Showing papers in "Computational and Theoretical Chemistry in 2019"

TL;DR: The interaction energies calculated at M05-2X/6-31++G (d, p) level of theory, suggest stronger interaction of cyanine dyes with DNA nitrogenous basis, and red shift in UV-Vis spectrum is obtained upon interaction with nucleic basis.

TL;DR: In this paper, the optoelectronic properties of four new acceptor-donor-acceptor (A-D-A) type non-fullerene acceptor molecules are evaluated for their potential use in organic solar cells.

TL;DR: The authors analytically solved the Klein-Gordon (KG) equation for two different potentials and derived the analytical expressions for the energy spectra for a 3 Σ u + state of the 7Li2 molecule.

TL;DR: In this paper, the interaction behavior and sensing ability of cyanogen chloride (CNCl) molecules on blue phosphorene nanosheet (βP-NS) were explored using first-principles calculation.

TL;DR: In this paper, the effect of donor strength on photovoltaic performance of Dye-sensitized solar cells (DSSCs) has been investigated and the results reveal that di-substitution of the donor moiety would be an efficient strategy to enhance JSC and VOC for better light to power conversion efficiency in DSSCs.

TL;DR: In this article, pristine antimonene nanosheet (SbNS), Sn and Te substituted SbNS as a base substrate for the adsorption of diethanolamine (DEA) and quaternium-15 (Q15) based on density functional theory (DFT) analysis.

TL;DR: In this article, the growth and dissociation process of methane hydrate in the presence of static/oscillation electric fields at T = 260 K and P = 100 K was examined.

TL;DR: In this article, the accuracy of the computed results using RS functionals depends on the range-separation parameter (ω) whose optimal values are not always known, and the differences in the ω for different solvents is statistically significant and gives insight into the polymer/solvent interaction.

TL;DR: In this paper, the authors explored the cytosine and guanine nitrogenous bases adsorption over pure and boron substituted graphyne (Gpn) nanosheet.

TL;DR: In this article, a graphdiyne nanotube (Gdn-NT) was used as a drug carrier for flutamide (FLU) drug to the infected target cell, which was used to cure prostate cancer.

TL;DR: In this article, the availability of volatile organic compounds with the help of violet phosphorene (VP) was detected using the ATK-VNL package to scrutinize the geometric and electronic attributes of VP, including band structure, electron density and projected density of states (DOS) spectrum.

TL;DR: In this paper, a new electrophilicity descriptor was developed based on the canonical ensemble model and the assumption that when a system begins to accept electrons from the surroundings, its chemical potential increases, tending to zero when the system is saturated with the maximum amount of charge.

TL;DR: In this paper, the van der Waals-corrected density functional theory calculations have been carried out to study the adsorption behavior of the tetrel-bonded complexes CO2∙∙ ∙N2, CO 2∙ ∼∙CO, CO2 ∙ ∼ ∙H2O and CO 2 ∙ ≥ ∙NH3 on graphene.

TL;DR: In this paper, the problem of electron-nuclear entanglement in time-dependent molecular wavefunctions, key quantities of quantum nonadiabatic molecular dynamics, is addressed.

TL;DR: In this article, a planar tetracoordinate carbon (ptC) or silicon (ptSi) atom was reported within Si3C2H2 elemental composition using density functional theory and coupled-cluster quantum chemical calculations.

TL;DR: In this article, the photoinduced dynamics of pyrrole is revisited employing the independent trajectory surface hopping methodology based on extended multi-state second order perturbation theory (XMS-CASPT2).

TL;DR: In this article, the physicisorption of oxoanions on un-doped and doped coronene was studied using density functional theory considering coronene as a model system.

TL;DR: In this article, the electronic structure and spectral-fluorescent properties of vinylogous positively solvatochromic merocyanines have been studied within the four-level scheme of electronic states using the DFT and TD-DFT computations.

TL;DR: In this article, the influence of the coupling between the external field and the Gaussian basis functions (GBFs) on the dynamics of the Variational Multi-Configurational Gaussian (vMCG) approach is explored.

TL;DR: In this paper, the authors change the lattice structure of Cs2AgBiBr6 by metal alloying with In and Sb elements and calculate their electronic and optical properties of the metal alloyed double perovskites using the first-principles methods.

TL;DR: Calculations on the S66x8 dataset of molecular complexes show that these local descriptors can reduce to one third the mean absolute error of DFT results at a virtually negligible computational cost.

TL;DR: In this paper, the authors used molecular dynamics simulations of Trp and small oligomers of (Py)n in aqueous solutions to study the interaction between polypyrrole and Trp.

TL;DR: In this article, three hole-transporting molecules S-O, S-S and S-Se are designed through introducing heterocyclic spacers into the silafluorene core of S101.

TL;DR: In this paper, the authors systematically investigated the mechanisms of C H bond activation in C2H4 by 6,4,2Nb metal atom using the automated reaction path search calculation with the mixed-spin Hamiltonian model.

TL;DR: In this paper, the authors investigated the catalytic activity of six oxygenated functional groups in GO for water splitting and found that the activation barriers for accepting and releasing a proton linearly correlated with the pKa of the functional groups.

TL;DR: In this article, the gas phase reaction of OH radical initiated O-toluidine (OTOD) oxidation is investigated at ROCBS-QB3, and different pathways for OH radical additions to the benzene ring sites and H-atom abstractions are explored in details.

TL;DR: In this paper, the early-time excited-state relaxation dynamics of two Osmium(II) compounds have been investigated by using TD-DFT based generalized surface-hopping dynamics simulation method in combination with the quantum mechanics/molecular mechanics (QM/MM) approach.

TL;DR: In this paper, a pseudospectral method based on a quadrature grid defined with a nonclassical polynomial basis set was employed to calculate the vibrational energy levels of H2, CO and NO modelled with the pseudoharmonic and Kratzer potentials in comparison with the more realistic Morse potential.

TL;DR: In this article, the authors present a view on the use of adiabatic and diabatic representations in describing spin-conserving electronically nonadiabatic processes using the Born-Huang ansatz.

TL;DR: In this article, the interaction of H2SO4 with boron compounds including BH3, BF3, BCl3 and B(OH)3 was studied computationally using the ωB97xD density functional.