The Missing Chalcogen Bonding Donor: Strongly Polarized Oxygen of Water

Q Zhang, K Luo, W Zhou, A Li, Q He - Journal of the American …, 2024 - ACS Publications
A biscyclen molecular cabin, synthesized by connecting two cyclen macrocycles with four
linkages, entraps a Li+··· H2O··· Li+ trimer with a water molecule clamped by two Li+ ions …

Recognition of anion-water clusters by peptide-based supramolecular capsules

V López-Corbalán, A Fuertes, AL Llamas-Saiz… - Nature …, 2024 - nature.com
The biological and technological importance of anion-mediated processes has made the
development of improved methods for the selective recognition of anions one of the most …

Does loving a group mean hating its rivals? Exploring the relationship between ingroup cohesion and outgroup hostility among soccer fans

M Newson, F White, H Whitehouse - International Journal of Sport …, 2023 - Taylor & Francis
Why does group loyalty sometimes take the form of cooperation or peaceful competition with
rival groups and, at other times, violent outgroup hostility? We approached this question …

Binding of Li+ to Negatively Charged and Neutral Ligands in Polymer Electrolytes

MJ Stevens, SLB Rempe - The Journal of Physical Chemistry …, 2023 - ACS Publications
Conceptually, single-ion polymer electrolytes (SIPE) with the anion bound to the polymer
could solve major issues in Li-ion batteries, but their conductivity is too low. Experimentally …

Development of AMOEBA Polarizable Force Field for Rare-Earth La3+ Interaction with Bioinspired Ligands

EE Wait, J Gourary, C Liu, ED Spoerke… - The Journal of …, 2023 - ACS Publications
Rare-earth metals (REMs) are crucial for many important industries, such as power
generation and storage, in addition to cancer treatment and medical imaging. One promising …

Impact of Nuclear Quantum Effects on the Structural Properties of Protonated Water Clusters

M Li, P Wang, X Yu, Y Su, J Zhao - The Journal of Physical …, 2024 - ACS Publications
Nuclear quantum effects (NQEs) play a crucial role in hydrogen-bonded systems due to
quantum tunneling and proton fluctuation. Our understanding of how NQEs affect …

Encapsulation of charged halogens by the 5 12 water cage

S Gómez, E Flórez, N Acelas, C Cappelli… - Physical Chemistry …, 2024 - pubs.rsc.org
This study focuses on the encapsulation of the entire series of halides by the 512 cage of
twenty water molecules and on the characterization of water to water and water to anion …

Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts

D Seiferth, SJ Tucker, PC Biggin - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
Transmembrane anion transport by synthetic ionophores has received increasing interest
not only because of its relevance for understanding endogenous anion transport, but also …

Insight into the K channel's selectivity from binding of K+, Na+ and water to N-methylacetamide

MJ Stevens, SLB Rempe - Faraday Discussions, 2024 - pubs.rsc.org
In potassium channels that conduct K+ selectively over Na+, which sites are occupied by K+
or water and the mechanism of selectivity are unresolved questions. The combination of the …

Binding of carboxylate and water to monovalent cations

MJ Stevens, SLB Rempe - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
The interactions of carboxylate anions with water and cations are important for a wide variety
of systems, both biological and synthetic. To gain insight on properties of the local …