Recent advances in wave function-based methods of molecular-property calculations
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 …
Relativistic calculations of magnetic resonance parameters: background and some recent developments
J Autschbach - … Transactions of the Royal Society A …, 2014 - royalsocietypublishing.org
This article outlines some basic concepts of relativistic quantum chemistry and recent
developments of relativistic methods for the calculation of the molecular properties that …
developments of relativistic methods for the calculation of the molecular properties that …
Perspective: relativistic effects
J Autschbach - The Journal of chemical physics, 2012 - pubs.aip.org
This perspective article discusses some broadly-known and some less broadly-known
consequences of Einstein's special relativity in quantum chemistry, and provides a brief …
consequences of Einstein's special relativity in quantum chemistry, and provides a brief …
ReSpect: Relativistic spectroscopy DFT program package
With the increasing interest in compounds containing heavier elements, the experimental
and theoretical community requires computationally efficient approaches capable of …
and theoretical community requires computationally efficient approaches capable of …
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 …
Hyperfine coupling constants in local exact two-component theory
We present a highly efficient implementation of the electron–nucleus hyperfine coupling
matrix within the one-electron exact two-component (X2C) theory. The complete derivative of …
matrix within the one-electron exact two-component (X2C) theory. The complete derivative of …
Paramagnetic NMR shielding tensors based on scalar exact two-component and spin–orbit perturbation theory
F Bruder, YJ Franzke, F Weigend - The Journal of Physical …, 2022 - ACS Publications
The temperature-dependent Fermi-contact and pseudocontact terms are important
contributions to the paramagnetic NMR shielding tensor. Herein, we augment the scalar …
contributions to the paramagnetic NMR shielding tensor. Herein, we augment the scalar …
Interpreting the paramagnetic NMR spectra of potential Ru (III) metallodrugs: Synergy between experiment and relativistic DFT calculations
Ruthenium-based compounds are potential candidates for use as anticancer metallodrugs.
The central ruthenium atom can be in the oxidation state+ 2 (eg, RAPTA, RAED) or+ 3 (eg …
The central ruthenium atom can be in the oxidation state+ 2 (eg, RAPTA, RAED) or+ 3 (eg …
Four-Component Relativistic Density Functional Theory Calculations of EPR g-and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition …
The four-component matrix Dirac–Kohn–Sham (mDKS) implementation of EPR g-and
hyperfine A-tensor calculations within a restricted kinetic balance framework in the ReSpect …
hyperfine A-tensor calculations within a restricted kinetic balance framework in the ReSpect …
Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems
A four-component relativistic method for the calculation of NMR shielding constants of
paramagnetic doublet systems has been developed and implemented in the ReSpect …
paramagnetic doublet systems has been developed and implemented in the ReSpect …