The B3LYP/6-311+G(d)-SDD method, which considers the relativistic effect of bromine, was adopted for the calculations of the selected polybrominated diphenyl ethers (PBDEs) in the present study, in which the B3LYP/6-311+G(d) method was also applied....
Energetic salts based on pentazolate anion (cyclo-N5−) have attracted much attention due to their high nitrogen contents. However, it is an enormous challenge to efficiently screen out an appropriate cation that can match well with cyclo-N5&min...
Ribonucleotides and 7,8-dihydro-8-oxo-2′-deoxyguanosine (OG) are frequently incorporated into genomic DNA as non-canonical moieties; their local co-occurrence can lead to the formation of clustered DNA lesions (CDLs) which may not be susceptibl...
The structures, electron affinities and bond dissociation energies of BrO4F/BrO4F− species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-Br…O2…O2 complexes possess 3A' electronic state fo...
In this paper, we present a formulation of highly correlated Fock-space multi-reference coupled-cluster (FSMRCC) methods, including approximate triples on top of the FSMRCC with singles and doubles, which correct the electron affinities by at least a...
In this Density Functional Theory study, it became apparent that astaxanthin (ASTA) may form metal ion complexes with metal cations such as Ca+2, Cu+2, Pb+2, Zn+2, Cd+2 and Hg+2. The presence of metal cations induces changes in the maximum absorption...
In this study, we investigated the electronic properties and selective adsorption for CO2 of nickel boride clusters (NiB)n, (n = 1~10) using the first principles method. We optimized the structures of the clusters and analyzed their stability based o...
In this work, a computational study of a series of N-substitued-4-piperidones curcumin analogues is presented. The molecular structure of the neutral molecules and their radical anions, as well as their reactivity, are investigated. N-substituents in...
Silicon carbide (SiC) nanostructure is a type of promising field emitter due to high breakdown field strength, high thermal conductivity, low electron affinity, and high electron mobility. However, the fabrication of the SiC nanotips array is difficu...
At the nanoscale, it has been rather troublesome to properly explore the properties associated with electronic systems exhibiting a radical nature using traditional electronic structure methods. Graphene nanoflakes, which are graphene nanostructures...
Each cell in the human body is continually exposed to harmful external and internal factors. During evolution, cells have developed various defence systems, divided into enzymatic and non-enzymatic types, to which low-weight molecule antioxidants bel...
Recently, oriented external electric fields (OEEFs) have earned much attention due to the possibility of tuning the properties of electronic systems. From a theoretical perspective, one can resort to electronic structure calculations to understand ho...
The genome is continuously exposed to different harmful factors whose activity causes different types of lesions. On the other hand, during the DNA replication process, a ribonucleoside (rN) can be inserted more frequently than the occurrence of DNA...
In this computational study, we investigate the electronic properties of zigzag graphene nano-parallelograms (GNPs), which are parallelogram-shaped graphene nanoribbons of various widths and lengths, using thermally assisted occupation density functi...
Piton de la Fournaise is an active shield volcano located in the eastern area of the Réunion Island (Indian Ocean) whose activity is characterized by effusive and explosive episodes with the emission of scarcely differentiated magmas with most...
A process control agent is an organic additive used to regulate the balance between fracturing and mechanical kneading, which control the size of the as-milled particles. Tributyl phosphate (TBP) is evaluated to act as surface modifier of PbTe, and i...
During food intake, small amounts of antioxidants are absorbed and distributed to the extracellular matrix, from which they are made available to all types of cells. They protect against various free radicals generated in the extracellular and intrac...
The potency of urate, an abundant human plasma antioxidant, in preventing oxidative damage caused by the carbonate radical anion CO3•−, was studied using quantum chemical calculations. The influence of microhydration of CO3•−/CO...
As a naturally occurring anthraquinone pigment, chrysophanol (MHAQ) has attracted considerable attention in recent years owing to its efficient photosensitivity under the solar spectrum. Considering the successful use of time-dependent density functi...
Genetic information, irrespective of cell type (normal or cancerous), is exposed to a range of harmful factors, which can lead to more than 80 different types of DNA damage. Of these, oxoG and FapyG have been identified as the most abundant in normox...
Polyphenolic compounds are now widely studied using computational chemistry approaches, the most popular of which is Density Functional Theory. To ease this process, it is critical to identify the optimal level of theory in terms of both accuracy and...
The dA::dGoxo pair appearing in nucleic ds-DNA can lead to a mutation in the genetic information. Depending on the dGoxo source, an AT→GC and GC→AC transversion might be observed. As a result, glycosylases are developed during the evolution...
We have carried out a global search of systematic isomers for the lowest energy of neutral and Zintl anionic Zr-doped Si clusters ZrSin0/-/2- (n = 6–16) by employing the ABCluster global search method combined with the mPW2PLYP double-hybrid de...
Graphene with defects is a vital support material since it improves the catalytic activity and stability of nanoparticles. Here, a density functional theory study was conducted to investigate the stability, energy, and reactivity properties of NinPdn...
The genome is continuously exposed to a variety of harmful factors that result in a significant amount of DNA damage. This article examines the influence of a multi-damage site containing oxidized imino-allantoin (OXIa) and 7,8-dihydro-8-oxo-2′...
The genome—the source of life and platform of evolution—is continuously exposed to harmful factors, both extra- and intra-cellular. Their activity causes different types of DNA damage, with approximately 80 different types of lesions havi...
Coumarin derivatives have gathered major attention largely due to their versatile utility in a wide range of applications. In this framework, we report a comparative computational investigation on the optoelectronic properties of 3-phenylcoumarin and...
This paper theoretically simulated (using DFT and TD-DFT in N,N-dimethylformamide (DMF) solvent) the photodynamic properties of three non-metallic dye molecules with D-π-A1-π-A2 structure. The total photoelectric conversion efficiency (PCE) cou...
Advanced solar energy-harvesting devices, such as optical rectennas, typically use metal–insulator–metal diodes because of the ultrafast response of these diodes at high frequencies. However, the diode performance is limited by weak curre...
The genetic information stored in the nucleobase sequence is continuously exposed to harmful extra- and intra-cellular factors, which can lead to different types of DNA damage, with more than 70 lesion types identified so far. In this article, the in...
Fast, spark-free detection of hydrogen leaks is indispensable for large-scale hydrogen deployment, yet electronic sensors remain power-intensive and prone to cross-talk. Optical schemes based on surface plasmons enable remote read-out, but single-met...
Ferrihydrite is usually used as a remedy for arsenic (As)-contaminated soil due to its strong affinity and large specific surface area. However, its noncrystalline phase makes it unstable in long-term applications in the soil. In this study, a soil i...
To address the ecological risks associated with highly mobile hexavalent chromium [Cr(VI)], woody biochar was functionalized with hydrogen peroxide (H2O2) to develop a dual-phase remediation material (H-BC) for aqueous and soil environments. Batch po...
In this study, Mo/β-Ga2O3 vertical Schottky barrier diodes (SBDs) were fabricated using a sputtering process, and the electrical characteristics were evaluated as a function of post-annealing temperature. β-Ga2O3 is an ultra-wide bandgap se...