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Showing papers in "Chemical Physics in 2018"


Journal ArticleDOI
TL;DR: In this paper, a revised form of the Langmuir isotherm model is proposed to describe adsorption and desorption processes in condensed phases, which provides a theoretical background for universal calculation of the adorption thermodynamic parameters.

181 citations


Journal ArticleDOI
TL;DR: In this paper, the hydrogen storage behavior of alkali and alkaline-earth metal (AM) atoms decorated C24 fullerene was investigated by using density functional theory (DFT) study.

75 citations


Journal ArticleDOI
TL;DR: In this paper, it was shown that the Herman-Kluk propagator is free from the zero-point energy leakage, that is artificial redistribution of energy from the modes with high frequency and thus high ZPE to those with low frequency and ZPE due to classical equipartition.

34 citations


Journal ArticleDOI
TL;DR: In this paper, the electronic properties of bare stanene nanotube and the adsorption properties of TMA and n-BA molecules were studied using density functional theory with non-equilibrium Green's function.

31 citations


Journal ArticleDOI
TL;DR: In this paper, the relativistic energy eigenvalue relation has been reduced to the non-relativistic one in the nonlinear limit, where the Klein-Gordon equation is solved in the presence of General Molecular potential (GMP).

29 citations


Journal ArticleDOI
TL;DR: In this paper, an on-the-fly ab initio extended thawed Gaussian approximation was proposed for vibrationally resolved electronic spectra of the phenyl radical and benzene.

29 citations


Journal ArticleDOI
TL;DR: In this article, a facile single-step method for the room-temperature synthesis of gold nanoparticles (Au-NPs) coated with cationic surfactant, Cetyltrimethylammoniumbromide (CTAB), was reported.

28 citations


Journal ArticleDOI
TL;DR: A method to use the Hamiltonian matrix directly in the phase estimation algorithm by using an ancilla based framework and may eliminate the necessity of matrix exponential for thephase estimation algorithm and therefore provide an efficient way to estimate the eigenvalues of particular Hamiltonians.

28 citations


Journal ArticleDOI
TL;DR: Non-linear autoregressive neural networks are adopted to generalize time series of expectation values of observables of interest in open quantum systems to demonstrate that initial data of simulated open-system dynamics contain sufficient knowledge regarding its future propagation.

28 citations


Journal ArticleDOI
TL;DR: In this article, the anomalous diffusion exponent was derived from the non-integer order of the time-fractional diffusion equation that describes the methanol anomalous transport through the solid media.

22 citations


Journal ArticleDOI
TL;DR: In this article, a five-state multimode non-adiabatic dynamics has been performed on NO 3 by constructing accurate diabatic potential energy surfaces (PESs) in vibronically coupled manifold using beyond Born-Oppenheimer (BBO) theory.

Journal ArticleDOI
TL;DR: In this paper, a chiral N-trifluoroacetylated α -aminoalcohols (TFAAAs) were used to gelate various organic solvents and water in very low concentrations ( ∼ 10 - 3 ǫM).

Journal ArticleDOI
TL;DR: In this article, the authors analyzed the exciton dynamics in Photosystem I from Thermosynechococcus elongatus using the distributed memory implementation of the hierarchical equation of motion (DM-HEOM) for the 96 Chlorophylls in the monomeric unit.

Journal ArticleDOI
TL;DR: Hierarchical flower-like cobalt tetroxide (Co3O4) was successfully synthesized via a facile precipitation method in combination with heat treatment of the cobalt oxalate precursor as mentioned in this paper.

Journal ArticleDOI
TL;DR: Graphene sheets as nanostructured membranes with various functional groups (fluorine or hydrogen atoms) and different pore sizes were studied to separate nitrate anions from water molecules using molecular dynamics simulation method.

Journal ArticleDOI
TL;DR: In this article, the authors compared the accuracy of three multiple Davydov Ansatze models, namely, the multi- D 1, the multilayer multi-figuration time-dependent Hartree method, and the multiple- D 2, in describing the population dynamics of the spin boson model, by a detailed comparison with numerically exact (multilayer) multiconfiguration.

Journal ArticleDOI
TL;DR: In this paper, a Linear Vibronic Coupling model was proposed for the absorption spectrum of Cytosine in gas phase and the relation between spectral features and the ultrafast internal conversions among its excited states.

Journal ArticleDOI
TL;DR: A van ’t Hoff analysis of the tilt and bending moduli reveals that both modes act as entropic springs and that enthalpy favors nonzero tilt, perhaps heralding the spontaneous lipid chain tilt of the gel phase at lower temperatures.

Journal ArticleDOI
TL;DR: In this paper, the two-dimensional chromium oxide fluoride CrOF sheet was studied based on density functional theory and it was shown that the CrOF is an intrinsic ferromagnetic semiconductor.

Journal ArticleDOI
TL;DR: In this paper, a photoexcited molecule in a condensed phase is described by two-dimensional adiabatic ground and excited potential energy surfaces that are coupled to heat baths.

Journal ArticleDOI
TL;DR: In this paper, the double-sphere method was used to calculate the HSPs of eight ionic liquids with different combinations of cations and anions in organic solvents.

Journal ArticleDOI
TL;DR: In this paper, the structural basis of anion binding with urea and thiourea substituted calixarenes (1, 2, and 3) was provided for calculating binding energies with receptor 1, 2 and 3 followed by their marked IR vibrations.

Journal ArticleDOI
TL;DR: In this paper, the authors described the quantum dynamics of electron transfer between redox pairs at finite temperature using an approach based on Thermo-Field Dynamics theory, treating temperature effects in the Hilbert space without introducing the Liouville space.

Journal ArticleDOI
TL;DR: In this paper, natural biomaterials, which were firstly extracted and processed from orange peel, were used as an active layer for fabricating an environment-friendly and sustainable nonvolatile memory device with Ag/Orange peel/FTO sandwich structure.

Journal ArticleDOI
TL;DR: In this paper, a simple way to incorporate a molecule-field interaction into non-adiabatic molecular dynamics is presented, which makes possible integrated simulation of the photoexcitation and the ensuing photodynamics, providing accurate initial conditions that are specific for the particular wave-length and duration of the laser pulse.

Journal ArticleDOI
TL;DR: In this article, a new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N′-bis(salicylidene)-p-phenylenediamine (p-BSP) including the single and double ESIPT processes has been proposed using the time-dependent density functional theory (TDDFT) method.

Journal ArticleDOI
TL;DR: The surface enhanced Raman scattering (SERS) has been reported as a fast and sensitive analytical method in the trace detection of the two most commonly known synthetic cannabinoids AMB-FUBINACA and alpha-pyrrolidinovalerophenone (α-PVP).

Journal ArticleDOI
TL;DR: In this paper, the effect of substituent position on the photophysical pathway of both structural isomers is investigated with time-resolved photoelectron spectroscopy on 4-thiouracil.

Journal ArticleDOI
TL;DR: In this article, the authors studied the out-of-equilibrium quantum dynamics of a bosonic Josephson junction with long-range interaction by solving the time-dependent many-body Schrodinger equation numerically accurately using the multiconfigurational timedependent Hartree method for bosons.

Journal ArticleDOI
TL;DR: In this article, the Fourier spectra obtained from the analysis of the signal beating at specific coordinates in 2D maps with resonant and non-resonant Raman spectra are compared to identify the vibrational modes more strongly coupled with the electronic transition.