Results 171 to 180 of about 6,329 (206)

A fast and accurate algorithm for QTAIM integration in solids

Journal of Computational Chemistry, 2010
AbstractA 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
openaire   +3 more sources

Characteristics of beryllium bonds; a QTAIM study

Journal of Molecular Modeling, 2012
The 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 ...
openaire   +2 more sources

QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations

Journal of Chemical Theory and Computation, 2014
Computational 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, Eric, Renault, Bassal, Fadel, Amaouch, Mohamed, Montavon, Gilles, Galland, Nicolas   +5 more
openaire   +4 more sources

Effects From Basis Sets and Levels of Calculations on the Nature of Interactions Predicted by QTAIM Dual Functional Analysis With QTAIM Functions

ChemistrySelect, 2019
Abstract Investigations concerning the nature of interactions must be considered an issue of primary importance in the chemical sciences. The dynamic and static natures of interactions were recently proposed based on the quantum theory of atoms in molecules dual functional analysis (QTAIM‐DFA).
Satoko Hayashi, Waro Nakanishi, Taro Nishide   +2 more
exaly   +2 more sources

QTAIM interpretation of the basicity of substituted anilines

Chemical Physics Letters, 2005
Abstract The basicity of aniline derivatives substituted with F, Cl, OH, NO 2 , and CN groups in ortho , meta , and para positions is quantitatively related to different properties obtained from the QTAIM theory. The linear relationships obtained between these properties and the p K a values improve significantly when ortho , meta , and para
Ana M. Graña, José M. Hermida-Ramón, Ricardo A. Mosquera   +2 more
openaire   +1 more source

Ionization of NO by superhalogens: DFT and QTAIM approaches

Main Group Chemistry, 2021
 Nitric 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.
openaire   +1 more source

QTAIM Characteristics of Halogen Bond and Related Interactions

The Journal of Physical Chemistry A, 2012
Different types of noncovalent interactions such as, for example, halogen bond, hydrogen bond, and dihalogen bond are analyzed. The analysis is based on ab initio calculations which were performed on complexes of the F(3)CCl molecule. This choice is connected with the features of the Cl atom which may act as the Lewis acid and also as the Lewis base ...
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Microsolvation of aminoethanol: a study using DFT combined with QTAIM

Journal of Molecular Modeling, 2011
The 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, Yumei, Dai, Hongke, Wang, Lei, Yu   +3 more
openaire   +2 more sources

DFT and QTAIM studies on the reduction of carbon monoxide by superalkalis

Journal of Molecular Graphics and Modelling, 2021
Carbon monoxide (CO) is a toxic gas molecule with no positive electron affinity, which makes it difficult to reduce it into CO¯. In this work, we perform density functional theory (DFT) and quantum theory of atoms in molecule (QTAIM) based studies on the interaction of CO molecule with superalkali (SA) clusters.
openaire   +2 more sources

Non-covalent interactions – QTAIM and NBO analysis

Journal of Molecular Modeling, 2012
MP2(full)/6-311++G(3df,3pd) calculations were carried out on complexes linked through various non-covalent Lewis acid - Lewis base interactions. These are: hydrogen bond, dihydrogen bond, hydride bond and halogen bond. The quantum theory of ´atoms in molecules´ (QTAIM) as well as the natural bond orbitals (NBO) method were applied to analyze properties
openaire   +2 more sources