Showing papers in "Chemical Physics Letters in 2014"

TL;DR: In this article, the authors define the ideal scaling relation characterizing the most active catalyst possible, and show that it is theoretically possible to have a low pressure, low-temperature Haber-Bosch process.

TL;DR: In this paper, the van der Waals interactions between gas molecules and MoS2 were investigated and it was shown that only NO and NO2 can bind strongly to MoS 2 sheet compared to other gas molecules, in line with experimental observations.

TL;DR: In this article, the photoluminescence properties of B-doped graphene quantum dots (B-GQDs) for the first time have been presented, having prepared the B-GQLDs by chemical scissoring of BQLD generated by arcdischarge in gas phase.

TL;DR: In this article, a plasma assisted synthesis of transition metal dichalcogenide (TMD) thin films without the need for highly elevated temperatures has been reported, demonstrating the potential of 2D TMD films for sensing applications.

TL;DR: MoS 2 has attracted great attention because of their novel properties such as the presence of a direct bandgap, good field effect transistor characteristics, large spin-orbit splitting, intense photoluminescence, catalytic properties, magnetism, superconductivity, ferroelectricity and several other properties with potential applications in electronics, optoelectronics, energy devices and spintronics.

TL;DR: In this article, the authors demonstrate that mechanical stiffness and strength values predicted with MD using ReaxFF show close agreement with experiment, despite the inherently large time-scale differences between experiments and MD modeling, the elastic/yield response from the vastly different characteristic strain rates can be easily correlated.

TL;DR: In this paper, the authors show that opening a sizeable band gap of silicene without degrading its carrier mobility can be achieved by using hybrid structures with non-covalent interface interactions.

TL;DR: In this article, the authors give calculations of dispersion interactions of ions with other ions and with water molecules via symmetry adapted perturbation theory with density functional theory (DFT-SAPT).

TL;DR: In this paper, the structural and electronic properties of a dilute solution of NaCl in water were investigated using ab initio molecular dynamics with semilocal and hybrid functionals.

TL;DR: In this article, it was shown that using frequency-modulated microwave irradiation can improve DNP at 1.2 K and 6.7 T in the temperature range 10−50 K.

TL;DR: In this paper, a three-dimensional free-standing graphene oxide foam (GOF) was explored as an exceptionally absorbent for the removal of heavy metal ions, which demonstrated that GOF had superior adsorption ability and good recyclability towards a wide range of metals ions, such as Zn 2+, Fe 3+, Pb 2+, and Cd 2+.

TL;DR: In this paper, the enhancing effect of dimethylamine (DMA) on the production of stable H2SO4-H2O clusters has been studied using the density functional theory (DFT).

TL;DR: In this article, the authors investigate how different DFT functionals (M06-2X, PW91, ω B97X-D) and basis sets affect the thermal contribution to the Gibbs free energy and single point energy.

TL;DR: In this article, the effect of the charges around the pore on the separation of H2S/CH4 mixture using a porous graphene membrane is investigated by molecular dynamics simulations.

TL;DR: In this article, the relationship between room temperature ionic liquids (RTILs) dynamics and structure has been investigated using time resolved fluorescence anisotropy measurements in the organic and ionic regions of RTILs.

TL;DR: In this paper, the authors used vibrational spectroscopy in form of calculated infrared and depolarized Raman scattering spectra to measure the E⋯E′ pnicogen bond strength.

TL;DR: In this article, a four-dimensional intermolecular potential energy surface (PES) for two rigid carbon dioxide molecules was determined from quantum-chemical ab initio calculations using basis sets up to aug-cc-pVQZ supplemented with bond functions.

TL;DR: In this article, the authors studied the properties of boron clusters using quantum chemical computations and found that the most stable B 42 (C 2h ) isomer is a triple ring tube with consistent σ+π diatropic magnetic responses making it a tubular aromatic species.

TL;DR: In this article, a surface modification of nanosilica with 3-mercaptopropyl trimethoxysilane (MPTMS) has been investigated and the results show that the organic functional groups are successfully grafted onto the nanosILica surface and the grafting ratio firstly increases and then decreases with the increasing MPTMS.

TL;DR: In this article, the rate constant of the reaction (R1) OH + CH 3 O 2 → products has been measured at 294 k by simultaneous coupling of Laser Induced Fluorescence (LIF) and cw-Cavity Ring Down Spectroscopy (cw-CDRS) to laser photolysis.

TL;DR: In this article, the authors provide a dynamical interpretation of the recently identified "roaming" mechanism for molecular dissociation reactions in terms of geometrical structures in phase space.

TL;DR: In this paper, the catalytic effect of inorganic acids in the troposphere (e.g., HNO3, H2SO4 and HClO4) on the vinyl alcohol-acetaldehyde tautomerization reaction was examined.

TL;DR: In this paper, a planar and stable graphene allotrope composed of a combination of the four-, six- and eight-membered rings of the (4, 6, six, 8) topology was predicted.

TL;DR: In this article, a vibrational sum frequency scattering measurements were performed on deuterated hexadecane oil nanodroplets dispersed in aqueous pH neutral and basic solutions, and the predominant symmetry of the observed vibrational signatures was derived using nonlinear light scattering theory.

TL;DR: In this article, photo-fragments of the HBC cation were measured upon irradiation by an unfocused Nd:YAG laser (532nm) for different experimental conditions, using quadrupole ion trap, time-of-flight mass spectrometry.

TL;DR: In this article, a preparation of Ni(OH)2/CNTs nanoflake composites for supercapacitor applications was reported, and the composites were synthesized using a facile and cost-effective chemical precipitation method.

TL;DR: In this article, the authors investigated dielectric relaxation in aqueous ionic solutions by terahertz time-domain spectroscopy to elucidate the ionic hydration effect on the water structure.

TL;DR: In this paper, a set of 12 metal-organic frameworks (MOFs) for iodine capture using a molecular modeling were evaluated and the simulation results provided insights into the influence of pore volume and surface area that influence the storage capacity.

TL;DR: In this article, ZTS crystals were grown by slow evaporation technique and FTIR and Raman analysis was performed to identify functional groups present by identifying various functional groups with different morphology.

TL;DR: In this paper, gas phase reactions for the production of acetic, formic and propanoic acid were investigated by DFT calculations, and the results showed that CO2 and CH4 react to form new molecules.