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Understanding the Selectivity of the Oxygen Reduction Reaction at the Atomistic Level on Nitrogen‐Doped Graphitic Carbon Materials

Advanced energy materials, 2021-01, Vol.11 (3), p.n/a

2021

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Controlling Selectivity in Unsaturated Aldehyde Hydrogenation Using Single-Site Alloy Catalysts

ACS catalysis, 2019-10, Vol.9 (10), p.9150-9157

2019

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Coadsorption of Formic Acid and Hydrazine on Cu(110) Single-Crystal Surfaces

Journal of physical chemistry. C, 2019-04, Vol.123 (13), p.7584-7593

2019

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Density Functional Theory Study of the Adsorption and Dissociation of Copper(I) Acetamidinates on Ni(110): The Effect of the Substrate

Journal of physical chemistry. C, 2020-07, Vol.124 (28), p.15366-15376

2020

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An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn0.96–x Co x Mn0.04O Powders

Journal of physical chemistry. C, 2024-07, Vol.128 (28), p.11835-11844

2024

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Adsorption and Reactivity of Chiral Modifiers in Heterogeneous Catalysis: 1‑(1-Naphthyl)ethylamine on Pt Surfaces

ACS catalysis, 2022-09, Vol.12 (17), p.10514-10521

2022

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Magnetic, structural, and morphological properties behavior of Ni1–xCoxFe2O4 magnetic nanoparticles: Theoretical and experimental study

Materials characterization, 2024-10, Vol.216, p.114296, Article 114296

2024

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Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study

Chemistry an international journal, 2023-03, Vol.5 (1), p.463-478

2023

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Atomic-scale description of 2D Janus MoSO and MoSeO formation: oxidation patterns and band-gap engineering

RSC advances, 2024-09, Vol.14 (40), p.29160-29167

2024

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First-Principles Studies of the Electronic and Optical Properties of Two-Dimensional Arsenic–Phosphorus (2D As–P) Compounds

ACS omega, 2024-08, Vol.9 (33), p.35718-35729

2024

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Atomic-Scale Description of the Magnetic TiN|FeCo Multilayers

ACS omega, 2024-06, Vol.9 (23), p.24721-24727

2024

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Layer-dependent topological surface states in BiSb

Materials today communications, 2024-08, Vol.40, p.109628, Article 109628

2024

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2D MnC4: A Room‐Temperature Antiferromagnetic System

Advanced theory and simulations, 2023-08, Vol.6 (8), p.n/a

2023

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Nb2C and Nb2CO2 MXenes as Anodes in Li-Ion Batteries: A Comparative Study by First-Principles Calculations

ACS omega, 2024-07, Vol.9 (26), p.28903-28911

2024

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Synthesis of silver-palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study

Beilstein journal of nanotechnology, 2024-07, Vol.15 (1), p.808-816

2024

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Influence of the Atomic Local Environment on the ORR Activity of Single-Atom Catalysts in N‑Doped Graphene

ACS applied energy materials, 2024-05, Vol.7 (11), p.4794-4802

2024

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Stable Oxygen Incorporation in Superconducting TaN: An Experimental and Theoretical Assessment

ACS omega, 2024-08, Vol.9 (32), p.35069-35079

2024

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Atomic-Scale Understanding of Li Storage Processes in the Ti4C3 and Chemically Ordered Ti2Ta2C3 MXenes: A Theoretical and Experimental Assessment

ACS applied energy materials, 2022-02, Vol.5 (2), p.1801-1809

2022

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Strain Effects on the Two-Dimensional Cr2N MXene: An Ab Initio Study

ACS omega, 2022-09, Vol.7 (38), p.33884-33894

2022

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Spin-Polarized Total-Energy Calculations on Designing Magnetic Single-Atom Catalysts on the ZnO(0001̅) Surface with Pt and Pd

ACS applied nano materials, 2023-09, Vol.6 (18), p.16740-16748

2023

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Adsorption of crotonaldehyde on metal surfaces: Cu vs Pt

The Journal of chemical physics, 2021-03, Vol.154 (10), p.104701-104701

2021

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Role of oligomer structures in the surface chemistry of amidinate metal complexes used for atomic layer deposition of thin films

Journal of materials research, 2020-04, Vol.35 (7), p.720-731

2020

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Cinnamaldehyde adsorption and thermal decomposition on copper surfacesa

Journal of vacuum science & technology. A, Vacuum, surfaces, and films, 2021-09, Vol.39 (5)

2021

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Cr2Ge2Te6 nanoribbons with perpendicular magnetic anisotropy and half metallicity: a DFT study

Journal of physics. D, Applied physics, 2022-12, Vol.55 (48)

2022

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Tuning the electronic and thermoelectric properties of selenium monolayers through atomic impurities: A DFT study

Solid state communications, 2023-10, Vol.371, p.115268, Article 115268

2023

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Understanding the Selectivity of the Oxygen Reduction Reaction at the Atomistic Level on Nitrogen‐Doped Graphitic Carbon Materials

Controlling Selectivity in Unsaturated Aldehyde Hydrogenation Using Single-Site Alloy Catalysts

Coadsorption of Formic Acid and Hydrazine on Cu(110) Single-Crystal Surfaces

Density Functional Theory Study of the Adsorption and Dissociation of Copper(I) Acetamidinates on Ni(110): The Effect of the Substrate

An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn0.96–x Co x Mn0.04O Powders

Adsorption and Reactivity of Chiral Modifiers in Heterogeneous Catalysis: 1‑(1-Naphthyl)ethylamine on Pt Surfaces

Magnetic, structural, and morphological properties behavior of Ni1–xCoxFe2O4 magnetic nanoparticles: Theoretical and experimental study

Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study

Atomic-scale description of 2D Janus MoSO and MoSeO formation: oxidation patterns and band-gap engineering

First-Principles Studies of the Electronic and Optical Properties of Two-Dimensional Arsenic–Phosphorus (2D As–P) Compounds

Atomic-Scale Description of the Magnetic TiN|FeCo Multilayers

Layer-dependent topological surface states in BiSb

2D MnC4: A Room‐Temperature Antiferromagnetic System

Nb2C and Nb2CO2 MXenes as Anodes in Li-Ion Batteries: A Comparative Study by First-Principles Calculations

Synthesis of silver-palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study

Influence of the Atomic Local Environment on the ORR Activity of Single-Atom Catalysts in N‑Doped Graphene

Stable Oxygen Incorporation in Superconducting TaN: An Experimental and Theoretical Assessment

Atomic-Scale Understanding of Li Storage Processes in the Ti4C3 and Chemically Ordered Ti2Ta2C3 MXenes: A Theoretical and Experimental Assessment

Strain Effects on the Two-Dimensional Cr2N MXene: An Ab Initio Study

Spin-Polarized Total-Energy Calculations on Designing Magnetic Single-Atom Catalysts on the ZnO(0001̅) Surface with Pt and Pd

Adsorption of crotonaldehyde on metal surfaces: Cu vs Pt

Role of oligomer structures in the surface chemistry of amidinate metal complexes used for atomic layer deposition of thin films

Cinnamaldehyde adsorption and thermal decomposition on copper surfacesa

Cr2Ge2Te6 nanoribbons with perpendicular magnetic anisotropy and half metallicity: a DFT study

Tuning the electronic and thermoelectric properties of selenium monolayers through atomic impurities: A DFT study

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