[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
The quantum-chemical calculation of NMR indirect spin–spin coupling constants
We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
[BOOK][B] Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf - 2015 - books.google.com
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
NMR Coupling Constants Based on the Bethe–Salpeter Equation in the GW Approximation
We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy
YJ Franzke - Journal of Chemical Theory and Computation, 2023 - ACS Publications
The self-consistent and complex spin–orbit exact two-component (X2C) formalism for NMR
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …
The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in NH, O, S): Ab initio calculations using optimized …
The indirect nuclear spin–spin coupling constants of C 2 H 4, CH 2 NH, CH 2 O, and CH 2 S
were investigated by means of correlated ab initio calculations at the level of the second …
were investigated by means of correlated ab initio calculations at the level of the second …
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework
YJ Franzke, F Mack, F Weigend - Journal of Chemical Theory and …, 2021 - ACS Publications
A quasi-relativistic implementation of NMR indirect spin–spin coupling constants is
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …
Paramagnetic NMR shielding tensors and ring currents: efficient implementation and application to heavy element compounds
S Gillhuber, YJ Franzke, F Weigend - The Journal of Physical …, 2021 - ACS Publications
We present an efficient implementation of paramagnetic NMR shielding tensors and shifts in
a nonrelativistic and scalar-relativistic density functional theory framework. For the latter, we …
a nonrelativistic and scalar-relativistic density functional theory framework. For the latter, we …
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 …
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 …