Current density and molecular magnetic properties
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 …
Assessing the accuracy of local hybrid density functional approximations for molecular response properties
A comprehensive overview of the performance of local hybrid functionals for molecular
properties like excited states, ionization potentials within the GW framework, polarizabilities …
properties like excited states, ionization potentials within the GW framework, polarizabilities …
Determinant factors of three-dimensional aromaticity in antiaromatic cyclophanes
H Kawashima, S Ukai, R Nozawa, N Fukui… - Journal of the …, 2021 - ACS Publications
Three-dimensional aromaticity arising from the close stacking of two antiaromatic π-
conjugated macrocycles has recently received considerable attention. Here, a cyclophane …
conjugated macrocycles has recently received considerable attention. Here, a cyclophane …
Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments
This study delves into the magnetic response of core electrons and their influence on the
global magnetic response of planar and three-dimensional systems containing heavy …
global magnetic response of planar and three-dimensional systems containing heavy …
Non-intersecting ring currents in [12] infinitene
The aromaticity of the newly synthesized [12] infinitene is addressed via analysis of the
magnetically induced current density and the induced magnetic field. Our calculations reveal …
magnetically induced current density and the induced magnetic field. Our calculations reveal …
How Aromatic Are Molecular Nanorings? The Case of a Six‐Porphyrin Nanoring
Large conjugated rings with persistent currents are novel promising structures in molecular‐
scale electronics. A six‐porphyrin nanoring structure that allegedly sustained an aromatic …
scale electronics. A six‐porphyrin nanoring structure that allegedly sustained an aromatic …
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
A wide range of density functional methods and basis sets are available to derive the
electronic structure and properties of molecules. Quantum mechanical calculations are too …
electronic structure and properties of molecules. Quantum mechanical calculations are too …
Quasi-Relativistic Calculation of EPR g Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance
We present an exact two-component (X2C) ansatz for the EPR g tensor using gauge-
including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In …
including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In …
[HTML][HTML] Impact of the current density on paramagnetic NMR properties
Meta-generalized gradient approximations (meta-GGAs) and local hybrid functionals
generally depend on the kinetic energy density τ. For magnetic properties, this necessitates …
generally depend on the kinetic energy density τ. For magnetic properties, this necessitates …
Paramagnetic nuclear magnetic resonance shifts for triplet systems and beyond with modern relativistic density functional methods
YJ Franzke, F Bruder, S Gillhuber… - The Journal of …, 2024 - ACS Publications
An efficient framework for the calculation of paramagnetic NMR (pNMR) shifts within exact
two-component (X2C) theory and (current-dependent) density functional theory (DFT) up to …
two-component (X2C) theory and (current-dependent) density functional theory (DFT) up to …