Search Results - "Calaminici, P"

Cycloaddition reactions via “on water” protocol reactions: A density functional theory study by López‐Sosa, L., Calaminici, P.

“…In this work, the reactions of quadricyclane with dimethyl azodicarboxylate (DMAD) and of quadricyclane with diethyl azodicarboxylate (DEAD) in gas phase and…”
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Cartesian constraints in QM/MM optimizations by López‐Sosa, L., Calaminici, P., Köster, A. M.

“…Abstract With the rise of quantum mechanical/molecular mechanical (QM/MM) methods, the interest in the calculation of molecular assemblies has increased…”
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Isomerization Reactions of the Cu 15 V + Cluster: A Density Functional Theory Study by López-Sosa, L, Sanchez-Álvarez, Jorge A, Calaminici, P

“…The investigation of the chemical reactivity of complex systems such as transition metal clusters is a very complicated task because often the structures of…”
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Isomerization Reactions of the Cu15V+ Cluster: A Density Functional Theory Study by López-Sosa, L, Sanchez-Álvarez, Jorge A, Calaminici, P

“…The investigation of the chemical reactivity of complex systems such as transition metal clusters is a very complicated task because often the structures of…”
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Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping by Ortiz‐Vázquez, E. A., Montejo‐Alvaro, F., Cruz‐Martínez, H., Calaminici, P.

“…The stability and reactivity of Pd4Ni4 and Pd4Cu4 clusters embedded on graphene modified by monovacancy and nitrogen doping were investigated using auxiliary…”
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Stability and activity of PdCu clusters embedded on pyridinic N-doped graphene: a density functional theory investigation by Ruiz-Villalobos, D., López-Sosa, L., García-Hilerio, B., Calaminici, P., Cruz-Martínez, H.

“…The stability and reactivity of Pd 6-n Cu n (n = 0−3) clusters supported on pyridinic N-doped graphene (PNG) were investigated using the auxiliary density…”
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First-principles investigation of adsorption and dissociation of molecular oxygen on pure Pd, Ni-doped Pd and NiPd alloy clusters by Cruz-Martínez, H., López-Sosa, L., Solorza-Feria, O., Calaminici, P.

“…A theoretical study on the adsorption of the molecular oxygen on the ground state structures of pure Pdn, Ni-doped Pdn−1 and Pdn/2Nin/2 (n = 4, 6, 8 and 10)…”
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On the structural, energetic, and magnetic properties of M@Pd (M = Co, Ni, and Cu) core–shell nanoclusters and their comparison with pure Pd nanoclusters by Cruz-Martínez, H., Solorza-Feria, O., Calaminici, P., Medina, D.I.

“…•The electronic structure calculations of pure Pd and Pd-based core–shell clusters were studied using ADFT.•SMMs of the M6@Pd38 and M13@Pd42 (M = Co, Ni, and…”
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Pd2 and CoPd dimers/N-doped graphene sensors with enhanced sensitivity for CO detection: A first-principles study by Sánchez-Rodríguez, E. P., Santos-López, G., Cruz-Martínez, H., Calaminici, P., Medina, D. I.

“…Context The detection and monitoring of CO gas are essential to avoid human health problems. Therefore, the CO adsorption on Pd 2 and PdCo dimers deposited on…”
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Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study by Cruz-Martínez, H., Rojas-Chávez, H., Valdés-Madrigal, M. A., López-Sosa, L., Calaminici, P.

“…A first-principles theoretical study employing auxiliary density functional theory was performed to investigate the stability and catalytic activity of Pt 4− n…”
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NiPdPt trimetallic nanoparticles as efficient electrocatalysts towards the oxygen reduction reaction by Cruz-Martínez, H., Tellez-Cruz, M.M., Rojas-Chávez, H., Ramírez-Herrera, C.A., Calaminici, P., Solorza-Feria, O.

“…In this article, the synthesis and characterization of NiPdPt (60:20:20 wt. %) nanoparticles supported on Vulcan carbon are analyzed towards the oxygen…”
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Hybrid ADFT Study of the C104 and C106 IPR Isomers by Pérez-Figueroa, S. E, Calaminici, P, Köster, A. M

“…This work presents a hybrid auxiliary density functional theory (ADFT) study of the neutral and hexaanionic C104 and C106 fullerenes with the aim to determine…”
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Electrocatalysis of oxygen reduction on CoNi-decorated-Pt nanoparticles: A theoretical and experimental study by Flores-Rojas, E., Cruz-Martínez, H., Tellez-Cruz, M.M., Pérez-Robles, J.F., Leyva-Ramírez, M.A., Calaminici, P., Solorza-Feria, O.

“…A CoNi-decorated-Pt (40:40:20 wt%) electrocatalyst was theoretically studied and experimentally validated for the oxygen reduction reaction (ORR) in acid…”
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Influence of Spin Multiplicity on the Melting of Na55 by Vásquez-Pérez, J. M, Gamboa, G. U, Mejía-Rodríguez, D, Alvarez-Ibarra, A, Geudtner, G, Calaminici, P, Köster, A. M

“…The influence of spin multiplicity on the melting of the Na55 + cluster has been investigated by means of all-electron Kohn–Sham Born–Oppenheimer molecular…”
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Assessment of BOMD simulations for the ground-state structure determination of transition metal clusters in the nanometer scale by Cruz-Martínez, H., Ortíz-Balderas, C.N., Solorza-Feria, O., Calaminici, P.

“…State-of-the art calculations have been performed for bimetallic transition metal clusters such as Pd 19 M 19 (M=Co and Ni) by employing the linear combination…”
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A Combined DFT and Experimental Investigation of Pt-Wrapped CoNi Nanoparticles for the Oxygen Reduction Reaction by Flores-Rojas, E., Cruz-Martínez, H., Rojas-Chávez, H., Tellez-Cruz, M. M., Reyes-Rodríguez, J. L., Cabañas-Moreno, J. G., Calaminici, P., Solorza-Feria, O.

“…CoNi bimetallic nanoparticles wrapped with Pt were the subject of a theoretical study and experimental validation for the oxygen reduction reaction (ORR). The…”
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Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphthalene, anthracene and meta-nitroaniline crystals by Reis, H., Papadopoulos, M.G., Calaminici, P., Jug, K., Köster, A.M.

“…The macroscopic first- to third-order susceptibilities of naphthalene, anthracene and meta-nitroaniline ( mNA) are calculated using a rigorous local field…”
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First principle σ-π energy separation by Geudtner, G., Gómez-Sandoval, Z., Janetzko, F., Calaminici, P.

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Density Functional Study of 2-[(R-Phenyl)amine]-1,4-naphthalenediones by Gómez-Sandoval, Z, Calaminici, P, Köster, A. M, Lotina-Hennsen, B, King-Díaz, B, Macías-Ruvalcaba, N, Aguilar-Martínez, M, Jiménez-Estrada, M

“…The molecular and electronic structures of a series of 2-[(R-phenyl)amine]-1,4-naphthalenediones (R = m-Me, p-Me, m-Et, p-CF3, p-Hex, p-Et, m-F, m-Cl, p-OMe,…”
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Structures and properties of Co13−xCux (x=0–13) nanoclusters and their interaction with pyridinic N3-doped graphene nanoflake by Martínez-Espinosa, J.A., Cruz-Martínez, H., Calaminici, P., Medina, D.I.

“…The structures and properties of icosahedral Co13−xCux (x = 0–13) nanoclusters and their interaction with pyridinic N3-doped graphene (PNG) nanoflake were…”
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