Software update: The ORCA program system—Version 5.0
Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
Machine learning interatomic potentials and long-range physics
Advances in machine learned interatomic potentials (MLIPs), such as those using neural
networks, have resulted in short-range models that can infer interaction energies with near …
networks, have resulted in short-range models that can infer interaction energies with near …
Near-unity NIR phosphorescent quantum yield from a room-temperature solvated metal nanocluster
Metal nanoclusters have emerged as promising near-infrared (NIR)–emissive materials, but
their room-temperature photoluminescence quantum yield (PLQY), especially in solution, is …
their room-temperature photoluminescence quantum yield (PLQY), especially in solution, is …
Enantioselective electrochemical cobalt-catalyzed aryl C–H activation reactions
Enantioselective redox transformations typically rely on costly transition metals as catalysts
and often stoichiometric amounts of chemical redox agents as well. Electrocatalysis …
and often stoichiometric amounts of chemical redox agents as well. Electrocatalysis …
Single-atom nanozymes catalytically surpassing naturally occurring enzymes as sustained stitching for brain trauma
Regenerable nanozymes with high catalytic stability and sustainability are promising
substitutes for naturally-occurring enzymes but are limited by insufficient and non-selective …
substitutes for naturally-occurring enzymes but are limited by insufficient and non-selective …
Hydrogen-bond regulation in organic/aqueous hybrid electrolyte for safe and high-voltage K-ion batteries
High reliability and proven ultra-long life make aqueous batteries ideal for grid energy
storage. However, the narrow electrochemical stability window (ESW) caused by the high …
storage. However, the narrow electrochemical stability window (ESW) caused by the high …
Rational regulation of high-voltage stability in potassium layered oxide cathodes
Layered oxide cathode materials may undergo irreversible oxygen loss and severe phase
transitions during high voltage cycling and may be susceptible to transition metal …
transitions during high voltage cycling and may be susceptible to transition metal …
[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
The Molpro quantum chemistry package
Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …
history. It was originally focused on accurate wavefunction calculations for small molecules …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …