Showing papers in "Chemical Physics in 2015"

TL;DR: In this paper, a database of 20 accurate cycloreversion barrier heights of 5-membered heterocyclic rings is introduced, known as the CRBH20 database.

TL;DR: In this article, molecular dynamic simulations are employed to study the crystalline swelling behavior of montmorillonites (MMTs) with different interlayer Na + and Ca 2+ ion compositions, and the effect of temperature and pressure on the swelling behavior.

TL;DR: In this paper, a full set of cross sections for the vibrational ladder is obtained utilizing an accurate O 3 potential energy surface. And the relaxation time is derived based on the removal rate for the first excited vibrational level.

TL;DR: Wang et al. as mentioned in this paper proposed a simple wetting model to theoretically predict the apparent contact angle of a droplet on convex and concave spherical surfaces, which requires knowing the volume of the droplet, surface curvature and intrinsic contact angle.

TL;DR: In this article, the synthesis and characterization of silver-decorated titanium dioxide (TiO2:Ag) nanoparticles, as well as a discussion of their antimicrobial activity were reported.

TL;DR: In this paper, the authors used the DFT+U approach as a main tool and the Vienna ab initio Simulation Package (VASP) to reproduce both intrinsic n -type as well as p -type conductivity in concordance to results observed in real samples of SnO 2 material.

TL;DR: In this article, the pseudo Jahn-Teller effect was employed to explain the origin of the puckered structures of tetra-heterocyclic 1,2-diazetes, C 2 N 2 E 4, E = H, F, Cl, Br, and reveal the conditions of restoration of their planar configuration.

TL;DR: In this article, the first singlet excited states of tetra-tert-butyltetraoxa[8] circulene and dithieno[3,4-b: 3',4'-d]thiophene-annelated cyclooctatetraene can be assigned just for the S-0 -> S-1 transition which produces the next more intense vibronic satellite.

TL;DR: In this article, the structure of the paramagnetic center attributed to the EPR signal at g = 1.8-1.9 in tin (IV) oxide has been investigated.

TL;DR: In this article, a norm-preserving wavefunction interpolation (NPI) method is proposed for the accurate and efficient integration of the time-dependent Schrodinger equation in regions of rapidly varying time-derivative coupling (TDC), e.

TL;DR: In this article, the effects of polar solvents on the H-bond in a zwitterionic hydrogen phthalate derivative 1 were investigated by quantum mechanics/molecular mechanics molecular dynamics (MD) simulations.

TL;DR: In this article, the authors report changes in rice plant DNA in the proximity of single walled CNT (SWCNT) using molecular dynamics simulations, showing that the DNA experiences breaking and forming of hydrogen bonds due to unzipping of Watson-Crick nucleobase pairs and wrapping onto SWCNT.

TL;DR: In this paper, the adsorption of cystine molecules on pyrite surface via X-ray photoelectron spectroscopy was investigated and a comparative analysis revealed remarkable differences with respect to molecular adorption and surface chemistry induced by environmental conditions.

TL;DR: Using atomistic molecular dynamics simulation, it is demonstrated that in the presence of additional divalent salt, non-sequential base stacking and overcharging competes and affect single stranded DNA dynamics unlike a monovalent salt.

TL;DR: In this paper, the effect of hydrogen carbonate (HCO 3 − ) and cations (Na +, K + ) solvated in water were revisited according to high spectrally resolved Raman measurements.

TL;DR: In this article, the authors employed the multi-determinant SAC-CI computational method to determine the spin-forbidden transition from the 4 T 1 first excited to 6 A 1 ground state.

TL;DR: In this paper, the authors investigated hydrogen absorption/desorption performances of synthesized Zr−η2−(C2H2) and its ion and proposed a suitable hydrogen storage medium with reasonably good storage capacity and ideal average binding energy.

TL;DR: The lowest excited electronic states of the permanganate ion MnO 4 − were calculated using a hierarchy of coupled cluster response approaches, as well as time-dependent density functional theory as discussed by the authors.

TL;DR: In this paper, the photoisomerization process between 1,3-cyclohexadiene (CHD) and 1, 3,5- cishexatriene (HT) has been studied by nonadiabatic ab initio molecular dynamics based on trajectory surface-hopping approach with a full-dimensional reaction model.

TL;DR: In this article, the authors investigated the transport of water in hourglass-shaped nanopores using molecular dynamics simulations and obtained the maximized results for transport properties with geometric parameters, quantified as number flux and osmotic permeability.

TL;DR: In this article, the intermolecular interaction potentials of the dimers H2 H2 and H2 O2 were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3).

TL;DR: The role of polar molecules present at dielectric/semiconductor interfaces of organic field effect transistors (OFETs) has been assessed employing the electrostatic model put forward in a recently published paper.

TL;DR: In this paper, an attenuated total reflectance Fourier-transfer infrared spectroscopy (FTIR-ATR) was used to study the anti-multidrug resistance properties of the pyrimidine analog of fluphenazine (FPh-prm).

TL;DR: In this article, a combination of the GGA and the LDA+U approaches was used to obtain appropriate results due to the strong Coulomb repulsion between the highly localized 4f electrons of rare earth atoms.

TL;DR: In this article, the off-center displacement of Nb in octahedral clusters is explained in terms of the pseudo Jahn-Teller effect in NbO6, and the strength of this symmetry-breaking effect is determined by electron-vibrational coupling and by the HOMO-LUMO energy gap.

TL;DR: In this paper, a new amperometric sensor with three-electrode topology (platinum/solid polymer electrolytes/carbon) was developed to overcome limitations of standard solid NO 2 sensors based on inorganic materials.

TL;DR: In this paper, the temperature dependent stepwise deprotonation of 5,10,15,20,20-tetra( p -hydroxyphenyl)-porphyrin was investigated using photoelectron spectroscopy.

TL;DR: In this article, the effects of pressure and temperature on structural and thermodynamic properties of ice VII have been studied by using pathintegral molecular dynamics (PIMD) simulations, and the results of PIMD simulations are compared with those derived from a quasi-harmonic approximation (QHA) of vibrational modes, which helps to assess the importance of anharmonic effects, as well as the influence of the different modes on the properties of icetime.

TL;DR: In this article, CdSe x Te 1−x quantum dots with near infrared emission in the 700-750nm range were synthesized by wet chemistry technique. And the peak value of the two-photon absorption cross section was found to be ∼2400 GM at 1400-nm.

TL;DR: In this paper, the ground-state energies of one-electron homonuclear quasi-molecules for the nuclear charge number in the range Z = 1 - 100 at the chemical distances R = 2 / Z (in a.u.) are calculated.