol.53 (42), p.11270-11274

International ed. in English, 2014

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Pt(100)-Catalyzed Ammonia Oxidation Studied by DFT: Mechanism and Microkinetics

Journal of physical chemistry. C, 2008-09, Vol.112 (35), p.13554-13562

2008

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NN Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity

Inorganic chemistry, 2022-01, Vol.61 (1), p.474-485

2022

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Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ‑Keggin Polyoxotungstate

ACS catalysis, 2017-12, Vol.7 (12), p.8514-8523

2017

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Regioselectivity Control in Pd-Catalyzed Telomerization of Isoprene Enabled by Solvent and Ligand Selection

ACS catalysis, 2020-10, Vol.10 (19), p.11458-11465

2020

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Structural and Spectroelectrochemical Study of Carbonate and Bicarbonate Adsorbed on Pt(111) and Pd/Pt(111) Electrodes

The journal of physical chemistry. B, 2004-11, Vol.108 (46), p.17928-17939

2004

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A Bridging bis-Allyl Titanium Complex: Mechanistic Insights into the Electronic Structure and Reactivity

Inorganic chemistry, 2019-09, Vol.58 (18), p.12157-12166

2019

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Ab Initio Cluster Model Study of the Chemisorption of CO on Low-Index Platinum Surfaces

The journal of physical chemistry. B, 1999-06, Vol.103 (25), p.5246-5255

1999

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On the effectiveness of partial oxidation of propylene by gold: A density functional theory study

Journal of molecular catalysis. A, Chemical, 2009-07, Vol.306 (1-2), p.6-10

2009

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New Insights into the Structure of the C‑Terminated β‑Mo2C (001) Surface from First-Principles Calculations

Journal of physical chemistry. C, 2014-08, Vol.118 (33), p.19224-19231

2014

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Mechanism of ammonia oxidation over PGM (Pt, Pd, Rh) wires by temporal analysis of products and density functional theory

Journal of catalysis, 2009-01, Vol.261 (2), p.217-223

2009

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Theoretical Study of the Interaction of CO on TiC(001) and Au Nanoparticles Supported on TiC(001): Probing the Nature of the Au/TiC Interface

Journal of physical chemistry. C, 2011-11, Vol.115 (45), p.22495-22504

2011

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When reconstruction comes around: Ni, Cu, and Au adatoms on δ-MoC(001)

Surface science, 2014-06, Vol.624, p.32-36

2014

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Theoretical Simulation of Temperature Programmed Desorption of Molecular Oxygen on Isolated Au Nanoparticles from Density Functional Calculations and Microkinetics Models

Journal of physical chemistry. C, 2010-03, Vol.114 (11), p.5101-5106

2010

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Variability in screening prevention activities in primary care in Spain: a multilevel analysis

BMC public health, 2015-05, Vol.15 (1), p.473, Article 473

2015

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Site preference of CO chemisorbed on Pt(1 1 1) from density functional calculations

Surface science, 2003-04, Vol.530 (1), p.71-87

2003

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Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2- cis/trans-butenes on the Pt(1 1 1) and Pd(1 1 1) surfaces

Surface science, 2004-01, Vol.549 (2), p.121-133

2004

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Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations

Understanding the mechanism of transition metal-free anti addition to alkynes: the selenoboration case

Bringing Selectivity in H/D Exchange Reactions Catalyzed by Metal Nanoparticles through Modulation of the Metal and the Ligand Shell

Selectivity Control for the Catalytic 1,3-Butadiene Hydrogenation on Pt(111) and Pd(111) Surfaces: Radical versus Closed-Shell Intermediates

Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces

Peptide Hydrolysis by Metal (Oxa)cyclen Complexes: Revisiting the Mechanism and Assessing Ligand Effects

Reductive Hydrogenation of Sulfido-Bridged Tantalum Alkyl Complexes: A Mechanistic Insight

Ab Initio Cluster Model Calculations on the Chemisorption of CO2 and SO2 Probe Molecules on MgO and CaO (100) Surfaces. A Theoretical Measure of Oxide Basicity

Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction

Pt(100)-Catalyzed Ammonia Oxidation Studied by DFT: Mechanism and Microkinetics

NN Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity

Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ‑Keggin Polyoxotungstate

Regioselectivity Control in Pd-Catalyzed Telomerization of Isoprene Enabled by Solvent and Ligand Selection

Structural and Spectroelectrochemical Study of Carbonate and Bicarbonate Adsorbed on Pt(111) and Pd/Pt(111) Electrodes

A Bridging bis-Allyl Titanium Complex: Mechanistic Insights into the Electronic Structure and Reactivity

Ab Initio Cluster Model Study of the Chemisorption of CO on Low-Index Platinum Surfaces

On the effectiveness of partial oxidation of propylene by gold: A density functional theory study

New Insights into the Structure of the C‑Terminated β‑Mo2C (001) Surface from First-Principles Calculations

Mechanism of ammonia oxidation over PGM (Pt, Pd, Rh) wires by temporal analysis of products and density functional theory

Theoretical Study of the Interaction of CO on TiC(001) and Au Nanoparticles Supported on TiC(001): Probing the Nature of the Au/TiC Interface

When reconstruction comes around: Ni, Cu, and Au adatoms on δ-MoC(001)

Theoretical Simulation of Temperature Programmed Desorption of Molecular Oxygen on Isolated Au Nanoparticles from Density Functional Calculations and Microkinetics Models

Variability in screening prevention activities in primary care in Spain: a multilevel analysis

Site preference of CO chemisorbed on Pt(1 1 1) from density functional calculations

Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2- cis/trans-butenes on the Pt(1 1 1) and Pd(1 1 1) surfaces

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