Electrolyte solvation structure design for sodium ion batteries

Z Tian, Y Zou, G Liu, Y Wang, J Yin, J Ming… - Advanced …, 2022 - Wiley Online Library
Sodium ion batteries (SIBs) are considered the most promising battery technology in the
post‐lithium era due to the abundant sodium reserves. In the past two decades, exploring …

cp2k: atomistic simulations of condensed matter systems

J Hutter, M Iannuzzi, F Schiffmann… - Wiley Interdisciplinary …, 2014 - Wiley Online Library
cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

[HTML][HTML] Scalable molecular dynamics on CPU and GPU architectures with NAMD

JC Phillips, DJ Hardy, JDC Maia, JE Stone… - The Journal of …, 2020 - pubs.aip.org
NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …

Bat coronaviruses related to SARS-CoV-2 and infectious for human cells

S Temmam, K Vongphayloth, E Baquero, S Munier… - Nature, 2022 - nature.com
The animal reservoir of SARS-CoV-2 is unknown despite reports of SARS-CoV-2-related
viruses in Asian Rhinolophus bats,,–, including the closest virus from R. affinis, RaTG13 …

Martini 3: a general purpose force field for coarse-grained molecular dynamics

PCT Souza, R Alessandri, J Barnoud, S Thallmair… - Nature …, 2021 - nature.com
The coarse-grained Martini force field is widely used in biomolecular simulations. Here we
present the refined model, Martini 3 (http://cgmartini. nl), with an improved interaction …

Suppressed recombination loss in organic photovoltaics adopting a planar–mixed heterojunction architecture

K Jiang, J Zhang, C Zhong, FR Lin, F Qi, Q Li, Z Peng… - Nature Energy, 2022 - nature.com
At present, high-performance organic photovoltaics mostly adopt a bulk-heterojunction
architecture, in which exciton dissociation is facilitated by charge-transfer states formed at …

Vapor-assisted deposition of highly efficient, stable black-phase FAPbI3 perovskite solar cells

H Lu, Y Liu, P Ahlawat, A Mishra, WR Tress… - Science, 2020 - science.org
INTRODUCTION Metal halide perovskite solar cells (PSCs) have reached a power-
conversion efficiency (PCE) of 25.2%, thus exceeding other thin-film solar cells. FAPbI3 …

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

J Huang, S Rauscher, G Nawrocki, T Ran, M Feig… - Nature …, 2017 - nature.com
The all-atom additive CHARMM36 protein force field is widely used in molecular modeling
and simulations. We present its refinement, CHARMM36m (http://mackerell. umaryland …

All-temperature zinc batteries with high-entropy aqueous electrolyte

C Yang, J **a, C Cui, TP Pollard, J Vatamanu… - Nature …, 2023 - nature.com
Electrification of transportation and rising demand for grid energy storage continue to build
momentum around batteries across the globe. However, the supply chain of Li-ion batteries …

AI-based structure prediction empowers integrative structural analysis of human nuclear pores

S Mosalaganti, A Obarska-Kosinska, M Siggel… - Science, 2022 - science.org
INTRODUCTION The eukaryotic nucleus protects the genome and is enclosed by the two
membranes of the nuclear envelope. Nuclear pore complexes (NPCs) perforate the nuclear …