Results 161 to 170 of about 6,329 (206)

Chiral and Steric Effects in Ethane: A Next Generation QTAIM Interpretation [PDF]

Chemical Physics Letters, 2022
We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane and discover a $Q_σ$ isomer in addition to $S_σ$ and $R_σ$ stereoisomers in the stress tensor trajectory $U_σ$-space.
Herbert Früchtl, Tanja van Mourik, Steven Robert Kirk   +2 more
exaly   +6 more sources

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Introduction to QTAIM and Beyond

2023
Juan I Rodríguez, Fernando Cortés-Guzmán   +1 more
exaly   +2 more sources

Relativistic QTAIM

2023
James S M Anderson
exaly   +2 more sources

Ultra-Fast Laser Pulses as a Probe of Electron Dynamics: A Next Generation QTAIM Perspective [PDF]

Chemical Physics Letters
We investigate the construction of an ultra-fast laser probe to determine the response of the electron dynamics of ethane using next generation QTAIM (NG-QTAIM). This is undertaken by applying a pair of simulated left and right circularly polarized ultra-
Herbert Früchtl, Tanja van Mourik, Martin J Paterson   +2 more
exaly   +2 more sources

On Bond-Critical Points in QTAIM and Weak Interactions

Journal of Molecular Modeling, 2018
Bond critical points (BCPs) in the quantum theory of atoms in molecules (QTAIM) are shown to be a consequence of the molecular topology, symmetry, and the Poincaré-Hopf relationship, which defines the numbers of critical points of different types in a scalar field.
Timothy Clark, Christian R Wick
exaly   +3 more sources

AIM-UC: An application for QTAIM analysis

Journal of Computational Methods in Sciences and Engineering, 2014
In 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
openaire   +2 more sources

QTAIM study of the protonation of indole

Chemical Physics Letters, 2006
Abstract 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, María J. González Moa, Marcos Mandado, Ricardo A. Mosquera   +3 more
openaire   +1 more source

The QTAIM Perspective of Chemical Bonding

2014
Paul L A Popelier
exaly   +3 more sources

Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics

The Journal of Physical Chemistry A, 2011
B3LYP/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
openaire   +2 more sources