DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
TURBOMOLE: Today and tomorrow
TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …
materials science simulations of molecules, clusters, extended systems, and periodic solids …
The calculations of excited-state properties with Time-Dependent Density Functional Theory
In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT)
has become a popular tool for computing the signatures of electronically excited states, and …
has become a popular tool for computing the signatures of electronically excited states, and …
Eliminating nonradiative decay in Cu (I) emitters:> 99% quantum efficiency and microsecond lifetime
Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …
important role in photocatalysis and energy conversion applications as well as organic light …
SpecDis: Quantifying the comparison of calculated and experimental electronic circular dichroism spectra
T Bruhn, ANU Schaumlöffel, Y Hemberger… - Chirality, 2013 - Wiley Online Library
This article outlines theory and practice of the comparison of calculated and experimental
electronic circular dichroism (ECD) curves to determine the absolute configuration of chiral …
electronic circular dichroism (ECD) curves to determine the absolute configuration of chiral …
TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
Carbon nanodots from an in silico perspective
Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Kohn–Sham density functional theory is in principle an exact formulation of quantum
mechanical electronic structure theory, but in practice we have to rely on approximate …
mechanical electronic structure theory, but in practice we have to rely on approximate …
Applications and validations of the Minnesota density functionals
We discuss and review selected recent applications and validations of the Minnesota
density functionals, especially the M06 family, emphasizing nanochemistry, organic …
density functionals, especially the M06 family, emphasizing nanochemistry, organic …