DFT calculations
![Neutral and Cationic [Bis(η1 amidosilyl) η5 cyclopentadienyl]titanium and zirconium complexes: synthesis, X ray molecular structures and DFT calculations](data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==)
Neutral and Cationic [Bis(η1 amidosilyl) η5 cyclopentadienyl]titanium and zirconium complexes: synthesis, X ray molecular structures and DFT calculations
... The Zr⫺C33 bond [2.5713 Å] is about 0.30 Å longer, whereas the distances to the neighbouring C32 and C34 atoms are about 0.8 Å longer than those observed for covalent Zr⫺C bonds, indi[r] ...
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Alkyl η2 alkene niobocene and tantalocene complexes with the allyldimethylsilyl η5 cyclopentadienyl ligand: synthesis, NMR studies and DFT calculations
... (ii) rotation of the cyclopentadienyl ring, (iii) rotation of the pendant group around the Si–C and C–C bonds, (iv) recoordination of the alkene through the opposite enantioface. Thus further calculations were ...
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Synthesis, X Ray structure analysis and computational studies of novel Bis(thiocarbamoyl) Disulfides with non covalent S···N and S···S interactions
... In this Letter, we describe the synthesis of several bis(thiocarbamoyl) disulfides that present interesting intramolecular S N and S S interactions. In one case, crystals suitable for X-ray characterization have been ...
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Reactivity of Tuck over Titanium Oxo Complexes with Isocyanides
... bonds. DFT calculations support this selective reac- tivity observed experimentally and show a kinetic and thermodynamic preference for isocyanide insertion reac- tions into the titanium-alkyl bonds of ...
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Estudio de la conversión catalítica de CO2 sobre estructuras organometálicas
... Hydrogenation of CO2 in gas-phase and over MOF were studied using density functional theory DFT calculations and applying the reaction force analysis RFA framework, which allows to ident[r] ...
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An Experimental and Computational Study of β AgVO3: Optical Properties and Formation of Ag Nanoparticles
... experimental ones, although in good agreement with them taking into account the underestimation of the band gap values using the PBE functional, being these differences between calculations and experiments typical ...
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Cálculos DFT de las geometrías de equilibrio de complejos de rutenio (ii) con ciclopentadienilo
... (DFT) calculations was used to determine the structure of five piano-stool ruthenium (II) complexes containing a cyclopentadienyl ...that DFT methods predict the complex crystal structures, but bond ...
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Theoretical and Experimental Vibrational Spectroscopic Investigation of Two R1R2 Diphenylsilyl Containing Monomers and Their Optically Active Derivative Polymer
... (DFT) calculations based on Becke ’ s three parameter hybrid model using the Lee − Yang − Parr correlation functional (B3LYP) at the 6-31G(d) level were employed to obtain calculated vibrational frequencies ...
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Estudio cuanto mecánico de las propiedades electrónicas y estructurales de la interacción de Radón (222Rn) con grafeno
... esto DFT reformula el problema para ser capaz de obtener por ejemplo: la energía y la distribución electrónica del estado fundamental, trabajando con el funcional de la densidad electrónica en vez de la función de ...
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Estudio DFT del efecto en la energía superficial de sobrecapas metálicas en semiconductores
... Theoretical calculations on the adsorption of Pb atoms on a clean Si(001) surface showed that the growth of chains from the most stable monomer configuration pro- ceeds via the formation of inter- and intra-row ...
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Estudio DFT del efecto de la adsorción de impurezas en aleaciones de magnetismo suave
... Respecto a la magnetizaci´ on, para el cubrimiento en el sitio hueco, los ´ atomos de Fe A tienen un momento magn´ etico ligeramente m´ as alto comparado con los. valores para la superfi[r] ...
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Continuum coupling in one-dimensional scattering using a transformed harmonic oscillator basis
... formed calculations in the THO basis where we have ignored continuum-to-continuum coupling, both diagonal and nondi- ...the calculations with nine continuum states in the THO basis, which practi- cally ...
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Síntesis y caracterización espectroscópica de compuestos de coordinación con disprosio y dicloruro de 2,6 piridindicarbonilo
... Cálculos de DFT Por último, para tener más certeza sobre el estado de oxidación del disprosio en 1, se realizaron cálculos computacionales para simular las distancias de enlace que se es[r] ...
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CEE2008 - PRINATEC (jueves).ppt
... DFT Teórica y Conceptual Inhibidores de la Corrosión Fármacos, Alimentos y Agroquímicos Nanoelectrónica Molecular y Nanobiosensores Catálisis Nanomolecular Nanomateriales para Almacena[r] ...
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PRINATEC Visita Grupo VITRO
... DFT Teórica y Conceptual Inhibidores de la Corrosión Fármacos, Alimentos y Agroquímicos Nanoelectrónica Molecular y Nanobiosensores Catálisis Nanomolecular Nanomateriales para Almacena[r] ...
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Analytical Functions Describing Solidification of Gray Cast Iron Based on Thermodynamic Calculations
... equilibrium calculations and Scheil-Gulliver simulations 5-7 , ...equilibrium calculations at continuously decreasing temperature, starting in the melt and ending at a preset fraction of remaining liquid, ...
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Ab initio phonon dispersion calculations for TixGanAsm and TixGanPm compounds
... We then determine then the lattice dynamics and phonon density of states (DOS) of all Ga„As„,- Ti and Ga„P„,Ti alloy periodic systems with the same simple eight-atom cubic cell structu[r] ...
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Scheduling multiple virtual environments in cloud federations for distributed calculations
... In the pool of cloud providers that are currently available there is a lack of standardised APIs and brokering tools to effectively distribute high throughput calculations among them. Moreover, the current ...
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Estudio de la biogénesis terminal de la riolozatriona por métodos computacionales
... Con estudios teóricos (mediante el empleo de cálculos de mecánica cuántica) se puede evaluar la transposición de los carbocationes involucrados en la biosíntesis de terpenos. Una variedad de métodos de química cuántica ...
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