Recent advances in wave function-based methods of molecular-property calculations
T Helgaker, S Coriani, P Jørgensen… - Chemical …, 2012 - ACS Publications
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
Magnetic criteria of aromaticity
R Gershoni-Poranne, A Stanger - Chemical Society Reviews, 2015 - pubs.rsc.org
This review describes the current state of magnetic criteria of aromaticity. The introduction
contains the fundamentals of ring currents in aromatic and antiaromatic systems, followed by …
contains the fundamentals of ring currents in aromatic and antiaromatic systems, followed by …
A forgotten topological index
B Furtula, I Gutman - Journal of mathematical chemistry, 2015 - Springer
In 1972, within a study of the structure-dependency of total π π-electron energy (EE), it was
shown that EE depends on the sum of squares of the vertex degrees of the molecular graph …
shown that EE depends on the sum of squares of the vertex degrees of the molecular graph …
Calculations of magnetically induced current densities: theory and applications
D Sundholm, H Fliegl… - Wiley Interdisciplinary …, 2016 - Wiley Online Library
A review of computational studies of magnetically induced current density susceptibilities in
molecules and their relation to experiments is presented. The history of the investigation of …
molecules and their relation to experiments is presented. The history of the investigation of …
Aromaticity and ring currents
J Gomes, RB Mallion - Chemical Reviews, 2001 - ACS Publications
Accepting a commission to review progress in the subject embodied in our title is, perhaps,
to take up something of a 'poisoned chalice'. One of us, contributing on this same topic more …
to take up something of a 'poisoned chalice'. One of us, contributing on this same topic more …
Energetic aspects of cyclic pi-electron delocalization: evaluation of the methods of estimating aromatic stabilization energies
MK Cyrański - Chemical reviews, 2005 - ACS Publications
In quantum mechanics the state of an electron is defined within the frame of probabilistic
theory. 1 The electrons of an isolated atom are confined to the space of this atom, which in …
theory. 1 The electrons of an isolated atom are confined to the space of this atom, which in …
Current density and molecular magnetic properties
D Sundholm, M Dimitrova, RJF Berger - Chemical Communications, 2021 - pubs.rsc.org
We give an overview of the molecular response to an external magnetic field perturbing
quantum mechanical systems. We present state-of-the-art methods for calculating …
quantum mechanical systems. We present state-of-the-art methods for calculating …
Calculation of current densities using gauge-including atomic orbitals
J Jusélius, D Sundholm, J Gauss - The Journal of chemical physics, 2004 - pubs.aip.org
A method for calculating the various components of the magnetically induced current-density
tensor using gauge-including atomic orbitals is described. The method is formulated in the …
tensor using gauge-including atomic orbitals is described. The method is formulated in the …
The gauge including magnetically induced current method
H Fliegl, S Taubert, O Lehtonen… - Physical Chemistry …, 2011 - pubs.rsc.org
An overview of applications of the recently developed gauge including magnetically induced
current method (GIMIC) is presented. The GIMIC method is used to obtain magnetically …
current method (GIMIC) is presented. The GIMIC method is used to obtain magnetically …
Ring currents
P Lazzeretti - Progress in nuclear magnetic resonance spectroscopy, 2000 - Elsevier
Proposed more than 60 years ago, the ring current model (RCM) is still widely used to
rationalize the peculiar magnetic properties of aromatic molecules at the turn of the century …
rationalize the peculiar magnetic properties of aromatic molecules at the turn of the century …