Výsledky vyhledávání - "Teoria del funcional de densitat"

Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene

Autor: Néstor García-Romeral, Francesc Viñes, Ibério de P. R. Moreira, Francesc Illas, Ángel Morales García

Publikováno v: The Journal of Physical Chemistry C. 127:3706-3714

The nature of the electronic ground state of the Ti2C MXene is unambiguously determined by making use of density functional theory-based calculations including hybrid functionals together with a stringent computational setup providing numerically con

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1a0c9364e34417f9ee2e7d08a7080ee7
https://doi.org/10.1021/acs.jpcc.2c07609

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Understanding the Anisotropy in the Electrical Conductivity of CuPtB-type Ordered GaInP Thin Films by Combining In Situ TEM Biasing and First Principles Calculations

Autor: Gemma Martín, Catalina Coll, Lluís López-Conesa, José Manuel Rebled, Enrique Barrigón, Iván García, Ignacio Rey-Stolle, Carlos Algora, Albert Cornet, Sònia Estradé, Francesca Peiró

Publikováno v: ACS Applied Electronic Materials. 4:3478-3485

In this work, the effect of CuPtB ordering on the optoelectronic properties of Ga0.5In0.5P is studied by combining in situ transmission electron microscopy measurements and density functional theory (DFT) calculations. GaInP layers were grown by meta

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b955daa7471a022a07c627bd7f0cd33d
https://doi.org/10.1021/acsaelm.2c00415

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The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions

Autor: Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Valerio D'Elia, Albert Poater

Publikováno v: Green Chemical Enginnering, 2022, vol. 3, núm. 2, p. 180-187
Articles publicats (D-Q)
Vidal-López, Anna Posada-Pérez, Sergio Solà i Puig, Miquel D'Elia, Valerio Poater Teixidor, Albert 2022 The Importance of the Bite Angle of Metal(III) Salen Catalysts in the Sequestration of CO2 with Epoxides in Mild Conditions Green Chemical Enginnering 3 2 180 187
DUGiDocs – Universitat de Girona
instname

The search for environmentally sustainable and economically affordable catalysts is incessant in the world of chemistry, especially when it comes to reduce polluting gases such as CO2. Capture and sequestration of CO2 are very interesting research fi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b42e67c7cc79d8fe3f25f6c3e303123
https://doi.org/10.1016/j.gce.2021.12.010

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Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels–Alder Cascade of 1,5-Bisallenes

Autor: Jordi Vila, Miquel Solà, Anna Pla-Quintana, Anna Roglans

Publikováno v: Journal of Organic Chemistry, 2022, vol. 87, núm. 8, p. 5279-5286
Articles publicats (D-Q)
Vila Vadrí, Jordi Solà i Puig, Miquel Pla i Quintana, Anna Roglans i Ribas, Anna 2022 Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels-Alder Cascade of 1,5-Bisallenes Journal of Organic Chemistry 87 8 5279 5286
DUGiDocs – Universitat de Girona
instname

The synthesis of spiro compounds featuring seven- and six-membered rings in the spirobicyclic motif is successfully achieved through a cascade process encompassing a rhodium(I)-catalyzed cycloisomerization followed by a highly selective Diels-Alder h

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ab168e910b8e66e6bb7f8b707ac36cd
https://doi.org/10.1021/acs.joc.2c00065

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Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts

Autor: Masoomeh Keyhanian, Davood Farmanzadeh, Ángel Morales-García, Francesc Illas

Publikováno v: Journal of Materials Chemistry A. 10:8846-8855

A density functional theory-based study was performed to investigate the stability of single-atom catalysts (SACs) over a series of O-terminated MXenes with the stoichiometry of M2CO2. Accordingly, we selected the first-row transition metals as adato

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1dd0e8d07600ccbda340a5c1efa67350
https://doi.org/10.1039/d1ta10252d

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Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4 at ambient conditions

Autor: Lotfi Ibrahim Karaouzène, Tarik Ouahrani, Ángel Morales-García, Daniel Errandonea

Publikováno v: Dalton Transactions. 51:3642-3651

In this study, the effect of nitrogen substitution in wolframite-type ScTaO4 was investigated using density- functional theory calculations. First, structural and mechanical properties, as well as the dynamical stability of ScTaO4 were examined deepl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50b1276001a976b2c2d87eb28f45c5ea
https://doi.org/10.1039/d1dt04369b

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Structural and Electronic Properties of Metal/Oxide Nanostructures from first-principles: Ru13 supported on (TiO2)84 as a case study

Autor: Francesc Illas, Miquel Alles Coll, Elena Rodríguez Remesal, Ángel Morales García

All electron density functional theory based calculations are carried out to investigate the properties of metal/oxide nanostructures taking the case of a Ru13 cluster supported on an octahedral anatase (TiO2)84 nanoparticle, as a representative syst

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01b6d2e6571c0e2fe1507460d02179db
https://doi.org/10.26434/chemrxiv-2022-pv65l

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Quantifying interactions on interfaces between metal particles and oxide supports in catalytic nanomaterials

Autor: Konstantin Neyman, Sergey Kozlov

Publikováno v: Dipòsit Digital de la UB
Universidad de Barcelona

Metal-support interactions can dramatically affect the properties of nanocomposite materials. Nevertheless, comprehensive studies of the interfaces between metal nanoparticles and oxide supports remain scarce due to challenges in experimental charact

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fffd97ea44eb7be4ca6f2b5751f0b234
https://doi.org/10.1038/s41427-022-00405-4

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Clustering, collision, and relaxation dynamics in pure and doped helium nanoclusters: Density- vs particle-based approaches

Autor: Ernesto García-Alfonso, Manuel Barranco, David A. Bonhommeau, Nadine Halberstadt, Martí Pi, Florent Calvo

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2022, 157 (1), pp.014106. ⟨10.1063/5.0091942⟩

International audience; The clustering, collision, and relaxation dynamics of pristine and doped helium nanodroplets is theoretically investigated in cases of pickup and clustering of heliophilic argon, collision of heliophobic cesium atoms, and coal

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5901efade9322e23b72554cd4b514235
https://hal.science/hal-03861442

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