Toward the next generation of density functionals: Esca** the zero-sum game by using the exact-exchange energy density
Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …
applied electronic-structure method with tens of thousands of publications each year in a …
A DFT perspective on organometallic lanthanide chemistry
Computational studies of the coordination chemistry and bonding of lanthanides have grown
in recent decades as the need for understanding the distinct physical, optical, and magnetic …
in recent decades as the need for understanding the distinct physical, optical, and magnetic …
A Multi‐Scale Approach to Simulate the Nonlinear Optical Response of Molecular Nanomaterials
Nonlinear optics is essential for many recent photonic technologies. Here, a novel multi‐
scale approach is introduced to simulate the nonlinear optical response of molecular …
scale approach is introduced to simulate the nonlinear optical response of molecular …
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 …
Range-separated local hybrid functionals with small fractional-charge and fractional-spin errors: esca** the zero-sum game of DFT functionals
Extending recent developments on strong-correlation (sc) corrections to local hybrid
functionals to the recent accurate ωLH22t range-separated local hybrid, a series of highly …
functionals to the recent accurate ωLH22t range-separated local hybrid, a series of highly …
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 …
Understanding Aromaticity in [5] Helicene-Bridged Cyclophanes: A Comprehensive Study
This study explores the aromaticity of doubly [5] helicene-bridged (1, 4) cyclophane and
triply [5] helicene-bridged (1, 3, 5) cyclophane via calculations of the magnetic response and …
triply [5] helicene-bridged (1, 3, 5) cyclophane via calculations of the magnetic response and …
Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration
An efficient implementation of zero-field splitting parameters based on the work of Schmitt et
al.[J. Chem. Phys. 134, 194113 (2011)] is presented. Seminumerical integration techniques …
al.[J. Chem. Phys. 134, 194113 (2011)] is presented. Seminumerical integration techniques …
Synthesis of Crystallographically Characterizable Bis(cyclopentadienyl) Sc(II) Complexes: (C5H2tBu3)2Sc and {[C5H3(SiMe3)2]2ScI}1–
JD Queen, LM Anderson-Sanchez… - Journal of the …, 2024 - ACS Publications
The synthesis of previously unknown bis (cyclopentadienyl) complexes of the first transition
metal, ie, Sc (II) scandocene complexes, has been investigated using C5H2 (tBu) 3 (Cpttt) …
metal, ie, Sc (II) scandocene complexes, has been investigated using C5H2 (tBu) 3 (Cpttt) …
Searching the best double-hybrid density functional to correctly predict the singlet–triplet excited-state inversion in organic systems
The theoretically disclosed, and experimentally confirmed, energy inversion of the lowest
singlet (S 1) and triplet (T 1) excited states of organic molecules (ie, Hund's rule violation) is …
singlet (S 1) and triplet (T 1) excited states of organic molecules (ie, Hund's rule violation) is …