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Listar por palabra clave "Density functional theory"

Mostrando ítems 1-10 de 10

A Pyridyltriazol Functionalized Zirconium Metal-Organic Framework for Selective and Highly Efficient Adsorption of Palladium

Daliran, Saba; Ghazagh-Miri, Mahbobeh; Oveisi, Ali Reza; Khajeh, Mostafa; Navalón Oltra, Sergio; Alvaro Rodríguez, Maria Mercedes; Ghaffari-Moghaddam, Mansour; Delarami, Hojat Samareh; García Gómez, Hermenegildo (American Chemical Society, 2020-06-03)

[EN] This work reports the synthesis of pyridyltriazol-functionalized UiO-66 (UiO stands for University of Oslo), namely, UiO-66-Pyta, from UiO-66-NH2 through three postsynthetic modification (PSM) steps. The good performance ...
Effects of symmetry breaking in low dimensional materials

César Dos Santos, Mário Jorge (Universitat Politècnica de València, 2021-11-04)

[EN] The dimensionality of the system plays a decisive role in the behavior of the electronic dynamics of interacting electrons. In particular, the quasi-2D dimensionality is responsible for the unusual behavior observed ...
Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

Oueslati, Yathreb; Kansiz, Sevgi; Dege, Necmi; de La Torre Paredes, Cristina; Llopis-Lorente, Antoni; Martínez-Máñez, Ramón; Sta, Wajda Smirani (Springer-Verlag, 2022-03)

[EN] A novel organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula-(C10H15N2)(2)H3P3O10 has been obtained by low speed of evaporation of a mixture of an alcoholic solution ...
Nitrogen-doped graphene as metal free basic catalyst for coupling reactions

Candu, Natalia; Man, Isabella; Andrada, Simion; COJOCARU, BOGDAN; Coman, Simona M.; Bucur, C.; Primo Arnau, Ana Maria; García Gómez, Hermenegildo; PARVULESCU, VASILE I. (Elsevier, 2019-08)

[EN] N-doped defective graphene [(N)G] obtained by pyrolysis at 900 degrees C of chitosan contains about 3.7% of residual N atoms, distributed as pyridinic, pyrrolic and graphitic N atoms. It has been found that (N)G acts ...
Optical and morphological properties of DCM thin films co-doped of Znq2 by PVD: Theoretical and experimental investigations

Laouid, Amina; Belghiti, Amine Alaoui; Wisniewski, Krzysztof; Strzelecki, Janusz; Karakas, Asli; Gozutok, Aysun; El Kouari, Youssef; Bouich, Amal; Tlemçani, Mouhaydine; Plociennik, Przemyslaw; Hajjaji, Abdelowahed; Zawadzka, Anna (Elsevier, 2024-04)

[EN] In this article, new experimental results of the morphological and optical properties of thin films of 4-(dicyanomethylene)-2-methyl-6-(4-dimethylaminostyryl)-4H-pyran co-doped by 8-hydroxyquinoline zinc (Znq(2)) for ...
Parallel finite element density functional computations exploiting grid refinement and subspace recycling

Young, T. D.; Romero Alcalde, Eloy; Román Moltó, José Enrique (Elsevier, 2013-01)

In this communication computational methods that facilitate finite element analysis of density functional computations are developed. They are: (i) h¿adaptive grid refinement techniques that reduce the total number of ...
Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reduction

Li, Yuting; Bahamon, Daniel; Albero-Sancho, Josep; López, Nuria; Vega, Lourdes F. (Elsevier, 2024-02)

[EN] We present the first comprehensive investigation of transition metal -substituted Hydroxyapatite (TM -HAP) materials for photocatalytic CO2 reduction (CO2RR). Density functional theory (DFT) was used to study in a ...
Tailoring the dielectric and ferroelectric response of mixtures containing bent-core liquid crystals through light-irradiation and composition

Liebsch, Jasmin; Strachan, Rebecca; Suthaharan, Sivanujan; Domínguez-Candela, Iván; Auria-Soro, Carlota; San-Millan, Andres; Walker, Rebecca; Chilukuri, Bhaskar; Ros, M. Blanca; Martinez-Felipe, Alfonso (Elsevier, 2024-04-01)

[EN] We report the mesomorphic behaviour, dielectric and ferroelectric properties, and computational modelling of binary mixtures containing two bent-core liquid crystals: the so-called NG75-COO (3,4- Bis[4-(4-n-tetradec ...
Theoretical Study of Pressure-Induced Phase Transitions in Sb2S3, Bi2S3, and Sb2Se3

Da Silva, Estelina Lora; Santos, Mario C.; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Manjón, Francisco-Javier (MDPI AG, 2023-03)

[EN] We report an ab initio study of Sb2S3, Sb2Se3, and Bi2S3 sesquichalcogenides at hydrostatic pressures of up to 60 GPa. We explore the possibility that the C2/m, C2/c, the disordered Im-3m, and the I4/mmm phases observed ...
Theoretical Study on the Photo-Oxidation and Photoreduction of an Azetidine Derivative as a Model of DNA Repair

Navarrete-Miguel, Miriam; Francés-Monerris, Antonio; Miranda Alonso, Miguel Ángel; Lhiaubet, Virginie Lyria; Roca-Sanjuan, Daniel (MDPI AG, 2021-05)

[EN] Photocycloreversion plays a central role in the study of the repair of DNA lesions, reverting them into the original pyrimidine nucleobases. Particularly, among the proposed mechanisms for the repair of DNA (6-4) ...