Electrolyte solvation structure design for sodium ion batteries
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 …
post‐lithium era due to the abundant sodium reserves. In the past two decades, exploring …
cp2k: atomistic simulations of condensed matter systems
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 …
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
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 …
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 …
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
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 …
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
At present, high-performance organic photovoltaics mostly adopt a bulk-heterojunction
architecture, in which exciton dissociation is facilitated by charge-transfer states formed at …
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
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 …
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
The all-atom additive CHARMM36 protein force field is widely used in molecular modeling
and simulations. We present its refinement, CHARMM36m (http://mackerell. umaryland …
and simulations. We present its refinement, CHARMM36m (http://mackerell. umaryland …
All-temperature zinc batteries with high-entropy aqueous electrolyte
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 …
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
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 …
membranes of the nuclear envelope. Nuclear pore complexes (NPCs) perforate the nuclear …