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DFT-ONIOM study of ammonia activation by MM'APO-5 (M,M' = Ti, Zr, Co) bimetallic molecular sieves. The influence of the neighboring metal from a theoretical point of view

Computational and theoretical chemistry, 2024-02, Vol.1232, p.114444, Article 114444

2024

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Discovering the root of the stability of hexagonal WO3 surfaces from a periodic DFT perspective

Applied surface science, 2020-03, Vol.506, p.144719, Article 144719

2020

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Theoretical insight into the rearrangement of sulfur atoms on the Ni- and Cu-doped MoS2 S-edge induced by hydrogen adsorption under HDS reaction conditions

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (15), p.12188-12198

2024

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Conversion of methanol to dimethyl ether over silicoaluminophosphates: Isolated acid sites and the influence of silicon islands. A DFT-ONIOM study

Microporous and mesoporous materials, 2020-01, Vol.292, p.109732, Article 109732

2020

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DFT+U study of the electronic structure changes of WO3 monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption

Surface science, 2021-12, Vol.714, p.121907, Article 121907

2021

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DFT thermodynamic study of the adsorption of CO2 and H2O on W3Ox/M(111) (x = 6 or 9 and M = Cu, Ag or Au). Insight for the water-gas shift reaction

Applied surface science, 2020-11, Vol.531, p.147337, Article 147337

2020

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Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni2P under Hydrodesulfurization Reaction Conditions: A DFT Study

Journal of physical chemistry. C, 2022-08, Vol.126 (33), p.14187-14200

2022

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ONIOM study of Ga/SAPO-11 catalyst: Species formation and reactivity

Journal of molecular catalysis. A, Chemical, 2007-06, Vol.271 (1), p.185-191

2007

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Effect of cavity size on the adsorption of small molecules on two isoreticular cobalt-based MOF: An ONIOM approach

Computational and theoretical chemistry, 2019-05, Vol.1156, p.1-10

2019

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Performance of Density Functional Methods. Some Difficult Cases for Small Systems Containing Cu, Ag, or Au

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (12), p.2619-2628

2013

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Stereochemical Stability of Planar-Chiral Benzazepine Tricyclics: Inversion Energies of P- and S-Alkene Ligands

Journal of organic chemistry, 2023-12, Vol.88 (23), p.16144-16154

2023

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Theoretical insight into the rearrangement of sulfur atoms on the Ni- and Cu-doped MoS S-edge induced by hydrogen adsorption under HDS reaction conditions

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (15), p.12188-12198

2024

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Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight

Computational materials science, 2021-09, Vol.197, p.110612, Article 110612

2021

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NO and NO2 adsorption on subsurface doped MgO (100) and BaO (100) surfaces. A density functional study

Applied surface science, 2017-05, Vol.404, p.216-229

2017

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Theoretical Study of the Adsorption of Alkylamines in H‑Mordenite: The Role of Noncovalent Interactions

Journal of physical chemistry. C, 2015-04, Vol.119 (15), p.8112-8123

2015

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Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni 2 P under Hydrodesulfurization Reaction Conditions: A DFT Study

Journal of physical chemistry. C, 2022-08, Vol.126 (33), p.14187-14200

2022

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Theoretical insight into the rearrangement of sulfur atoms on the Ni- and Cu-doped MoS 2 S-edge induced by hydrogen adsorption under HDS reaction conditions

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (15), p.12188-12198

2024

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New theoretical insight on the acid sites distribution, their local structures and acid strength of the SAPO‐11 molecular sieve

International journal of quantum chemistry, 2018-06, Vol.118 (11), p.n/a

2018

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Periodic DFT study of water adsorption on m-WO3(001), m-WO3(100), h-WO3(001) and h-WO3(100). Role of hydroxyl groups on the stability of polar hexagonal surfaces

Surface science, 2020-04, Vol.694, p.121558, Article 121558

2020

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Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

Journal of molecular catalysis. A, Chemical, 2012-11, Vol.363-364, p.380-386

2012

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Interaction of CO Molecule with Au/MOR Catalyst: ONIOM-PM6 Study, Active Sites, Thermodynamic and Vibrational Frequencies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-07, Vol.114 (25), p.6870-6878

2010

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Experimental and theoretical studies of a pyridylvinyl(benzoate) based coordination polymer structure

CrystEngComm, 2021-11, Vol.23 (46), p.8139-8149

2021

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Møller–Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins

Computational and theoretical chemistry, 2016-05, Vol.1084, p.133-139

2016

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Periodic DFT study of Ti deposition on defective Si(100) surfaces

Applied surface science, 2015-04, Vol.335, p.160-166

2015

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A reinvestigation of the CO vibration frequency as a probe to determine the species of Au in the Au/MOR catalyst

Applied catalysis. A, General, 2016-09, Vol.526, p.53-61

2016

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DFT-ONIOM study of ammonia activation by MM'APO-5 (M,M' = Ti, Zr, Co) bimetallic molecular sieves. The influence of the neighboring metal from a theoretical point of view

Discovering the root of the stability of hexagonal WO3 surfaces from a periodic DFT perspective

Theoretical insight into the rearrangement of sulfur atoms on the Ni- and Cu-doped MoS2 S-edge induced by hydrogen adsorption under HDS reaction conditions

Conversion of methanol to dimethyl ether over silicoaluminophosphates: Isolated acid sites and the influence of silicon islands. A DFT-ONIOM study

DFT+U study of the electronic structure changes of WO3 monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption

DFT thermodynamic study of the adsorption of CO2 and H2O on W3Ox/M(111) (x = 6 or 9 and M = Cu, Ag or Au). Insight for the water-gas shift reaction

Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni2P under Hydrodesulfurization Reaction Conditions: A DFT Study

ONIOM study of Ga/SAPO-11 catalyst: Species formation and reactivity

Effect of cavity size on the adsorption of small molecules on two isoreticular cobalt-based MOF: An ONIOM approach

Performance of Density Functional Methods. Some Difficult Cases for Small Systems Containing Cu, Ag, or Au

Stereochemical Stability of Planar-Chiral Benzazepine Tricyclics: Inversion Energies of P- and S-Alkene Ligands

Theoretical insight into the rearrangement of sulfur atoms on the Ni- and Cu-doped MoS S-edge induced by hydrogen adsorption under HDS reaction conditions

Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight

NO and NO2 adsorption on subsurface doped MgO (100) and BaO (100) surfaces. A density functional study

Theoretical Study of the Adsorption of Alkylamines in H‑Mordenite: The Role of Noncovalent Interactions

Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni 2 P under Hydrodesulfurization Reaction Conditions: A DFT Study

Theoretical insight into the rearrangement of sulfur atoms on the Ni- and Cu-doped MoS 2 S-edge induced by hydrogen adsorption under HDS reaction conditions

New theoretical insight on the acid sites distribution, their local structures and acid strength of the SAPO‐11 molecular sieve

Periodic DFT study of water adsorption on m-WO3(001), m-WO3(100), h-WO3(001) and h-WO3(100). Role of hydroxyl groups on the stability of polar hexagonal surfaces

Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

Interaction of CO Molecule with Au/MOR Catalyst: ONIOM-PM6 Study, Active Sites, Thermodynamic and Vibrational Frequencies

Experimental and theoretical studies of a pyridylvinyl(benzoate) based coordination polymer structure

Møller–Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins

Periodic DFT study of Ti deposition on defective Si(100) surfaces

A reinvestigation of the CO vibration frequency as a probe to determine the species of Au in the Au/MOR catalyst

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