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Theoretical Study on the Selective 1,2‐Reduction of α,β‐Unsaturated Ketones by Hydrogen Transfer Reaction on MgO(100)

Chemphyschem, 2022-11, Vol.23 (21), p.e202200253-n/a

2022

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Hydrogenated polycyclic aromatic hydrocarbons (HPAHs) as catalysts for hydrogenation reactions in the interstellar medium: a quantum chemical model

Physical chemistry chemical physics : PCCP, 2019-06, Vol.21 (22), p.1212-122

2019

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Theoretical Study of the Water–Gas Shift Reaction on a Au/Hematite Model Catalyst

Topics in catalysis, 2019-09, Vol.62 (12-16), p.908-917

2019

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Phosphate adsorption on goethite and Al-rich goethite

Computational materials science, 2014-04, Vol.85, p.59-66

2014

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Multiscale modelization in a small virus: Mechanism of proton channeling and its role in triggering capsid disassembly

PLoS computational biology, 2018-04, Vol.14 (4), p.e1006082-e1006082

2018

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Density functional studies of small Au clusters adsorbed on α-FeOOH: Structural and electronic properties

Applied surface science, 2016-11, Vol.387, p.894-901

2016

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Theoretical study of SO2 adsorption on goethite (110) surface

Applied surface science, 2014-09, Vol.314, p.558-563

2014

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DFT study of isocyanate chemisorption on Cu(100) Correlation between substrate-adsorbate charge transfer and intermolecular interactions

Surface science, 2011-07, Vol.605 (13-14), p.1202-1208

2011

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Electronic and magnetic properties of Pd-Ni multilayers: Study using density functional theory

Journal of magnetism and magnetic materials, 2009-10, Vol.321 (20), p.3478-3482

2009

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Ethanol adsorption on MgO surface with and without defects from a theoretical point of view

Surface science, 2009-04, Vol.603 (8), p.1093-1098

2009

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Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study

Surface science, 2010-02, Vol.604 (3), p.386-395

2010

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CO2 activation and dissociation on the Fe2O3/Cu(111) inverse catalyst: A dispersion-corrected DFT study

Computational materials science, 2024-01, Vol.233, p.112741, Article 112741

2024

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The adsorption of 1,3-butadiene on Pd/Ni multilayers: The interplay between spin polarization and chemisorption strength

Journal of solid state chemistry, 2010-12, Vol.183 (12), p.3086-3092

2010

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CO interaction with Au atoms adsorbed on terrace, edge and corner sites of the MgO(1 0 0) surface. Electronic structure and vibrational analysis from DFT

Surface science, 2009-05, Vol.603 (9), p.1262-1269

2009

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Adsorption of NO on Au atoms and dimers supported on MgO(1 0 0): DFT studies

Surface science, 2008-05, Vol.602 (9), p.1669-1676

2008

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Chemisorption of isocyanate (NCO) on the Pd(1 0 0) surface at different coverages

Surface science, 2010-02, Vol.604 (3), p.442-450

2010

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CO2 dissociation and hydrogenation on pure and Ni-doped Fe(111). A DFT theoretical approach

Applied surface science, 2023-04, Vol.617, p.156569, Article 156569

2023

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Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal-metal interactions

Applied surface science, 2009-05, Vol.255 (16), p.7380-7384

2009

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Theoretical modeling of photocatalytic active species on illuminated TiO2

Applied surface science, 2007-10, Vol.254 (1), p.32-35

2007

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Interaction of atomic hydrogen with anthracene and polyacene from density functional theory

Chemical physics letters, 2016-03, Vol.648, p.25-30

2016

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Growth and structure of Cu, Ag and Au clusters on α-Fe2O3(0001): A comparative density functional study

Computational materials science, 2020-02, Vol.173, p.109392, Article 109392

2020

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DFT study of NH3 dissociation on Si(111)-7X7. The role of intermolecular interactions

Surface science, 2007-04, Vol.601 (8), p.1870-1875

2007

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Theoretical study of SO 2 adsorption on goethite (1 1 0) surface

Applied surface science, 2014-09, Vol.314, p.558-563

2014

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Silica-supported metallocene for ethylene polymerization

Applied catalysis. A, General, 2002, Vol.228 (1), p.189-202

2002

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A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst

Applied surface science, 2015-10, Vol.353, p.820-828

2015

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Theoretical Study on the Selective 1,2‐Reduction of α,β‐Unsaturated Ketones by Hydrogen Transfer Reaction on MgO(100)

Hydrogenated polycyclic aromatic hydrocarbons (HPAHs) as catalysts for hydrogenation reactions in the interstellar medium: a quantum chemical model

Theoretical Study of the Water–Gas Shift Reaction on a Au/Hematite Model Catalyst

Phosphate adsorption on goethite and Al-rich goethite

Multiscale modelization in a small virus: Mechanism of proton channeling and its role in triggering capsid disassembly

Density functional studies of small Au clusters adsorbed on α-FeOOH: Structural and electronic properties

Theoretical study of SO2 adsorption on goethite (110) surface

DFT study of isocyanate chemisorption on Cu(100) Correlation between substrate-adsorbate charge transfer and intermolecular interactions

Electronic and magnetic properties of Pd-Ni multilayers: Study using density functional theory

Ethanol adsorption on MgO surface with and without defects from a theoretical point of view

Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study

CO2 activation and dissociation on the Fe2O3/Cu(111) inverse catalyst: A dispersion-corrected DFT study

The adsorption of 1,3-butadiene on Pd/Ni multilayers: The interplay between spin polarization and chemisorption strength

CO interaction with Au atoms adsorbed on terrace, edge and corner sites of the MgO(1 0 0) surface. Electronic structure and vibrational analysis from DFT

Adsorption of NO on Au atoms and dimers supported on MgO(1 0 0): DFT studies

Chemisorption of isocyanate (NCO) on the Pd(1 0 0) surface at different coverages

CO2 dissociation and hydrogenation on pure and Ni-doped Fe(111). A DFT theoretical approach

Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal-metal interactions

Theoretical modeling of photocatalytic active species on illuminated TiO2

Interaction of atomic hydrogen with anthracene and polyacene from density functional theory

Growth and structure of Cu, Ag and Au clusters on α-Fe2O3(0001): A comparative density functional study

DFT study of NH3 dissociation on Si(111)-7X7. The role of intermolecular interactions

Theoretical study of SO 2 adsorption on goethite (1 1 0) surface

Silica-supported metallocene for ethylene polymerization

A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst

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