Showing papers in "Computational and Theoretical Chemistry in 2014"

TL;DR: Grimme et al. as mentioned in this paper presented a simplified time-dependent density functional theory approach (sTD-DFT) that allows fast computation of electronic ultraviolet (UV) or circular dichroism (CD) spectra of molecules with 500-1000 atoms.

TL;DR: The algorithms for constructing Natural Atomic Orbitals (NAOs) from a reduced one-particle density matrix as well as for Natural Population Analysis (NPA) are reviewed and their novel independent cross-platform open-source implementation on Java platform, a JANPA package, is presented.

TL;DR: In this paper, the authors exploit a number of recent developments including a time-dependent approach to the computation of vibronic spectra that provides fully converged line shapes at finite temperature accounting for both Duschinsky and Herzberg-Teller effects, and the state-specific implementation of Polarizable Continuum Model (PCM).

TL;DR: In this paper, the structural and electronic properties of sulfur and nitrogen dual-doped graphene were analyzed. And the formation energy of the dualdoped graph was found to be 1.36eV smaller than the sum of the formation energies of the two classes.

TL;DR: In this paper, it was shown that reactions of methyl α, p-dinitrocinnamate with vinyl-alkyl ethers are of a polar nature, and zwitterionic structures may arise during their course.

TL;DR: In this article, a calix[4]pyrrole-based anion receptor that uses supplementary binding facility from tetrel bonding was designed and characterized using NCI plot that is based on the electron density and its derivatives and enables identification and visualization of non-covalent interactions efficiently.

TL;DR: In this paper, the authors used IEF-PCM B3LYP/6-311++G ∗∗ method in benzene and water to identify the thermodynamically preferred mechanism and OH group in the two solvents and describe the solvent effect on the homolytic and heterolytic cleavage of OH groups in studied flavonoids.

TL;DR: In this paper, the electron density at the critical points of the pnicogen and dihydrogen bond critical points can be regarded as a good descriptor of the degree of cooperative effects.

TL;DR: In this paper, the tetrel bond and C H⋯O hydrogen bond were shown to have a positive cooperative effect in F2XO⋲HCN⋮HCN due to the polarization interaction.

TL;DR: In this paper, the authors studied the performance of a pair natural orbital (PNO) expansion for the description of partially or dominantly doubly excited states within a response theory framework.

TL;DR: In this paper, minimum energy structures, conical intersections, intersystem crossings, minimum energy paths, and spin-orbit couplings were discussed along the potential energy profiles, in order to investigate the efficiency of the nonadiabatic deactivation pathways from the initially populated state S2 1 ( n S π ∗ ), which can be useful to rationalize the absence of fluorescence and the population of the lowest triplet state.

TL;DR: In this paper, the electronic structure of surface Pt is tuned after alloying Pt with non-noble transition metals, thus leading to enhancement of the electrocatalytic activity of Pt-M alloys for the ORR.

TL;DR: In this article, the influence of polarization effects from a surrounding medium on the excitation energies of a chromophore was investigated using a combined molecular dynamics and polarizable embedding time-dependent density functional theory (PE-TD-DFT) approach for chromophores in proteins and in homogeneous solvents.

TL;DR: In this paper, the structural stability, electronic properties and adsorption characteristics of NO2 on TeO2 nanostructures were studied using density functional theory using B3LYP/LanL2DZ basis set.

TL;DR: In this article, the second-order polarizability of dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands have been calculated by using density functional theory.

TL;DR: In this paper, a joint experimental and computational study on a series of β-carboxy-corroles, both in free-base and in copper complexes form, is presented to understand by means of high-level DFT and TDDFT calculations the reasons for the low photovoltaic performances obtained for these dyes when employed in dye-sensitized solar cells.

TL;DR: In this article, surface hopping simulations of the photodynamics of azobenzene excited in the π → π ∗ band, in vacuo and in two solvents of different viscosity are presented.

TL;DR: In this article, the authors explored hydrogen adsorption on Ti-decorated graphyne under different external electric fields by first-principles calculations, and they found that the most favorable site of the Ti atom is the hollow site of a 12-C hexagon.

TL;DR: In this article, the effect of functionalization of MOF with halogen atoms is investigated and it is found that only MOF functionalized with four Cl and Br atoms improve the hydrogen binding energy.

TL;DR: In this article, a series of D-A-A type small molecules derived from the synthesized donor DTDCTB and with different heterocyclic bridges were designed and characterized by using density functional theory (DFT) and time-dependent DFT calculations.

TL;DR: In this paper, the decarbonylation, decarboxylation and demethylation reactions of various phenylic lignin model compounds were theoretically investigated by using density functional theory methods at B3LYP/6-31G++(d,p) level.

TL;DR: In this paper, the absorption spectra of [Ir(ppy) 3 ] and [Ir (ppy) 2 (CO)Cl] have been calculated by means of TD-DFT methods based on optimized structures, including spin-orbit coupling.

TL;DR: In this article, the structure and intersegmental interactions in segmented thermoplastic copolymers were studied by density functional theory (DFT) method at B3LYP and M06-2X/6-31g(d,p) levels.

TL;DR: In this paper, the conformational behavior and thermodynamics of alizarin scavenging action were investigated at the M06-2X/6-311++G(d,p) and M06 2X/cc-pVTZ levels of theory in the gas phase and water solution.

TL;DR: In this article, the coordination-insertion mechanism of ring-opening polymerizations (ROP) was investigated using hybrid density functional theory at the B3LYP level with a mixed basis set.

TL;DR: In this paper, the authors investigated conformational preferences, tautomerism, acid base properties, interaction with explicit water solvent molecules as well as its hydrolysis in acidic medium.

TL;DR: In this paper, an extension of MBGFT to complex environments, using a Quantum Mechanics/Molecular Mechanics framework, is presented to evaluate the optical properties of the retinal protonated Schiff base (RPSB) chromophore in rhodopsin, the protein responsible for dim light vision in the vertebrates.

TL;DR: In this article, new derivatives have been designed by bridge elongation and push-pull strategy from 4,6-di(thiophen-2-yl)pyrimidine with the aim to enhance electronic and charge transport properties.

TL;DR: The test cases reported in this contribution clearly show that the cLR-CC-PCM method is able to estimate transition energies in very close agreement with the SS formalism at a cost that is similar (in fact, slightly smaller) than the LR formalism.

TL;DR: In this paper, the mutual influence of closely-located N and S donor sites was studied from the viewpoint of mutual influence energy in alkenylthioquinolines-diiodine complexes with conformationally flexible Salkenyl fragments.