Aug 2026· Scientific Data· Vol 13· 0 citations· 123 references
Medicine
Abstract
Polyoxometalates (POMs) are an important class of anionic inorganic compounds because of their rich structural chemistry and properties. POMsDB is a freely accessible database for POMs that collects molecular properties (optimized atomic coordinates, energies, IR spectrum, atomic charges) and force-field (FF) parameters to run molecular dynamic (MD) simulations in common MD programs. FF parameters in this database consist of nonbonded (atomic point charges, Lennard-Jones (LJ)) and bonded parameters. Three distinct types of DFT derived atomic charges and two sets of LJ parameters could be selected. In addition, two definitions of bonding intramolecular parameters are available: one where the POM behaves as a rigid object, and the other where bonds are flexible. By providing open access to the database via ioChem-BD, we seek to accelerate progress in this field enabling systematic molecular dynamics studies for a broad range of POMs in solution accelerating the understanding of assembly, crystal growth, nanomaterials formation of metal-oxo clusters.
A comprehensive quantum chemical study is presented to derive energetic predictors for pnictogen (Pn) bonding interactions. We analyzed the interaction energies of the Lewis acids PnF3 and F2PnX, where Pn represents nitrogen through bismuth and X represents chlorine, bromine, or iodine, acting as σ-hole donors with a d...
Jan Langwald, Antonio Frontera· Chemistry· 0 citations
Weak interactions are ubiquitous and critically modulate the conformational flexibility of polymers. Here, we investigate polyborosiloxane (PBS), a supramolecular polymer renowned for its shear-stiffening behavior. A series of PBS samples with varying molecular weights were synthesized via a condensation reaction and c...
Yang Song, Zhiming Zhao, Feng Li et al.· Physical Chemistry, Chemical...· 0 citations
Compounds with the general formula AB2X4 crystallize with the atomic structure of the mineral spinel, MgAl2O4, described by three degrees of freedom: lattice parameter a, anion parameter u, and cation inversion parameter λ. Here, bond valence sum validation of 1244 ambient structures (338 compositions, 1915–2025) from...
Nik Reeves-McLaren· Journal of The American Cera...· 0 citations
We redetermine the structure of the disordered metal-organic framework Zn(hba) (hba$^{2-}$ = the dianion of 4-hydroxybenzoic acid). Using single-crystal X-ray diffraction measurements, we characterise the structured diffuse scattering that is experimentally observed for this material and which is characteristic of stro...
Hunter J. Windsor, Guy Greenbaum, T. Dolling et al.· 0 citations
Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional neglect of diatomic differential overlap...
Xin Wu, Hossam Elgabarty, Vahideh Alizadeh et al.· Journal of Chemical Physics· 1 citation
Thermodynamic properties of molecular crystals are the cornerstone of a broad range of applications, spanning pharmaceutics, organic semiconductors, and many more. The reliable modeling of these properties is usually hindered by collective influences of delicate dispersion interactions and insufficient prior knowledge....
Huan-Yu Zhou, G. Mallia, Nicholas M. Harrison· Journal of Chemical Theory a...· 0 citations
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