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Binuclear spin-crossover [Fe(bt)(NCS)2]2(bpm) complex: A study using first principles calculations

The Journal of chemical physics, 2023-04, Vol.158 (14), p.144307-144307

2023

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Grafting of iron on amorphous silica surfaces from ab initio calculations

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214706-214706

2020

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Tuning the electronic and optical properties of small organic acenedithiophene molecular crystals for photovoltaic applications: First principles calculations

The Journal of chemical physics, 2023-11, Vol.159 (19)

2023

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First Principles Calculations of Getchellite AsSbS3 in Bulk and Monolayer Structures

physica status solidi (b), 2023-03, Vol.260 (3), p.n/a

2023

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First-principles study of the structural and electronic properties of tetragonal ZrOX (X = S, Se, and Te) monolayers and their vdW heterostructures for applications in optoelectronics and photocatalysis

The Journal of chemical physics, 2023-03, Vol.158 (9), p.094708-094708

2023

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Atomistic description of phenol, CO and H2O adsorption over crystalline and amorphous silica surfaces for hydrodeoxygenation applications

Applied surface science, 2019-11, Vol.494, p.721-730

2019

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Electronic structure of 2D quaternary materials and of their van der Waals heterostructures

Journal of applied physics, 2021-08, Vol.130 (6)

2021

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Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS2

RSC advances, 2024-07, Vol.14 (31), p.22540-22547

2024

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Exchange Coupling of Spin-Crossover Molecules to Ferromagnetic Co Islands

The journal of physical chemistry letters, 2016-03, Vol.7 (5), p.900-904

2016

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First principles calculations to investigate magnetic tetranuclear ferrous complexes

Journal of materials research and technology, 2022-05, Vol.18, p.2546-2551

2022

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Experimental and ab initio Investigation on the Effect of CO and CO2 during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15

ChemCatChem, 2023-04, Vol.15 (7), p.n/a

2023

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Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets

Acta crystallographica. Section A, Foundations and advances, 2018-03, Vol.74 (2), p.131-142

2018

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Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

Molecular systems design & engineering, 2021-10, Vol.6 (1), p.817-824

2021

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A low resources space time approach to the GW approximation

Computational materials science, 2021-02, Vol.187, p.110078, Article 110078

2021

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Spin resolved electron density study of YTiO3 in its ferromagnetic phase: signature of orbital ordering

IUCrJ, 2019-09, Vol.6 (5), p.884-894

2019

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Interaction between transition metals (Co, Ni, and Cu) systems and amorphous silica surfaces: A DFT investigation

Applied surface science, 2020-12, Vol.533, p.147422, Article 147422

2020

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Grafting of Iron on Amorphous Silica Surfaces from \emphAb Initio Calculations

The Journal of chemical physics, 2020, Vol.152 (21)

2020

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Potential of nickel nanoclusters supported on α -Al 2 O 3 (0001) surface for CO 2 capture, energy production, and dry reforming of methane

Applied surface science, 2023-02, Vol.610, p.155474, Article 155474

2023

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Assessing the Potential of Amorphous Silica Surfaces for the Removal of Phenol from Biofuel: A Density Functional Theory Investigation

Journal of physical chemistry. C, 2020-09, Vol.124 (37), p.20262-20269

2020

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First Principles Calculations of Getchellite AsSbS 3 in Bulk and Monolayer Structures

physica status solidi (b), 2023-03, Vol.260 (3)

2023

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Ab initio investigation of the adsorption of phenolic compounds, CO, and H 2 O over metallic cluster/silica catalysts for hydrodeoxygenation process

Applied surface science, 2021-11, Vol.567, p.150790, Article 150790

2021

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Ab initio investigation of the adsorption of phenolic compounds, CO, and H2O over metallic cluster/silica catalysts for hydrodeoxygenation process

Applied surface science, 2021-11, Vol.567, Article 150790

2021

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Potential of nickel nanoclusters supported on α-Al2O3(0001) surface for CO2 capture, energy production, and dry reforming of methane

Applied surface science, 2023-02, Vol.610, Article 155474

2023

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A theoretical investigation of the effect of fluorination and bromination on the optoelectronic properties of tetrathienophenazine derivatives

Computational materials science, 2020-05, Vol.177, p.109578, Article 109578

2020

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First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO 2 Surfaces

physica status solidi (b), 2023-10, Vol.260 (10)

2023

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Binuclear spin-crossover [Fe(bt)(NCS)2]2(bpm) complex: A study using first principles calculations

Grafting of iron on amorphous silica surfaces from ab initio calculations

Tuning the electronic and optical properties of small organic acenedithiophene molecular crystals for photovoltaic applications: First principles calculations

First Principles Calculations of Getchellite AsSbS3 in Bulk and Monolayer Structures

First-principles study of the structural and electronic properties of tetragonal ZrOX (X = S, Se, and Te) monolayers and their vdW heterostructures for applications in optoelectronics and photocatalysis

Atomistic description of phenol, CO and H2O adsorption over crystalline and amorphous silica surfaces for hydrodeoxygenation applications

Electronic structure of 2D quaternary materials and of their van der Waals heterostructures

Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS2

Exchange Coupling of Spin-Crossover Molecules to Ferromagnetic Co Islands

First principles calculations to investigate magnetic tetranuclear ferrous complexes

Experimental and ab initio Investigation on the Effect of CO and CO2 during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15

Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets

Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

A low resources space time approach to the GW approximation

Spin resolved electron density study of YTiO3 in its ferromagnetic phase: signature of orbital ordering

Interaction between transition metals (Co, Ni, and Cu) systems and amorphous silica surfaces: A DFT investigation

Grafting of Iron on Amorphous Silica Surfaces from \emphAb Initio Calculations

Potential of nickel nanoclusters supported on α -Al 2 O 3 (0001) surface for CO 2 capture, energy production, and dry reforming of methane

Assessing the Potential of Amorphous Silica Surfaces for the Removal of Phenol from Biofuel: A Density Functional Theory Investigation

First Principles Calculations of Getchellite AsSbS 3 in Bulk and Monolayer Structures

Ab initio investigation of the adsorption of phenolic compounds, CO, and H 2 O over metallic cluster/silica catalysts for hydrodeoxygenation process

Ab initio investigation of the adsorption of phenolic compounds, CO, and H2O over metallic cluster/silica catalysts for hydrodeoxygenation process

Potential of nickel nanoclusters supported on α-Al2O3(0001) surface for CO2 capture, energy production, and dry reforming of methane

A theoretical investigation of the effect of fluorination and bromination on the optoelectronic properties of tetrathienophenazine derivatives

First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO 2 Surfaces

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