Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
A brief compendium of time-dependent density functional theory
CA Ullrich, Z Yang - Brazilian Journal of Physics, 2014 - Springer
Time-dependent density functional theory (TDDFT) is a formally exact approach to the time-
dependent electronic many-body problem which is widely used for calculating excitation …
dependent electronic many-body problem which is widely used for calculating excitation …
How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes
The CO stretching response upon coordination to a metal M to form [(L) nM (CO)] m
complexes (L is an auxiliary ligand) is investigated in relation to the σ donation and π back …
complexes (L is an auxiliary ligand) is investigated in relation to the σ donation and π back …
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 …
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
The role of various factors (structure, solvent, and relativistic treatment) was evaluated for
square-planar 4d and 5d transition-metal complexes. The DFT method for calculating the …
square-planar 4d and 5d transition-metal complexes. The DFT method for calculating the …
Excitation energies from real-time propagation of the four-component Dirac–Kohn–Sham equation
We report the first implementation of real-time time-dependent density functional theory (RT-
TDDFT) at the relativistic four-component level of theory. In contrast to the perturbative linear …
TDDFT) at the relativistic four-component level of theory. In contrast to the perturbative linear …
When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)3]0/– and [(L)Au(CO)]0/+
In this study we have examined 42 [(L) M (CO) n]±/0 complexes (M= Ni and Au), including
neutral ligands, such as phosphines and carbenes, and anionic ones. For each complex, the …
neutral ligands, such as phosphines and carbenes, and anionic ones. For each complex, the …
Intersystem crossings in late-row elements: a perspective
AJS Valentine, X Li - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Intersystem crossing (ISC), a vital component of the electronic and nuclear transitions that
compose photophysics, has been successfully simulated in light elements and transition …
compose photophysics, has been successfully simulated in light elements and transition …
X-ray absorption resonances near L 2, 3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
The solution of the Liouville–von Neumann equation in the relativistic Dirac–Kohn–Sham
density matrix formalism is presented and used to calculate X-ray absorption cross sections …
density matrix formalism is presented and used to calculate X-ray absorption cross sections …
Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry
We recently devised a simple scheme for analyzing on quantitative grounds the Dewar-
Chatt-Duncanson donation and back-donation in symmetric coordination complexes. Our …
Chatt-Duncanson donation and back-donation in symmetric coordination complexes. Our …