Results 121 to 130 of about 2,837 (184)

Polarizabilities of Atoms in Molecules: Choice of the Partitioning Scheme and Applications for Secondary Interactions. [PDF]

Molecules
Macchi P.
europepmc   +1 more source

Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes.

Digit Discov
Gee W, Doyle A, Vargas S, Alexandrova AN.   +3 more
europepmc   +1 more source

Polymer-metal oxide interfaces in XHNBR/PA6 blends: computational insights toward sustainable crosslinking. [PDF]

RSC Adv
Calvo U, Matxain JM, Egurrola JJ, Burgoa A, Ruipérez F.   +4 more
europepmc   +1 more source

DFT insights into humic acid coordination of Cd(II) Cu(II) and Pb(II). [PDF]

Sci Rep
Elhaes H, Ibrahim MA.
europepmc   +1 more source

An Fe₂Al₂ Core in an NHC-Hydroalumylene-Bridged Cluster: Structure and Bonding. [PDF]

Inorg Chem
Sato K, Komuro T, Seki Y, Fukushi C, Hashimoto H.   +4 more
europepmc   +1 more source

Direct Evidence for a Carbon-Carbon One-Electron σ-Bond, or a Weak Carbon-Carbon Interaction? [PDF]

ChemistryOpen
Zazza C, Grandinetti F, Sanna N, Borocci S, Rzepa HS.   +4 more
europepmc   +1 more source

DFT and QTAIM insights into C₂₀ fullerene derivatives as advanced sensors for phencyclidine drug detection in clinical settings. [PDF]

Sci Rep
Alamri A, Alafnan A.
europepmc   +1 more source

Design of 9H-fluoren-9-imine based organic superbases stabilized by proton-π interactions. [PDF]

Sci Rep
Saeidian H, Mirjafary Z.
europepmc   +1 more source

Synthesis, crystal structure at 100 K, Hirshfeld surface analysis, DFT calculations, antioxidant evaluation and molecular docking study of N,N'-diformohydrazide. [PDF]

Sci Rep
Bouhraoua A, Messali M, Sid A, Lgaz H, Bouchene R, Selatnia I, El Messaoudi N, Soliman AG, Alrashdi AA, Abou-Krisha MM.   +9 more
europepmc   +1 more source

A DFT Study on the Interaction Mechanisms and Adsorption-Induced Raman Spectral Changes of Tire-Derived Contaminants 6PPD/6PPD‑Q with Au16 Nanoclusters. [PDF]

ACS Omega
Guo G, Han J, Tang M, Wang Z, Liu D, Thomas R.   +5 more
europepmc   +1 more source