Relativistic heavy-neighbor-atom effects on NMR shifts: Concepts and trends across the periodic table
Chemical shifts present crucial information about an NMR spectrum. They show the
influence of the chemical environment on the nuclei being probed. Relativistic effects …
influence of the chemical environment on the nuclei being probed. Relativistic effects …
Quantum chemical approaches to the calculation of NMR parameters: From fundamentals to recent advances
IL Rusakova - Magnetochemistry, 2022 - mdpi.com
Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants
and chemical shifts are always in progress. They never stay the same due to permanently …
and chemical shifts are always in progress. They never stay the same due to permanently …
The DIRAC code for relativistic molecular calculations
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
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 …
[HTML][HTML] Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling
We present a gauge-origin invariant exact two-component (X2C) approach within a modern
density functional framework, supporting meta-generalized gradient approximations such as …
density functional framework, supporting meta-generalized gradient approximations such as …
[HTML][HTML] Current density functional framework for spin–orbit coupling
Relativistic two-component density functional calculations are carried out in a non-collinear
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
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 …
Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts
The nucleophilic carbon of d0 Schrock alkylidene metathesis catalysts,[M]= CHR, display
surprisingly low downfield chemical shift (δiso) and large chemical shift anisotropy. State-of …
surprisingly low downfield chemical shift (δiso) and large chemical shift anisotropy. State-of …
NMR shielding tensors and chemical shifts in scalar-relativistic local exact two-component theory
YJ Franzke, F Weigend - Journal of chemical theory and …, 2019 - ACS Publications
An efficient formulation of scalar-relativistic NMR shielding tensors based on (one-electron)
spin-free exact two-component theory (X2C) is presented. It utilizes the diagonal local …
spin-free exact two-component theory (X2C) is presented. It utilizes the diagonal local …
New Nuclear Magnetic Moment of : Resolving the Bismuth Hyperfine Puzzle
A recent measurement of the hyperfine splitting in the ground state of Li-like Bi 208 80+ has
established a “hyperfine puzzle”—the experimental result exhibits a 7 σ deviation from the …
established a “hyperfine puzzle”—the experimental result exhibits a 7 σ deviation from the …