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 …
Recent experimental and theoretical developments in time-resolved X-ray spectroscopies
Capturing the evolving geometric and electronic structure in the course of a chemical
reaction or biological process is the principal aim of time-resolved X-ray spectroscopies …
reaction or biological process is the principal aim of time-resolved X-ray spectroscopies …
[HTML][HTML] The ORCA quantum chemistry program package
F Neese, F Wennmohs, U Becker… - The Journal of chemical …, 2020 - pubs.aip.org
In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …
described. We start with a short historical perspective of how the project began and go on to …
Multi‐Scale Investigations of δ‐Ni0.25V2O5·nH2O Cathode Materials in Aqueous Zinc‐Ion Batteries
Cost‐effective and environment‐friendly aqueous zinc‐ion batteries (AZIBs) exhibit
tremendous potential for application in grid‐scale energy storage systems but are limited by …
tremendous potential for application in grid‐scale energy storage systems but are limited by …
Vanadium doped 1T MoS2 nanosheets for highly efficient electrocatalytic hydrogen evolution in both acidic and alkaline solutions
Electrocatalysis plays a major role in the development of clean and sustainable energies.
For efficient hydrogen evolution reaction (HER) in water splitting, active, robust, and cost …
For efficient hydrogen evolution reaction (HER) in water splitting, active, robust, and cost …
Electronic and Optical Properties of Eu2+-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical …
In this work, we present a computational protocol that is able to predict the experimental
absorption and emission spectral shapes of Eu2+-doped phosphors. The protocol is based …
absorption and emission spectral shapes of Eu2+-doped phosphors. The protocol is based …
Progress in the theory of x-ray spectroscopy: From quantum chemistry to machine learning and ultrafast dynamics
The development of high-brilliance third-and fourth-generation light sources such as
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …
Accurate band gap predictions of semiconductors in the framework of the similarity transformed equation of motion coupled cluster theory
In this work, we present a detailed comparison between wave-function-based and
particle/hole techniques for the prediction of band gap energies of semiconductors. We …
particle/hole techniques for the prediction of band gap energies of semiconductors. We …
Characterization of energy materials with X-ray absorption spectroscopy─ advantages, challenges, and opportunities
X-ray absorption spectroscopy (XAS) plays a critical role in the characterization of energy
materials, including thin-film electrocatalysts and battery materials. XAS is well-suited for this …
materials, including thin-film electrocatalysts and battery materials. XAS is well-suited for this …
Valence and surface modulated vanadium oxide nanowires as new high-energy and durable negative electrode for flexible asymmetric supercapacitors
Designing high-energy and durable negative electrode materials is highly desirable for
advancing the performance of asymmetric supercapacitors (ASCs). The feasibility of …
advancing the performance of asymmetric supercapacitors (ASCs). The feasibility of …