Software update: The ORCA program system—Version 5.0
F Neese - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
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 …
[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 …
GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent …
An extended semiempirical tight-binding model is presented, which is primarily designed for
the fast calculation of structures and noncovalent interaction energies for molecular systems …
the fast calculation of structures and noncovalent interaction energies for molecular systems …
[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 …
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 …
A generally applicable atomic-charge dependent London dispersion correction
The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
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
S Zhang, Y Li, S Sun, L Liu, X Mu, S Liu, M Jiao… - Nature …, 2022 - nature.com
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 …
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 …
Hydrogen-bond regulation in organic/aqueous hybrid electrolyte for safe and high-voltage K-ion batteries
M **a, H Fu, K Lin, AM Rao, L Cha, H Liu… - Energy & …, 2024 - pubs.rsc.org
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 …