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Study of the Electronic Interaction between NiO and Short Polythiophene Chains towards Solar Photon Harvesting

International journal of molecular sciences, 2023-05, Vol.24 (11), p.9109

2023

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A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine

International journal of molecular sciences, 2022-05, Vol.23 (9), p.5086

2022

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Gas Sensing and Half-Metallic Materials Design Using Metal Embedded into S Vacancies in WS2 Monolayers: Adsorption of NO, CO, and O2 Molecules

International journal of molecular sciences, 2023-10, Vol.24 (20), p.15079

2023

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Substitutional Coinage Metals as Promising Defects for Adsorption and Detection of Gases on MoS2 Monolayers: A Computational Approach

International journal of molecular sciences, 2023-06, Vol.24 (12), p.10284

2023

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A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe

International journal of molecular sciences, 2022-10, Vol.23 (19), p.11194

2022

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From flexibility to adaptive learning: a pre-COVID-19 perspective on distance education in Latin America

Frontiers in computer science (Lausanne), 2024-03, Vol.6

2024

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C50Cl10, a planar aromatic fullerene. Computational study of 13C-NMR chemical shift anisotropy patterns and aromatic properties

Physical chemistry chemical physics : PCCP, 2018-01, Vol.20 (41), p.26325-26332

2018

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Organometallic complexes of carbon nanotori

Journal of molecular modeling, 2019-08, Vol.25 (8), p.239-239, Article 239

2019

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4-Phenylcoumarin (4-PC) Glucoside from Exostema caribaeum as Corrosion Inhibitor in 3% NaCl Saturated with CO2 in AISI 1018 Steel: Experimental and Theoretical Study

International journal of molecular sciences, 2022-03, Vol.23 (6), p.3130

2022

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Electronic properties and enhanced reactivity of MoS2 monolayers with substitutional gold atoms embedded into sulfur vacancies

Applied surface science, 2018-10, Vol.455 (C), p.758-770

2018

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Plant Extracts as Green Corrosion Inhibitors for Different Metal Surfaces and Corrosive Media: A Review

Processes, 2020-08, Vol.8 (8), p.942

2020

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Activation of MoS2 monolayers by substitutional copper and silver atoms embedded in sulfur vacancies: A theoretical study

Applied surface science, 2019-07, Vol.481, p.611-624

2019

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Characterization of Magnetic Series of Iron–Carbon Clusters Fe n C 0,±1 ( n ≤ 13)

Journal of physical chemistry. C, 2020-04, Vol.124 (17), p.9484-9495

2020

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Small binary iron‐carbon clusters with persistent high magnetic moments. A theoretical characterization

International journal of quantum chemistry, 2019-07, Vol.119 (14), p.n/a

2019

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Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, FenCO, n = 1-20. A Theoretical Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (48), p.9951-9962

2020

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Structures, stabilities, and electronic properties of fullerene C36 with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

International journal of quantum chemistry, 2017-03, Vol.117 (6), p.n/a

2017

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Adsorption and dissociation of carbon monoxide on iron and iron-carbon clusters: Fen + 2CO and FenC + 2CO, n = 4 and 7. A theoretical study

Computational and theoretical chemistry, 2018-04, Vol.1129, p.37-47

2018

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Graphene oxide aerogels for adsorptive separation of aromatic hydrocarbons and cycloalkanes

Chemical engineering journal (Lausanne, Switzerland : 1996), 2024-08, Vol.493, p.152782, Article 152782

2024

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Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, Fe n CO, n = 1–20. A Theoretical Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (48), p.9951-9962

2020

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Structures, stabilities, and electronic properties of fullerene C 36 with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

International journal of quantum chemistry, 2017-03, Vol.117 (6)

2017

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Small Transition-Metal Mixed Clusters as Activators of the C-O Bond. FenCum-CO (n + m = 6): A Theoretical Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-09, Vol.125 (36), p.7940-7955

2021

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Small Transition-Metal Mixed Clusters as Activators of the C–O Bond. Fe n Cu m –CO (n + m = 6): A Theoretical Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-09, Vol.125 (36), p.7940-7955

2021

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On the search of stable, aromatic and ionic endohedral compounds of C28: A theoretical study

Computational and theoretical chemistry, 2016-05, Vol.1083, p.53-63

2016

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Models for predicting corrosion inhibition efficiency of common drugs on steel surfaces: A rationalized comparison among methodologies

Applied surface science advances, 2024-08, Vol.22, Article 100621

2024

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M@C 50 as Higher Intermediates towards Large Endohedral Metallofullerenes: Theoretical Characterization, Aromatic and Bonding Properties from Relativistic DFT Calculations

Journal of physical chemistry. C, 2019-01, Vol.123 (2), p.1429-1443

2019

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Study of the Electronic Interaction between NiO and Short Polythiophene Chains towards Solar Photon Harvesting

A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine

Gas Sensing and Half-Metallic Materials Design Using Metal Embedded into S Vacancies in WS2 Monolayers: Adsorption of NO, CO, and O2 Molecules

Substitutional Coinage Metals as Promising Defects for Adsorption and Detection of Gases on MoS2 Monolayers: A Computational Approach

A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe

From flexibility to adaptive learning: a pre-COVID-19 perspective on distance education in Latin America

C50Cl10, a planar aromatic fullerene. Computational study of 13C-NMR chemical shift anisotropy patterns and aromatic properties

Organometallic complexes of carbon nanotori

4-Phenylcoumarin (4-PC) Glucoside from Exostema caribaeum as Corrosion Inhibitor in 3% NaCl Saturated with CO2 in AISI 1018 Steel: Experimental and Theoretical Study

Electronic properties and enhanced reactivity of MoS2 monolayers with substitutional gold atoms embedded into sulfur vacancies

Plant Extracts as Green Corrosion Inhibitors for Different Metal Surfaces and Corrosive Media: A Review

Activation of MoS2 monolayers by substitutional copper and silver atoms embedded in sulfur vacancies: A theoretical study

Characterization of Magnetic Series of Iron–Carbon Clusters Fe n C 0,±1 ( n ≤ 13)

Small binary iron‐carbon clusters with persistent high magnetic moments. A theoretical characterization

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, FenCO, n = 1-20. A Theoretical Approach

Structures, stabilities, and electronic properties of fullerene C36 with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

Adsorption and dissociation of carbon monoxide on iron and iron-carbon clusters: Fen + 2CO and FenC + 2CO, n = 4 and 7. A theoretical study

Graphene oxide aerogels for adsorptive separation of aromatic hydrocarbons and cycloalkanes

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, Fe n CO, n = 1–20. A Theoretical Approach

Structures, stabilities, and electronic properties of fullerene C 36 with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

Small Transition-Metal Mixed Clusters as Activators of the C-O Bond. FenCum-CO (n + m = 6): A Theoretical Approach

Small Transition-Metal Mixed Clusters as Activators of the C–O Bond. Fe n Cu m –CO (n + m = 6): A Theoretical Approach

On the search of stable, aromatic and ionic endohedral compounds of C28: A theoretical study

Models for predicting corrosion inhibition efficiency of common drugs on steel surfaces: A rationalized comparison among methodologies

M@C 50 as Higher Intermediates towards Large Endohedral Metallofullerenes: Theoretical Characterization, Aromatic and Bonding Properties from Relativistic DFT Calculations

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