Search Results - "Melchor, Santiago"

Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage by Tylianakis, Emmanuel, Dimitrakakis, Georgios K., Martin-Martinez, Francisco J., Melchor, Santiago, Dobado, Jose A., Klontzas, Emmanuel, Froudakis, George E.

“…A multi-technique theoretical approach was used to investigate hydrogen storage in a three-dimensional diamond-like architecture composed by interconnected…”
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CoNTub:  An Algorithm for Connecting Two Arbitrary Carbon Nanotubes by Melchor, Santiago, Dobado, José A

“…We have developed the first computer program for determining the coordinates of heterojunctions between two arbitrary carbon nanotubes. This software…”
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Crystal-Growth Behavior in Ca−Mg Carbonate Bacterial Spherulites by Sánchez-Navas, Antonio, Martín-Algarra, Agustín, Rivadeneyra, María A, Melchor, Santiago, Martín-Ramos, José Daniel

“…Spherulites composed of aragonite, magnesian calcite, and calcian-magnesian (-manganoan) kutnahorite-type carbonates were precipitated by two halophilic…”
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Reversible Attachment of Platinum Alloy Nanoparticles to Nonfunctionalized Carbon Nanotubes by Ritz, Beate, Heller, Hauke, Myalitsin, Anton, Kornowski, Andreas, Martin-Martinez, Francisco J, Melchor, Santiago, Dobado, Jose A, Juárez, Beatriz H, Weller, Horst, Klinke, Christian

“…The formation of monodisperse, tunable sized, alloyed nanoparticles of Ni, Co, or Fe with Pt and pure Pt nanoparticles attached to carbon nanotubes has been…”
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Impact of COVID-19 on Emergency Surgery in Uruguay: A Different Reality by Trostchansky, Ivan, Sanchez, Mateo, Cuadro, Juana, De Leon, Tamara, Eguren, Facundo, Melchor, Santiago, Coelho, Rocio, Delgado, Edward, Tarigo, Nicolas, Valiñas, Roberto

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Quantum Chemistry Research of Interaction between 3D-Transition Metal Ions and a Defective Graphene on the Supercomputer Base

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Porous nanotube network: a novel 3-D nanostructured material with enhanced hydrogen storage capacity by Tylianakis, Emmanuel, Dimitrakakis, Georgios K, Melchor, Santiago, Dobado, Jose A, Froudakis, George E

“…A multiscale theoretical approach (ab initio and Grand Canonical Monte Carlo calculations) was used to investigate hydrogen storage in a novel…”
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Carbon···Carbon Weak Interactions by Alkorta, Ibon, Blanco, Fernando, Elguero, José, Dobado, José A, Ferrer, Santiago Melchor, Vidal, Isaac

“…A theoretical study of the complexes formed by systems with electron-deficient and electron-excessive carbon atoms was carried out using DFT and ab initio…”
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On the Nature of Metal−Carbon Bonding:  AIM and ELF Analyses of MCH n (n = 1−3) Compounds Containing Early Transition Metals by Vidal, Isaac, Melchor, Santiago, Dobado, José A

“…Ab initio and DFT calculations have been performed on a series of organometallic compounds, according to the formula MCH n , where M = K, Ca, Sc, Ti, V, Cr, or…”
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CoNTub v2.0 - Algorithms for Constructing C 3-Symmetric Models of Three-Nanotube Junctions by Melchor, Santiago, Martin-Martinez, Francisco J, Dobado, José A

“…Here, a method is described for easily building three-carbon nanotube junctions. It allows the geometry to be found and bond connectivity of C 3 symmetric…”
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On the Nature of Metal−Carbon Bonding:  AIM and ELF Analyses of MCHn (n = 1−3) Compounds Containing Early Transition Metals by VIDAL, Isaac, MELCHOR, Santiago, DOBADO, José A.

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Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage : Nanostructured Materials for Solid State Hydrogen Storage by TYLIANAKIS, Emmanuel, DIMITRAKAKIS, Georgios K, MARTIN-MARTINEZ, Francisco J, MELCHOR, Santiago, DOBADO, Jose A, KLONTZAS, Emmanuel, FROUDAKIS, George E

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CoNTub v2.0 - Algorithms for Constructing C^sub 3^-Symmetric Models of Three-Nanotube Junctions by Melchor, Santiago, Martin-Martinez, Francisco J, Dobado, José A

“…Here, a method is described for easily building three-carbon nanotube junctions. It allows the geometry to be found and bond connectivity of C3 symmetric…”
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Evidence of an Unexpectedly Long C−C Bond (>2.7 Å) in 1,3-Metalladiyne Complexes [Cp2MCCR]2 (M = Ti, Zr):  QTAIM and ELF Analyses by Vidal, Isaac, Melchor, Santiago, Dobado, José A

“…Topological analyses of the electron density using the quantum theory of atoms in molecules (QTAIM) and electron localization function (ELF) have been carried…”
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On the Existence of α-Agostic Bonds:  Bonding Analyses of Titanium Alkyl Complexes by Vidal, Isaac, Melchor, Santiago, Alkorta, Ibón, Elguero, José, Sundberg, Markku R, Dobado, José A

“…The main characteristics of the so-called “agostic bonding” in titanium complexes were computationally investigated in terms of diverse analyses, including the…”
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CoNTub v2.0 - Algorithms for Constructing C3-Symmetric Models of Three-Nanotube Junctions by MELCHOR, Santiago, MARTIN-MARTINEZ, Francisco J, DOBADO, Jose A

“…Here, a method is described for easily building three-carbon nanotube junctions. It allows the geometry to be found and bond connectivity of C(3) symmetric…”
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N, P, and As Ylides and Aza- and Arsa-Wittig Reactions from Topological Analyses of Electron Density by Sánchez-González, Ángel, Melchor, Santiago, Dobado, José A, Silvi, Bernard, Andrés, Juan

“…The nature of bonding between N, P, and As constituent atoms in ylide systems with the R3XYR′ formula (X = N, P, As; Y = N, P, As; R = F, H; R′ = H, CH3) has…”
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Causes of energy destabilization in carbon nanotubes with topological defects by Martín-Martínez, Francisco J., Melchor, Santiago, Dobado, José A.

“…The relative stability of a family of carbon nanotubes (CNT) with defects has been investigated theoretically with first-principles density functional theory…”
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Clar−Kekulé Structuring in Armchair Carbon Nanotubes by Martín-Martínez, Francisco J, Melchor, Santiago, Dobado, José A

“…Geometrical patterns on armchair nanotubes and their dependence on length (up to 10 nm) have been studied using first-principles methods. The results indicate…”
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On the nature of metal-carbon bonding: AIM and ELF analyses of MCH(n) (n = 1-3) compounds containing early transition metals by Vidal, Isaac, Melchor, Santiago, Dobado, José A

“…Ab initio and DFT calculations have been performed on a series of organometallic compounds, according to the formula MCH(n), where M = K, Ca, Sc, Ti, V, Cr, or…”
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