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AIM-UC: An application for QTAIM analysis
Journal of Computational Methods in Sciences and Engineering, 2014In this paper we introduce AIM-UC, a free application that allows to create graphs related to Quantum Theory of Atoms in Molecules (QTAIM). The input data are files that contain 3D grid of electron density, in some known formats: CUBE from gaussian, grd from DMol and CHGCAR from VASP. Also it supports wave function files from AIMPAC.
David Vega, D. Almeida
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QTAIM study of the protonation of indole
Chemical Physics Letters, 2006Abstract QTAIM atomic and bond properties as well as delocalization indices computed on B3LYP/6-311++(2d, 2p) and MP2/6-31++G(d, p) electron densities are employed to explain the protonation preference of indole for C3 site. In spite of displaying a very small increase of its total electron population, N1 is significantly stabilized in the preferred ...
Nicolás Otero +3 more
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On the Physical Nature of Halogen Bonds: A QTAIM Study
The Journal of Physical Chemistry A, 2013In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH(-), Br(-)). To obtain insight into the physical nature of these bonds, we extensively used Bader's Quantum Theory of Atoms-in-Molecules (QTAIM).
Syzgantseva, Olga A. +2 more
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Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics
The Journal of Physical Chemistry A, 2011B3LYP/aug-cc-pVTZ calculations were performed on the species with intramolecular O-H···O hydrogen bonds. The Quantum Theory of Atoms in Molecules (QTAIM) and the Electron Localization Function (ELF) method were applied to analyze these interactions. Numerous relationships between ELF and QTAIM parameters were found. It is interesting that the CVB index
Franck, Fuster, Sławomir J, Grabowski
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A fast and accurate algorithm for QTAIM integration in solids
Journal of Computational Chemistry, 2010AbstractA new algorithm is presented for the calculation of atomic properties, in the sense of the quantum theory of atoms in molecules. This new method, namedQTREE, applies to solid‐state densities and allows the computation of the atomic properties of all the atoms in the crystal in seconds to minutes.
Alberto Otero-de-la-Roza, Víctor Luaña
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QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations
Journal of Chemical Theory and Computation, 2014Computational chemistry currently lacks ad hoc tools for probing the nature of chemical bonds in heavy and superheavy-atom systems where the consideration of spin-orbit coupling (SOC) effects is mandatory. We report an implementation of the Quantum Theory of Atoms-In-Molecules in the framework of two-component relativistic calculations.
Pilme, Julien +5 more
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Characteristics of beryllium bonds; a QTAIM study
Journal of Molecular Modeling, 2012The nature of beryllium bonds formed between BeX2 (X is H, F and Cl) and some Lewis bases have been investigated. The distribution of the Laplacian of electron density shows that there is a region of charge depletion around the Be atom, which, according to Laplacian complementary principal, can interact with a region of charge concentration of an atom ...
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Ionization of NO by superhalogens: DFT and QTAIM approaches
Main Group Chemistry, 2021Nitric oxide (NO) is a precursor to NO 2 , toxic gas, and a major air pollutant. Its ionization has been difficult due to its high ionization energy. We propose here the ionization of NO to NO + using superhalogens.
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Microsolvation of aminoethanol: a study using DFT combined with QTAIM
Journal of Molecular Modeling, 2011The microsolvation of aminoethanol (AE) with one, two, three or four water molecules was investigated using a density functional theory (DFT) approach. Quantum theory of atoms in molecules (QTAIM) analyses were employed to elucidate the hydrogen-bonding characteristics of AE-(H(2)O)( n ) (n = 1-4 ...
Zhengguo, Huang +3 more
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