Results 111 to 120 of about 29,713 (171)

Identifying Food Packaging Migrants: Current Analytical Capabilities, Challenges, and Future Prospects

Comprehensive Reviews in Food Science and Food Safety, Volume 25, Issue 3, May 2026.
ABSTRACT The migration of intentionally and non‐intentionally added substances (IAS/NIAS) from food packaging into foodstuffs presents a significant challenge to consumer health and food safety. Accurate and comprehensive identification of these chemical migrants is therefore paramount.
Xue‐Chao Song, Qi‐Zhi Su, Elena Canellas, Qin‐Bao Lin, Yu Zhou, Cristina Nerin   +5 more
wiley   +1 more source

Aromaticity of Substituted Benzene Derivatives Employing a New Set of Aromaticity Descriptors Based on the Partition of Electron Density. [PDF]

J Comput Chem
Máximo-Canadas M, Rosa NMP, Borges I.
europepmc   +1 more source

How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations? [PDF]

RSC Adv
Escobosa AC, Manz TA.
europepmc   +1 more source

Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π$$ \pi $$ Bonding

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà   +3 more
wiley   +1 more source

Ambiguities in Assigning Single-Crystal NMR Data to Individual Atoms in the Crystal Structure: A Case Study of Hambergite, Be₂BO₃OH, by ⁹Be and ¹¹B NMR Spectroscopy, XRD Measurements and DFT Calculations. [PDF]

Magn Reson Chem
Steinadler J, Krach G, Witthaut K, Stürzer T, Hochleitner R, Schnick W, Bräuniger T.   +6 more
europepmc   +1 more source

A New Set of Aromaticity Descriptors Based on the Electron Density Employing the Distributed Multipole Analysis (DMA). [PDF]

ACS Omega
Máximo-Canadas M, Oliveira RSS, Oliveira MAS, Borges I.   +3 more
europepmc   +1 more source

Differentiating Between Enantiomers with Nuclear Quadrupole Coupling Using Microwave Three-Wave Mixing. [PDF]

J Phys Chem Lett
Berggötz FEL, Leibscher M, Sun W, Koch CP, Schnell M.   +4 more
europepmc   +1 more source

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis. [PDF]

J Chem Theory Comput
Manetsch MT, Kastner DW, Román-Leshkov Y, Kulik HJ.   +3 more
europepmc   +1 more source

Nanometer-scale confinement of whispering gallery plasmonic modes upon slit excitation. [PDF]

Nanoscale Adv
Parsamyan H, Gabrielyan R, Arabajyan G, Haroyan H, Nerkararyan K.   +4 more
europepmc   +1 more source

A case for resonant X-ray Bragg diffraction by a collinear antiferromagnet Li₂Ni₃P₄O₁₄. [PDF]

Acta Crystallogr B Struct Sci Cryst Eng Mater
Lovesey SW.
europepmc   +1 more source