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Electronic Peculiarities of a Self-Assembled M12L24 Nanoball (M = Pd+2, Cr, or Mo)

Molecules (Basel, Switzerland), 2019-02, Vol.24 (4), p.771

2019

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Theoretical study of graphyne-γ doped with N atoms: The quest for novel catalytic materials

Fuel (Guildford), 2019-01, Vol.235, p.384-395

2019

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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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M@C50 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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Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n = 42, 48 and 60) doped with transition metal atoms (M = Sc, Ti, V and Cr): A Density Functional Theory study

Computational and theoretical chemistry, 2019-03, Vol.1152, p.7-19

2019

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Intermediates for Larger Endohedral Metallofullerenes: Theoretical Characterization of M@C44 Species

Journal of physical chemistry. C, 2018-01, Vol.122 (1), p.798-807

2018

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Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation

Journal of molecular graphics & modelling, 2020-01, Vol.94, p.107481-107481, Article 107481

2020

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Study of the electronic structure of Ag, Au, Pt and Pd clusters adsorption on graphene and their effect on conductivity

The European physical journal. B, Condensed matter physics, 2015-10, Vol.88 (10), Article 248

2015

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A Theoretical Study of the Interaction of Hydrogen and Oxygen with Palladium or Gold Adsorbed on Pyridine-Like Nitrogen-Doped Graphene

Chemphyschem, 2014-12, Vol.15 (18), p.4042-4048

2014

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Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters

International journal of quantum chemistry, 2014-07, Vol.114 (14), p.931-942

2014

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Complexes of graphene nanoribbons with porphyrins and metal-encapsulated C28 as molecular rectifiers: a theoretical study

Molecular simulation, 2017-06, Vol.43 (9), p.706-713

2017

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Theoretical study of neutral bismuth-copper, bismuth-silver and bismuth-gold clusters

The European physical journal. D, Atomic, molecular, and optical physics, 2013, Vol.67 (11), Article 239

2013

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Symmetric nested complexes of fullerenes

Journal of molecular modeling, 2015-04, Vol.21 (4), p.101-101, Article 101

2015

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Aromaticity in cyanuric acid

Journal of molecular modeling, 2011-06, Vol.17 (6), p.1311-1315

2011

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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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Tailoring nanostructured materials based on γ-graphyne monolayers modified with Au heteroatoms for application in energy storage devices: A first principle study

Applied surface science, 2022-10, Vol.598, p.153771, Article 153771

2022

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Theoretical study on the series of [Au3Cl3M2] complexes, with M = Li, Na, K, Rb, Cs

Journal of molecular modeling, 2009-10, Vol.15 (10), p.1165-1173

2009

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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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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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Structure, stability, and electronic structure properties of quasi-fullerenes C n - q (n = 42, 48 and 60) doped with transition metal atoms (M = Sc, Ti, V and Cr): A Density Functional Theory study

Computational and theoretical chemistry, 2019-03, Vol.1152, p.7-19

2019

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New nanostructures of carbon: Quasi-fullerenes Cn-q (n=20, 42, 48, 60)

Computational and theoretical chemistry, 2017-10, Vol.1117, p.20-29

2017

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Electronic analysis of vanadium and iron complexes containing distorted aromatic rings

Journal of molecular modeling, 2008-11, Vol.14 (11), p.1003-1008

2008

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The Role of Cobalt Clusters (Con, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study

Advanced theory and simulations, 2022-11, Vol.5 (11), p.n/a

2022

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Theoretical study of Au20/WS2 composite material as a potential candidate for the capture of XO (X=C, N, S) gases

Computational Condensed Matter, 2021-09, Vol.28, p.e00580, Article e00580

2021

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Are Small Quasi‐Fullerenes Capable of Encapsulating Trimetallic Nitrides A3‐xBxN (A, B =Sc, Y, La, x=0‐3)? A DFT Study

ChemistrySelect (Weinheim), 2018-06, Vol.3 (24), p.6791-6801

2018

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Electronic Peculiarities of a Self-Assembled M12L24 Nanoball (M = Pd+2, Cr, or Mo)

Theoretical study of graphyne-γ doped with N atoms: The quest for novel catalytic materials

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

M@C50 as Higher Intermediates towards Large Endohedral Metallofullerenes: Theoretical Characterization, Aromatic and Bonding Properties from Relativistic DFT Calculations

Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n = 42, 48 and 60) doped with transition metal atoms (M = Sc, Ti, V and Cr): A Density Functional Theory study

Intermediates for Larger Endohedral Metallofullerenes: Theoretical Characterization of M@C44 Species

Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation

Study of the electronic structure of Ag, Au, Pt and Pd clusters adsorption on graphene and their effect on conductivity

A Theoretical Study of the Interaction of Hydrogen and Oxygen with Palladium or Gold Adsorbed on Pyridine-Like Nitrogen-Doped Graphene

Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters

Complexes of graphene nanoribbons with porphyrins and metal-encapsulated C28 as molecular rectifiers: a theoretical study

Theoretical study of neutral bismuth-copper, bismuth-silver and bismuth-gold clusters

Symmetric nested complexes of fullerenes

Aromaticity in cyanuric acid

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

Tailoring nanostructured materials based on γ-graphyne monolayers modified with Au heteroatoms for application in energy storage devices: A first principle study

Theoretical study on the series of [Au3Cl3M2] complexes, with M = Li, Na, K, Rb, Cs

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

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

Structure, stability, and electronic structure properties of quasi-fullerenes C n - q (n = 42, 48 and 60) doped with transition metal atoms (M = Sc, Ti, V and Cr): A Density Functional Theory study

New nanostructures of carbon: Quasi-fullerenes Cn-q (n=20, 42, 48, 60)

Electronic analysis of vanadium and iron complexes containing distorted aromatic rings

The Role of Cobalt Clusters (Con, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study

Theoretical study of Au20/WS2 composite material as a potential candidate for the capture of XO (X=C, N, S) gases

Are Small Quasi‐Fullerenes Capable of Encapsulating Trimetallic Nitrides A3‐xBxN (A, B =Sc, Y, La, x=0‐3)? A DFT Study

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