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...
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...
The oxidation of hydrocarbons of different structures under the same conditions is an important stage in the study of the chemical properties of both the hydrocarbons themselves and the oxidation catalysts. In a 50% H2O2/Cu2Cl4·2DMG/CH3CN syst...
Since high voltage transmission line towers or wind turbines structures are installed in high-altitude areas, it is essential to achieve a high overvoltage protection system against direct and indirect lightning strikes collisions. The lightning curr...
The effect of hydrogen bonds around the active site of Anabaena [2Fe-2S] ferredoxin (Fd) on a vertical ionization potential of the reduced state (IP(red)) is examined based on the density functional theory (DFT) calculations. The results indicate tha...
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...
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...
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...
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...
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...
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...
Oxidatively generated damage to DNA frequently appears in the human genome as the effect of aerobic metabolism or as the result of exposure to exogenous oxidizing agents, such as ionization radiation. In this paper, the electronic properties of singl...
The COVID-19 pandemic forced the accessibility, social gathering, lifestyle, and working environment to be changed to reduce the infection. Coronavirus spreads between people in several different ways. Small liquid particles (aerosols, respiratory dr...
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...
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...
To describe the molecular electronic structure of nucleic acid bases and other heterocycles, we employ the Linear Combination of Atomic Orbitals (LCAO) method, considering the molecular wave function as a linear combination of all valence orbitals, i...
High-density nitrogen plasma was produced using a high-power pulsed power modulator to sputter titanium targets for the preparation of titanium nitride film. The high-power pulsed sputtering discharge unit consisted of two targets facing each other w...
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...
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...
The ICARUS experiment is part of the Short-Baseline Neutrino program at Fermilab and aims to search for the possible existence of sterile neutrinos in the O (1 eV) mass range, addressing anomalies observed by the LSND and MiniBooNE experiments. The I...
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 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...
A set of theoretical atomic radii corresponding to the principal maximum in the radial distribution function, 4πr2R2 for the outermost orbital has been calculated for the ground state of 103 elements of the periodic table using Slater orbitals. The s...
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...
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...
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...
Cyclic methylsiloxanes D4, D5, D6 (also called cyclic silicones) are widely used in various dermatological products and cosmetics, both for children and adults. As a result of their unique physicochemical properties, the production of cyclic methylsi...