Search results for "Calculation"

Carbon Nanotubes Conjugated with Triazole-Based Tetrathiafulvalene-Type Receptors for C60 Recognition

2019

Fullerene receptors prepared by a twofold CuI -catalyzed azide-alkyne cycloaddition (CuAAC) reaction with -extended tetrathiafulvalene (exTTF) have been covalently linked to singlewalled carbon nanotubes (SWCNTs) and multi-walled carbon nanotubes (MWCNTs). The nanoconjugates obtained were characterized by several analytical, spectroscopic and microscopic techniques (TEM, FTIR, Raman, TGA and XPS), and evaluated as C60 receptors by UV-Vis spectroscopy. The complexation between the exTTF-triazole receptor in the free state and C60 was also studied by UV-Vis and 1 H NMR titrations, and compared with analogous triazole-based tweezer-type receptors containing the electron-acceptor 11,11,12,12-t…

Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine

2008

Density Functional Theory (DFT) calculations have been performed on the TTC→TTT isomerization reaction of the open forms of the 1',3'-dihydro-8-bromo-6-nitro- 1',3',3'-trimethylspiro[2H-1-benzopyran-2,2'-(2H)indole (8-Br-6-nitro-BIPS) system. The calculations were carried out in vacuo and in methylene chloride solution at different temperatures. Results are compared with the available experimental values of free energy difference and activation energy in solution.

Theory of the growth mode for a thin metallic film on an insulating substrate

2002

We have developed a novel theory predicting the growth mode of a thin metallic film on an insulating substrate. This combines ab initio electronic structure calculations for several ordered metal/insulator interfaces (varying both coverage and substrate lattice constant), with a thermodynamic approach based on microscopic calculations. We illustrate this approach for Ag film deposited on MgO(0 0 1) substrate. Ab initio calculations predict high mobility of adsorbed silver atoms on the perfect magnesia surface even at low temperatures. Our theoretical analysis clearly demonstrates that the growth of metallic islands is predominant at the initial stage of silver deposition, which agrees with …

Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations

2018

This study has been carried out within the framework of the EUROfusion Consortium and has been provided funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The authors are indebted to E.A. Kotomin, A.I. Popov and R. Vila for stimulating discussions. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Calculations have been performed using both the Marconi supercomputer system at the Computational Simulation Centre (Italy) and the Computer Center of St. Petersburg State University.

The neuropsychology of acquired calculation disorders

2010

33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale

2014

Using the Lamb-dip technique, the hyperfine structure in the rotational spectra of H2(33)S and (33)SO2 has been resolved and the corresponding parameters--that is, the sulfur quadrupole-coupling and spin-rotation tensors--were determined. The experimental parameters are in good agreement with results from high-level coupled-cluster calculations, provided that up to quadruple excitations are considered in the cluster operator, sufficiently large basis sets are used, and vibrational corrections are accounted for. The (33)S spin-rotation tensor for H2S has been used to establish a new sulfur nuclear magnetic shielding scale, combining the paramagnetic part of the shielding as obtained from the…

B-DNA Structure and Stability as Function of Nucleic Acid Composition. Dispersion-Corrected DFT Study of Dinucleoside-Monophosphate Single and Double…

2013

actions of the sugar-phosphate skeleton with water; (6) hydrophobic interactions of the DNA cylindrical core, made up by the hydrogen-bonded and stacked nitrogen bases, with the water solvent. Recently, there has been increasing effort in developing and applying quantum chemical methods able to reproduce the structure of native B-DNA and to correctly describe the energy involved in the intrastrand and interstrand noncovalent interactions between the nucleotide monomers. This topic has been approached by both wave function methods and density functional theory. [2] Water solvent and sodium counterions also play an important role in the formation and relative stabilization of the double-helic…

The SO2F2 quasi-spherical top: Correspondence between tensorial and Watson's formalisms

2006

Abstract The SO2F2 quasi-spherical top molecule with C2v symmetry is considered as a distorted spherical top deriving from the SO 4 2 − tetrahedral ion. We present here a detailed correspondence between the tensorial formalism using the Td⊃C2v reorientation and the usual Hamiltonian of Watson. We have also performed ab initio calculations in order to determine the centrifugal distorsion constants in the vibrational ground state.

Theoretical Simulations on Electric Properties of CNT-Me and GNR-Me Interconnects Using Effective Media Approach

2011

Abstract To overcome disadvantages of nowadays microtechnology, a further miniaturization of electronic devices, high integration level as well as increase of both operation frequencies and power density is required, including the use of adequate materials and innovative chip interconnects. Due to their unique physical properties, especially due to a ballistic (without losses) mechanism of conductivity, carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) attract a permanently growing technological interest, for example, as promising candidates for nanointerconnects in a high-speed electronics.

Unitarized Chiral Perturbation Theory in a finite volume: scalar meson sector

2011

We develop a scheme for the extraction of the properties of the scalar mesons f0(600), f0(980), and a0(980) from lattice QCD data. This scheme is based on a two-channel chiral unitary approach with fully relativistic propagators in a finite volume. In order to discuss the feasibility of finding the mass and width of the scalar resonances, we analyze synthetic lattice data with a fixed error assigned, and show that the framework can be indeed used for an accurate determination of resonance pole positions in the multi-channel scattering.