Showing papers in "Computational and Theoretical Chemistry in 2020"

TL;DR: In this article, N-phenylaniline-based six new donor molecules (T1-T6) are quantum chemically explored and various parameters like frontier molecular orbital (FMO), density of states (DOS), transition density matrix (TDM) analysis, absorption maxima, reorganization energies of electron and hole, open circuit voltage (Voc), photophysical characteristics and charge transfer analysis have been estimated in order to understand the performance of newly designed molecules.

TL;DR: In this article, five non-fullerene π-conjugated acceptor molecules namely BTM1, BTM2, bTM3, bamm4 and bamm5 are designed from a 16.5% efficient acceptor molecule BTP-Cl.

TL;DR: In this article, a detail study was performed to get deeper understanding of fluorination impact on intermolecular coupling and intermolescular interactions and showed that fluorine substitution plays an important role to modify the charge distribution or electrostatic potential as well non-covalent interaction between molecules.

TL;DR: In this paper, the structure-property relationship and effects of end-capped units on D1-D4 are theoretically calculated and compared with reference molecule R. This theoretical designed model confirms that the endcapped unit modifications proves an efficient alternative solution in achieving the desired optoelectronic properties.

TL;DR: In this article, the possible interactions between some divalent heavy metals and chitosan/graphene oxide (Cs/GO) were studied by density functional theory (DFT) at B3LYP level with LANL2DZ basis set.

TL;DR: The motivations behind this initiative, how this has influenced the organisation of the authors' online meeting, and the benefits as well as the drawbacks of virtual meetings are highlighted.

TL;DR: In this article, the sensing results reveal the physisorption of analytes at the triangular portion of graphdiyne surface, showing that GA shows the highest interaction energy of −16.31 kcal/mol.

TL;DR: In this paper, the ability of graphdiyne nanosheet to detect target vapors is scrutinized and the stable conduct of the intended prime material is ascertained with the help of cohesive formation energy.

TL;DR: In this article, density functional theory calculations have been carried out to investigate the adsorption of methanol on the surface of Ga and Ge-doped graphene clusters and in order to explore the potential of doped graphene as a gas sensor.

TL;DR: In this paper, the density functional theory has been employed with standard functional B3LYP/6-311++G(d,p) with one-dimensional potential energy surface (PES) scan.

TL;DR: In this article, four A-D-A type of 2D conjugated molecules (M1-M4) were designed to find their opto-electronic properties, and the effect of end acceptor groups on absorption, energy level, charge transport, morphology, and photovoltaic properties of the designed molecules were investigated by TD-DFT B3LYP/6-31G basic level of theory and compared with reference molecule R.

TL;DR: In this article, the authors compared DLPNO-CCSD(T) and CCSD(T)/aug-cc-pVnZ (n = D, T and Q) level of theory for a series of hydrogen atom transfer reactions.

TL;DR: In this article, the electronic properties of pristine graphdiyne (GDY) and boron-doped graphdymys (BGDY) were studied by first-principles calculation.

TL;DR: In this paper, the reaction enthalpies and Gibbs free energies of chelation reaction between neutral (H2A) and mono-anionic (HA−) forms with [Fe(H2O)6]2+ and [Fe[H 2O]6]3+ were computed in aqueous phase by employing DFT method at the M05/6-311++G(3df,2p)//M05/ 6-311+G(d,p) level of theory.

TL;DR: In this article, a simple and rapid method, based solely on local energies densities calculations, is proposed to diagnose the bonding state, the polarizability and the deformation of the charge distribution.

TL;DR: In this article, the adsorption behavior of the prime substance blue phosphorene nanosheet (BPNS) with the pollutant vapours CO, CO2, NO and NO2 by utilizing ab-initio method is investigated.

TL;DR: In this paper, the adsorption of the NO molecule onto a perfect graphene-like ZnO monolayer (P-ZnO) or Al-doped monolayers (Al-ZNO) was studied through the first-principles DFT.

TL;DR: In this article, the static and dynamic NLO properties of Anthraquinone based (D-π-A) dyes are determined by using the density functional theory in ten different functionals.

TL;DR: In this paper, the bio-molecules (Asparagine, Lactate, and Putrescine) are taken as primary molecules and are admitted to interact with the two-dimensional nanomaterial by employing the density functional theory mode.

TL;DR: In this paper, the authors used gamma arsenene (GAs) nanosheets as a sensing substrate for vomiting agents, namely, diphenylchloroarsine (DA) and Diphenylcyanoarsines (DC) molecules, and investigated the interaction of vomiting agents on GAs nanosheet.

TL;DR: In this article, the authors investigated the solvent effects on the structures of neutral ammonia clusters from dimer to nonamer using the bee colony algorithm as implemented in the ABCluster code.

TL;DR: In this paper, the electronic sensitivity of pristine and Al-doped BC3 nanosheets toward a typical anticancer drug namely, 5-fluorouracil (5FU) was investigated using density functional theory calculations.

TL;DR: In this paper, the interaction of A-234 molecules with the pristine, Si, Ge, Sc doped and aminated C20 fullerene using density functional theory was investigated, and it was shown that the adsorption energy is small enough to provide short recovery time.

TL;DR: In this article, structural, electronic and optical properties of germanium clusters doped with palladium and platinum atoms MGen (M = Pd,Pt and n = 1-20) are investigated in the framework of the density functional theory.

TL;DR: In this article, the authors design four hydrogen storage materials, 6Li@B40, 6Ca@B 40, 6Sc@B41, and 6Ti@b40 composites and perform a comprehensive study on hydrogen adsorption and storage.

TL;DR: In this article, the authors deduced a general formula for information entropy of mixing, which is the change in information entropy when two or more molecules form an ensemble, and showed that the sign of this quantity depends on the sort and internal structure of the mixing molecules.

TL;DR: In this article, the electronic and nonlinear optical properties of synthesized Schiff bases were studied using UV-Visible spectrophotometry in ethanol to reveal low energy absorption indicating a low band gap, and the potentials of the systems as organic semiconductor with remarkable band gap stabilization in ethanol.

TL;DR: In this paper, the detection of organophosphate pesticides namely, malathion and ethyl parathion by e-Arsenene nanosheet (e-AsNS) is examined by applying the density functional theory method.

TL;DR: In this paper, a series of D-π-A type of molecules with central core of 9,9-dimethyl-9H-fluorene as donor linked by 6-fluoro-4-(prop-1-yn-1yl)benzo[1,2,5]thiadiazole as π-bridge to variable end group acceptor materials have been designed for organic solar cells (OSCs).

TL;DR: The inner shell hydration structures of zinc, cadmium and mercury ions were determined by means of Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBE) of density functional theory (DFT) calculations as discussed by the authors.