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Showing papers in "Computational and Theoretical Chemistry in 2021"


Journal ArticleDOI
TL;DR: Shermo as discussed by the authors is a stand-alone, versatile and flexible code named Shermo for calculating various thermochemistry data, which is compatible with various mainstream quantum chemistry codes, and has many unique advantages: the output information is very clear and easy to read; thermodynamic quantities can be fully decomposed to contributions of various sources to gain a deeper insight.

232 citations


Journal ArticleDOI
TL;DR: In this paper, the chlormethine (CM) drug adsorption on C24, B12C6N6 and B12N12 nanocages has been investigated by using density functional theory at B3LYP/6-31G(d,p) method.

57 citations


Journal ArticleDOI
TL;DR: In this article, a multiscale computational analysis is performed to understand the impact of structural modification through electron-deficient group substitution on the electronic and molecular behavior of small molecule acceptors.

55 citations


Journal ArticleDOI
TL;DR: In this paper, four π-conjugated donor compounds, namely DR3TBDTC-M1, DR3tBDTCM-M2 and DR3TC-MC-M3, were formulated and studied to enhance the charge transfer properties in organic materials.

54 citations


Journal ArticleDOI
TL;DR: In this article, the authors examined the flow of Maxwell nanoliquid embedded with SWCNT/MWCNT over a stretching sheet with the consideration of thermal radiation and magnetic dipole, and the reduced ODEs were numerically solved using Runge-Kutta Fehlberg 45 order (RFF 45) method with the aid of shooting scheme.

46 citations


Journal ArticleDOI
TL;DR: In this paper, five new donor molecules were designed by structural tailoring of the already experimentally synthesized POBDT-4Cl, namely BDTM1, BDTM2, BDM3, BDMM4, BDMT5, and BDTM6.

44 citations


Journal ArticleDOI
TL;DR: In this article, structural, wave functional, electronic and charge transfer properties of 8-Quinolinesulfonamide were investigated by making the use of DFT tools Gaussian 16 W and Gauss View 6.

36 citations


Journal ArticleDOI
TL;DR: In this article, a quantum chemical analysis of four star-shaped anisotropic acceptor molecules (A1-A4) having acceptor-acceptor- acceptor′-acceptors (A-A′-A) architecture has been performed for solar cell applications.

34 citations


Journal ArticleDOI
TL;DR: In this paper, it was shown that the average local ionization energy on a molecular surface alone alone often does not locate the most energetic electrons, and that the HOMO alone does not take explicit account of the fact that any molecular site has a significant probability of being occupied by electrons in lower lying, less energetic molecular orbitals.

34 citations


Journal ArticleDOI
TL;DR: In this article, four newly developed A-D-A (Acceptor-Donor-Acceptor) type electron accepting compounds named as V1, V2, V3, and V4 are planned for organic solar cells to study their optoelectronic characteristics.

32 citations



Journal ArticleDOI
TL;DR: In this paper, four novel (A2- ǫ-A1-D-A 1-A2) type molecules namely NIDCS1, NIDC2, NIDS3, and NIDS4 having central donor core (1,4-dimethoxybenzene) and endcapped bis(2-(5-(4-(N-(2-ethylhexyl)1,8-naphthalimide)yl) acceptors linked via thiophene spacer have been designed.

Journal ArticleDOI
TL;DR: In this article, the adsorption rates of the bromochlorodifluoromethane (CBrClF2) molecule onto the outer surfaces of pristine, Al, Ga, P, and As-doped boron nitride nanotubes are investigated.

Journal ArticleDOI
TL;DR: In this article, the feasibility of detecting diazomethane (CH2N2) in the gas phase by adsorption onto the exterior surface of inorganic-based X12O12 (where X can be Be, Mg, or Ca) nanocages is investigated using DFT.

Journal ArticleDOI
TL;DR: In this article, the adsorption of alkali and alkaline earth ions onto the exterior surface of inorganic nanocages X12Y12 (X = B, Al, Ga and Y = N, P, As) was investigated by using the density functional theory.


Journal ArticleDOI
TL;DR: In this paper, the electronic, thermoelectric and optical properties of cubic CsMgX3 (X = Cl, Br) are performed using full potential augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) and modified Becke-Johnson approximation as exchange correlation potentials.

Journal ArticleDOI
TL;DR: In this article, the optoelectronic properties of four new acceptor molecules (PA1-PA4), configured according to the A-D-C-D A scheme, were studied after the modification of the recently synthesized molecule R (IEICO-4F), which exhibited the highest value of Voc (2.73) among all designed molecules to PTB7-Th donor material.

Journal ArticleDOI
TL;DR: In this paper, the Nikiforov-Uvarov (NU) method was applied to calculate the bound state energies for two diatomic molecules such as Carbon(II)Oxide (CO) and Scandium Flouride (ScF) using a new potential model called Mobius Square Plus Screen Kratzer potential (MSPSKP).

Journal ArticleDOI
TL;DR: In this article, the geometric stableness and electronic properties of square-octagon arsenene nanosheet (O-AsNS) were studied in the density functional theory framework.

Journal ArticleDOI
TL;DR: In this article, first-principles calculations based on DFT have been carried out to investigate the adsorption behavior of cisplatin (CP) drug on the pristine BN, Al-doped BN (AlBN), and Ga-Doped Bn (GaBN) nanosheets in gas and water media.

Journal ArticleDOI
TL;DR: In this paper, different functionals including B3lyP, MPW1PW91, WB97XD, CAM-B3LYP with 6-31G basis set were employed on reference molecule using density functional theory for the determination of best functional and then, all the designed molecules were optimized both in ground and excited state using selected functional.

Journal ArticleDOI
TL;DR: In this paper, the authors simulate flow of Reiner-Philippoff fluid over a stretching sheet and develop entropy generation and energy communication with the help of thermodynamic second and first laws.

Journal ArticleDOI
TL;DR: In this article, a series of newly synthesized nanoCars possessing a permanent dipole moment that makes them able for a controlled surface movement (by electric field gradient from a scanning probe microscopy tip) is ab initio explored as corrosion inhibitors.

Journal ArticleDOI
TL;DR: In this article, the effect of selenium decoration on the interaction of ciclopirox drug molecule with B12N12 was investigated using density functional theory (DFT) calculations.

Journal ArticleDOI
TL;DR: In this paper, the structural, elastic, electronic, and thermoelectric properties of KLaX half Heusler compounds have been studied using the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT).

Journal ArticleDOI
TL;DR: In this article, the structural firmness of delta phosphorene nanosheet (del-PNS) was determined and the adsorption behavior of hazardous halogenated compounds such as trichloropropane (TCP) and tetrachloroethylene (TCE) was investigated based on the density functional theory.

Journal ArticleDOI
TL;DR: In this paper, the authors demonstrate the adsorption performance of tetracyclic oligopyrrole (CTPy) towards NH3 and nitrogen halides including NF3, NCl3 and NBr3.


Journal ArticleDOI
TL;DR: In this article, the effect of Pd and Pt atoms on the adsorption properties of graphene toward CO, H2S, and SO2 gas molecules was investigated using the density functional theory.