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C–H activation
Transition metal-catalysed C–H activation has emerged as an increasingly powerful platform
for molecular syntheses, enabling applications to natural product syntheses, late-stage …
for molecular syntheses, enabling applications to natural product syntheses, late-stage …
Quantum chemistry in the age of quantum computing
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …
widely recognized in the quantum physics and quantum chemistry communities over the …
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 …
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Classical dynamical density functional theory: from fundamentals to applications
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …
statistical mechanics. It is an extension of the highly successful method of classical density …
Chemi-and bioluminescence of cyclic peroxides
Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
Simulating X-ray spectroscopies and calculating core-excited states of molecules
During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …
witnessed an advancement triggered by the development of advanced synchrotron light …
Tri‐spiral donor for high efficiency and versatile blue thermally activated delayed fluorescence materials
Blue thermally activated delayed fluorescence (TADF) emitters that can simultaneously
achieve high efficiency in doped and nondoped organic light‐emitting diodes (OLEDs) are …
achieve high efficiency in doped and nondoped organic light‐emitting diodes (OLEDs) are …
Future of nuclear fission theory
There has been much recent interest in nuclear fission, due in part to a new appreciation of
its relevance to astrophysics, stability of superheavy elements, and fundamental theory of …
its relevance to astrophysics, stability of superheavy elements, and fundamental theory of …