Published in Journal of computational chemistry
In this paper, the SHARK integral generation and digestion engine is described. In essence, SHARK is based on a reformulation of the popular McMurchie/Davidson approach to molecular integrals. This reformulation leads to an efficient algorithm that is driven by BLAS level 3 operations. The algorithm is particularly efficient for high angular moment...
Published in Journal of computational chemistry
In the current study, the coordination chemistry of nine-coordinate Ac(III) complexes with 35 monodentate and bidentate ligands was investigated using density functional theory (DFT) in terms of their geometries, charges, reaction energies, and bonding interactions. The energy decomposition analysis with naturals orbitals for chemical valence (EDA-...
Published in Journal of computational chemistry
The structural properties of μ2 -bridged porphyrinic double-decker complexes are investigated and the influence of various ligands, metals, substituents, and bridging atoms on the dominant structural motif is elucidated. A variety of quantum chemical methods including semiempirical (SQM) methods and density functional theory (DFT) is assessed for t...
Published in Journal of computational chemistry
On-surface synthesis has become a thriving topic in surface science. The Ullmann coupling reaction is the most applied synthetic route today, but the nature of the organometallic intermediate is still under discussion. We investigate the bonding nature of prototypical intermediate species (phenyl, naphthyl, anthracenyl, phenanthryl, and triphenylen...
Published in Physica Scripta
Electronic materials have gained massive interest in the past few years. The fundamental reason is the growing industrial demands and efforts to discover novel low cost-effective materials. In this work, the influence of Ni substitution on LaFeO3 is presented in detail using the Kohn–Sham scheme of density functional theory. All studied compounds h...
Published in Journal of computational chemistry
It is established that the reactive orbital energy theory (ROET) theoretically reproduces the rule-based electronic theory diagrams of organic chemistry by a comparative study on the charge transfer natures of typical organic carbon-carbon and carbon-heteroatom bond formation reactions: aldol, Mannich, α-aminooxylation, and isogyric reactions. The ...
Published in 2D Materials
Graphene and many 2D carbon allotropes are good support materials for single-atom catalysts (SACs) and have been successfully applied to many catalytic reactions. Herein, based on the egg tray graphene (ETG), a carbon allotrope constructed in our previous report, we designed ETG and three N-doped ETG supported Pd SACs, [email protected] x (x= 0–3), for dehy...
Published in Frontiers in Chemistry
A near-infrared fluorescent probe (LS-NO) for the real-time detection of nitric oxide (NO) in inflammatory bowel disease (IBD) was developed recently. The probe used oligoglycol morpholine-functionalized thiophene as strong electron donors and diaminobenzene (1,2,5-thiadiazole) as a weak electron acceptor and NO trapping group. It could detect exog...
Published in Journal of Physics D: Applied Physics
The first-principles density functional theory method has been employed to comprehensively investigate adsorption configurations, adsorption energies, electronic properties, and gas sensing characteristics of pure and transition metal (TM = Sc, Pd, and Cu) decorated holey graphyne (HGY) monolayer for the detection of ammonia (NH3). The calculations...
Published in Frontiers in Carbon
Studies of molybdenum disulfide (MoS2) gas sensor prototypes report orders of magnitude higher sensitivity toward nitrogen dioxide (NO2) over ammonia (NH3). Based on the cluster formation model and density functional theory calculations of charge transfer, NO2 was found to form a tightly bound cluster of counter charges upon carrier donation. In co...
