Showing papers in "Computational and Theoretical Chemistry in 2023"

TL;DR: In this paper , the sensitivity and reactivity of pristine and doped fullerene C70 variants (including Al and Si) to the acrolein (AC) molecule were compared.

TL;DR: In this paper , the authors investigated B3O3 quantum dot via density functional theory (DFT) calculations as an antiviral drug carrier toward Foscarnet and proposed three stable orientations.

TL;DR: In this paper , the hydrogen-bonded complexes formed between the imidazol-2-ylidene and its heavier congeners C2H4N2T: (T = C, Si, Ge, Sn, Pb) have been optimized at the aug-cc-pVTZ level, and the nature of these complexes has been investigated by natural bond orbital (NBO), atoms in molecules (AIM) and energy decomposition analyses.

TL;DR: In this article , the structural, electronic, and optical properties of cubic fluoro perovskites XCuF3 (X = K, Rb) were examined using density functional theory as implemented in the CASTEP code.

TL;DR: In this paper , the effect of external electric field on molecular properties of dopamine was investigated using DFT and TD-DFT methods with B3LYP functional and 6-311++G(d,p) basis set.

TL;DR: In this article , the sensing capability of the recently synthesized aminated graphdiyne material (GDY-NH2) is explored towards Acetamide, benzamide, thioacetamide, and thiobenzamide via density functional theory (DFT) calculations.

TL;DR: In this article , the atomic configurations, adsorption properties, electronic structures, and optical characteristics of poisonous gases on Ga-doped AlN monolayer nanosheets from a physical perspective are revealed.

TL;DR: In this paper , the effect of external electric field (EEF) in enhancing the catalytic properties of endohedral fullerenes (Sc3[email protected]80 and Sc3[ email protected]68) for hydrogen evolution reaction (HER) using density functional theory was investigated.

TL;DR: In this paper , the authors compute the connection-based topological index (TI) of zinc-related MOFs such as zinc oxide and zinc silicate and compare them with each other on the basis of their computed results.

TL;DR: In this article , density functional theory calculations at the PBE-D2/DNP theoretical level were employed to study the bonding strength, geometries and some electronic properties of the dyads of phthalocyanines (MPcs), where M = 2H, Mn, Fe, Co, Ni, Cu, Zn).

TL;DR: The main objective of as discussed by the authors is to improve the kinetic properties and desorption temperature of MgFeH3 by applying different pressures with the help of the WIEN2k code.

TL;DR: In this article , the sensing mechanism of cyclic tetrapyrrole (CTPy) was explored for reliable detection of carbonyl sulfide, carbon disulfide, hydrogen sulfide sulfur monoxide, sulfur dioxide and sulfur trioxide using the DFT practice.

TL;DR: In this article , the enhanced hydrogen sulfide (H2S) gas adsorption on X (X = Cr, Ni, Al, C, Si, O, and S) doped boron nitride nanotubes (BNNT) through first-principle density functional theory calculations was investigated.

TL;DR: In this paper , five new molecules are fabricated by modifying the structure of recently synthesized benzothiadiazole core-based efficient acceptor molecule and evaluated in silico for their usage as acceptor molecules in OSCs.

TL;DR: In this paper , the ability of pure and boron-doped C24 fullerene-like nanocages to adsorb juglone (Jug) in gas phase, pentyl ethanoate and water was investigated.

TL;DR: In this paper , the stability and reactivity of Al-doped linear and quasi-linear carbon chains (Al1,2C2-70, ±) were computationally investigated using various reaction and binding energy parameters.

TL;DR: In this article , the authors used the imaginary part of the dielectric function to calculate the sharp plasmonic energy peak for the YC structure in the x-direction at 18.61 eV; also, the values of the Y2C, Y3C2, and Y4C3 in the y-direction are 13.40 eV, 11.98 eV and 10.14 eV respectively.

TL;DR: In this paper , the effect of neutron irradiation on the structure and thermal decomposition of α-RDX was studied, and the long-range order of the structure is almost unchanged, but the local structure is destroyed and the whole explosive has not reacted.

TL;DR: In this paper , the first benzothiazole-ratio probe, 4-(benzothiazol-2-yl)-2-hydroxy benzaldehyde (HBTA), dynamically tracks the concentration of malononitrile by showing its sensitivity to the two phases (organic and aqueous) of benzaldehyde.

TL;DR: In this article , the effect of the introduction of Cr, Ni and Mn atoms on the surface energy and work function of the Co (0001) surface is predicted, while the addition of Ni was beneficial to the improvement of surface oxidation resistance.

TL;DR: In this paper , a hybrid density functional theory (DFT) was applied to compute proton affinity (PA), ionization energy (IE), and global reactivity parameters for VOCs, which are widely regarded as the primary sources of taints and off-flavors in wine.

TL;DR: In this paper , the pyrolysis mechanism of HFO-1234yf/iso-butane mixture was studied by using density functional theory method and ReaxFF reactive force field.

TL;DR: In this article , three spirocyclic isatin derivatives with α-methylene-γ-butyrolactone cores, whose synthesis, experimental data and structural-activity relationships have been reported, were compared via computational methods, to compare their properties and biological action.

TL;DR: In this article , density functional theory (DFT) based computational assessments were done on sensing functions of an oxygen-decorated silicon carbide (O-SiC) nanocage particle for the adsorption of mesalazine (MLZ) drug.

TL;DR: In this article , the effects of 3-aminopropyltriethoxysilane (APTES) with different grafting modifications on the (1 0 0) surface of palygorskite (PAL) have been examined using the first principles method.

TL;DR: In this paper , the supramolecular arrangement for both polymorphs consists of the chloride anion participating in strong NH and OH intermolecular interactions as well as two weak CH ⋯ Cl intermolescular interactions, which generate an ionic tetramer.

TL;DR: In this paper , the theoretical aspect of reaction between 5,7-dinitroquinazoline-4-selenone and methylamine was explored by employing density functional theory (DFT) calculations.