The atomic simulation environment—a Python library for working with atoms
The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …
programming language with the aim of setting up, steering, and analyzing atomistic …
Recent advances in vanadium‐based aqueous rechargeable zinc‐ion batteries
S Liu, L Kang, JM Kim, YT Chun… - Advanced Energy …, 2020 - Wiley Online Library
Aqueous zinc‐ion batteries (AZIBs) have attracted considerable attention as promising next‐
generation power sources because of the abundance, low cost, eco‐friendliness, and high …
generation power sources because of the abundance, low cost, eco‐friendliness, and high …
[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 …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
Nudged elastic band method for molecular reactions using energy-weighted springs combined with eigenvector following
The climbing image nudged elastic band method (CI-NEB) is used to identify reaction
coordinates and to find saddle points representing transition states of reactions. It can make …
coordinates and to find saddle points representing transition states of reactions. It can make …
Phase regulation enabling dense polymer-based composite electrolytes for solid-state lithium metal batteries
Q Wu, M Fang, S Jiao, S Li, S Zhang, Z Shen… - Nature …, 2023 - nature.com
Solid polymer electrolytes with large-scale processability and interfacial compatibility are
promising candidates for solid-state lithium metal batteries. Among various systems, poly …
promising candidates for solid-state lithium metal batteries. Among various systems, poly …
[HTML][HTML] Siesta: Recent developments and applications
A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …
A sustainable multipurpose separator directed against the shuttle effect of polysulfides for high‐performance lithium–sulfur batteries
The success of lithium–sulfur batteries will reduce the expected Co, Ni resource challenges
from the wide adoption of lithium‐ion batteries. Unfortunately, the shuttle effect of soluble …
from the wide adoption of lithium‐ion batteries. Unfortunately, the shuttle effect of soluble …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Inch-size 0D-structured lead-free perovskite single crystals for highly sensitive stable X-ray imaging
Ion migration in perovskite materials accelerates its decomposition—deteriorating device
performance, causing baseline drift, and lowering imaging resolution. In particular, in X-ray …
performance, causing baseline drift, and lowering imaging resolution. In particular, in X-ray …