A detailed computational investigation of the mechanistic aspects of the water oxidation
catalysis (WOC) for ruthenium‐based catalysts [Ru (bda)(isoq) 2](H2bda= 2, 2′‐bipyridine …

Beyond previously described carbo‐naphthalene and carbo‐biphenyl, a novel type of bis‐
carbo‐benzenic molecules is envisaged from the stilbene parent. The synthesis, structure …

Expanded porphyrin systems are capable of binding a variety of substrates due to their
increased cavity size and aromatic nature, holding important applications as magnetic …

Aromatic substituent plays a pivotal role in determining the electronic characteristics and
coordination capabilities of aromatic crown ethers (CE). In this study, we focus on two types …

This work proposes a new efficient, long-lasting scalable and low-cost triptych photocatalyst
by assembling a semiconductor thin film (planar anatase TiO 2), a photosensitive molecule …

Azulene is stabilized by “zwitterionic aromaticity”, what about its ring carbo‐mer? The
greater dipole moment of the latter is oriented in the opposite direction, while providing an …

The macrocyclic molecules with terthiophene (TTH) isomers unit exhibit intriguing properties
in terms of aromaticity, stability, and absorption. In this work, we theoretically designed a …

We design a series of expanded porphyrins which are incorporated of dithienothiophene
(DTT), 2, 2′-bithiophene, inverted thiophene ring or selenophene ring and substituted of …

DFT calculations have been performed to compare metathesis of olefin, diene, and arene
substrates catalyzed by a 2nd generation Ru (SIMes)‐based complex. A large screening of …

The preparation of a triptych nanomaterial made of TiO 2 nanoparticles as semiconductor,
Ag plasmonic nanoparticles and a carbo-benzene macrocyclic molecule as photosensitizer …