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Showing papers in "Computational and Theoretical Chemistry in 2022"


Journal ArticleDOI
TL;DR: In this paper , the use of boron nitride nanosheets (BNNS) and its aluminum and gallium doped derivatives as sensors for dichlorosilane (C 3 H 7 NO 3 ) gas molecule was studied by employing the B3LYP-D3 model with the 6-311G(d) basis set as well as the PBE0, ωB97XD, and M06-2X functionals.

31 citations


Journal ArticleDOI
TL;DR: In this paper , the efficacy of polyoxometalate (POM) compound as an adsorbent for the following pollutant gases CO, CO 2 , H 2 S, NH 3 , NO, NO 2 , and SO 2 .

25 citations


Journal ArticleDOI
TL;DR: The structural, electronic, optical, and elastic properties of cubic inorganic-perovskites CsSnX3 (where X = I, Br, Cl) based on Sn were investigated using a Density Functional Theory (DFT) based Cambridge Serial Total Energy Package (CASTEP) code with Ultrasoft Pseudo-Potential (USP) plane-wave and Perdew-Burke-Ernzerhof (PBE) exchange-correlation function of the Generalized Gradient Approximation (GGA) as mentioned in this paper .

23 citations


Journal ArticleDOI
TL;DR: In this article , stable structures, adsorption analysis, charge transfer and electronic properties of defective, pristine, Phosphorus doped, Boron-phosphorus co-doped ArGNRs are studied using first principles calculations combined with density functional theory.

18 citations


Journal ArticleDOI
TL;DR: In this article , a detailed comparative study on the transition metal doped calix-4-pyrrole was carried out to determine the optical, electronic, and non-linear optical properties, as well as to synthesize some thermodynamically stable complexes.

18 citations


Journal ArticleDOI
TL;DR: In this article , a comprehensive analysis of the electronic characteristics of pyrrole interacting with metal atoms by combining DFT simulations with a literature review is reported. But the results of the analysis are limited to the case of Ag4-Ni2 and Ag5-Pyrrole.

17 citations


Journal ArticleDOI
TL;DR: In this paper , the adsorption of nitrogen and sulfur-containing gaseous molecules on inorganic oxide nanocages is analyzed through DFT simulations, and the results show that the molecules strongly bind with the Ca12O12 nanocage.

17 citations


Journal ArticleDOI
TL;DR: In this paper , the authors used θ-phosphorene nanosheet as a superior sensing element to detect acetophenone and benzophenone at room temperature, and showed that the structural firmness and dynamical stability of the nanosheets are confirmed with the support of cohesive formation energy and phonon bands spectrum.

15 citations


Journal ArticleDOI
TL;DR: In this article , the 2-Acetyl-gamma-butyrolactone (2-AgBL) was characterized by quantum computational studies with DFT approaches, and a relaxed PES scan was employed to determine the order of stability conformations in the vacuum and aqueous phases, and then dimerization for the stable conformer was done in water phase.

14 citations


Journal ArticleDOI
TL;DR: In this paper , the Optoelectronic properties of all the investigated molecules are analyzed computationally by employing the DFT method with CAM-B3LYP functional at a 6-31G (d, p) basis set.

14 citations


Journal ArticleDOI
TL;DR: In this paper , a systematized analysis of the electronic as well as the nonlinear optical properties of carbon nitride (C2N) doped with superalkali (Li3O) has been investigated through density functional theory (DFT) methods of B3lyP, LC-BLYP, and CAM-B3LYP at 6-31G (d,p) basis set.

Journal ArticleDOI
TL;DR: In this paper , the adsorption of nitrogen and sulfur-containing gaseous molecules on an organic aza-macrocyclic hexaazabipyH2 (HA) is analyzed through DFT simulations.

Journal ArticleDOI
TL;DR: In this paper, the interaction of Ag/Au clusters with 3,7-dihydropurine-2-thione (DPT) is studied by quantum chemical computations to find best geometries of the investigated model and descriptors.

Journal ArticleDOI
TL;DR: In this article , the interaction of Ag/Au clusters with 3,7-dihydropurine-2-thione (DPT) is studied by quantum chemical computations to find best geometries of the investigated model and descriptors.

Journal ArticleDOI
TL;DR: Theoretical analysis on FT-IR and FT-Raman has been done using vibrational spectroscopy with DFT method along with 6-311++G(d,p) as a basis level as mentioned in this paper .

Journal ArticleDOI
TL;DR: In this article , the theoretical investigation of NaSrF3 fluoro-perovskite is carried out using ultra-soft pseudo-potential USP plane wave and Perdew Burke Ernzerhof (PBE) exchange-correlation functional of Generalized Gradient Approximation with the help of the density functional theory-based Cambridge Serial Total Energy Package (CASTEP) code.

Journal ArticleDOI
TL;DR: In this paper , the authors used CH1007 as a reference molecule (R) and developed four new acceptor materials (CF1-CF4) derived from CH1007 based on the tuning of the end-capped and π-linker units within the conjugated framework.

Journal ArticleDOI
TL;DR: In this paper , a stable compound (CdYF 3 ) comprehensive analysis is predicted by the density functional theory (DFT) framework within the generalized gradient approximation (GGA).

Journal ArticleDOI
TL;DR: In this article , the stable geometry of 4-8 arsenene nanotubes (4-8 AsNT) is ascertained based on formation energy of −4.862 eV/atom.

Journal ArticleDOI
TL;DR: In this article , nine mononuclear Ru, Rh and Ir half sandwich complexes used in dye-sensitized solar cells containing the phenyl hydrazone functionality and N,N chelating sites were studied at DFT/B3LYP/SDD/6-31+G(d,p) level of theory.

Journal ArticleDOI
TL;DR: In this article , the authors used zigzag γ-arsenene nanoribbon (γ-AsNR) as a chemical sensor for the detection of methylcyclohexane and methyl methacrylate emitted from the rubber footwear industries.

Journal ArticleDOI
TL;DR: In this article , the authors used wave function analysis to determine the type of intermolecular interactions, including natural bond orbital (NBO), non-covalent interactions (NCI), and quantum theory of atoms in molecules (QTAIM) using B3lyP-D3/6-311G(d) model chemistry.

Journal ArticleDOI
Lihua Yuan1
TL;DR: In this paper , a simple structure of porous boron-nitride-carbon (PBNC) monolayer is designed based on porous graphene (PG), and electronic properties and hydrogen adsorption properties of PBNC have been studied by using first principles.

Journal ArticleDOI
TL;DR: In this paper , the structural stability and electronic properties of zeta phosphorene (ζ-PNS) were studied based on density functional theory and the energy band gap was found to be 1.337 eV.

Journal ArticleDOI
TL;DR: In this article, four acceptor-donor-acceptor (A-D-A) type of ADA donor molecules have been designed with π-conjugated rigid tetrahedral geometry in which aromatic ring of three units combined around boron atom bearing a macrocycle core with perpendicular axial ligand.

Journal ArticleDOI
TL;DR: In this article , four small molecule acceptors (SMAs), R1, R2 , R3 , R4 , and R4 were designed with an A 2 -D-A 1 −D-D −A 2 configuration by replacing the terminal acceptor A 2 in reference molecule BT-dIDT with some influential acceptor groups for the exploration of their optoelectronic characteristics.

Journal ArticleDOI
TL;DR: In this article , the feasibility of detecting halomethanes containing CH 3 F, CH 3 Cl, and CH 3 Br onto the exterior surface of inorganic-based nanocages X 12 Y 12 (X = B, Al, Ga, and Y = N, P, As) was investigated using a density functional theory.

Journal ArticleDOI
TL;DR: In this article , four acceptor-donor-acceptor (A-D-A) type of ADA donor molecules have been designed with π-conjugated rigid tetrahedral geometry in which aromatic ring of three units combined around boron atom bearing a macrocycle core with perpendicular axial ligand.

Journal ArticleDOI
TL;DR: In this paper , the adsorption properties of air polluting carbocyclic and heter-cyclic VOCs such as toluene, p-xylene and indole onto pristine/defected nanographene (with and without dopants) are investigated using density functional theory (DFT).

Journal ArticleDOI
TL;DR: In this paper , four new molecules with an A-D-A architecture were derived from the heptacyclic fused ringed indacenodithienithienothiophene core of the reference molecule by substituting various effective acceptor moieties in its structure.