The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for
intermolecular interactions in molecular crystals is extended by calibration against density …

The charge distribution in materials at the nanoscale can often explain the origin of
macroscopic properties such as localized conductivity or the plasmonic response and …

Crystallography and quantum mechanics have always been tightly connected because
reliable quantum mechanical models are needed to determine crystal structures. Due to this …

The ultraviolet–visible light (UV-vis) absorption spectrum of ferrocene is modeled with time-
dependent density functional theory employing LSDA, BLYP, B3LYP, and CAM-B3LYP …

A facile and effective strategy for the preparation of a series of ferricenium complexes
bearing either electron-donating or electron-withdrawing substituents with weakly …

Single-crystal X-ray diffraction structural results for benzidine dihydrochloride, hydrated and
protonated N, N, N, N-peri (dimethylamino) naphthalene chloride, triptycene …

The synthesis of several novel nickel (II) and palladium (II) ferrocene-bis (phosphinimine)
alkyl complexes containing iron–nickel and iron–palladium interactions is reported. The …

The reaction of [Pd (dtbpf) Cl2](dtbpf= 1, 1′-bis (di-tert-butylphosphino) ferrocene) with a
chemical oxidant led unexpectedly to the formation of [Pd (dtbpf) Cl]+. Further study found …

The reduction of ferrocene phosphino-aldehydes, R2PfcCHO (R= Ph, 2; Cy, 3; fc= ferrocene-
1, 1′-diyl, Cy= cyclohexyl) and (Sp)-[Fe (η5-C5H3-1-CHO-2-PPh2)(η5-C5H5)]((Sp)-4), with …

The accurate X-ray diffraction experiment was performed on the crystal of 1, 6-dimethyl-3-
propargyl-2, 4-pyrimidinedione at 100 K. The static electron density (ED) was obtained via …