Related papers: Decomposition of formic acid
Hydrazine stands out as the most generally used chemical-reducing agent for reducing graphene oxide. Despite numerous experimental and theoretical investigations into the reduction reaction, the reduction mechanism remains unclear. In this…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
FFT-based solvers are increasingly used by many researcher groups interested in modelling the mechanical behavior associated to a heterogeneous microstructure. A development is reported here that concerns the viscoelastic behavior of…
Thermochemical characteristics of Nd1+xBa2-xCu3Oy solid solutions were studied by solution calorimetry. Dependences of formation enthalpies from Nd content were constructed. It was established that decomposition of solid solution on the…
The Fermi surface depletion of beta-stable nuclear matter is calculated to study its effects on several physical properties which determine the neutron star thermal evolution. The neutron and proton Z factors measuring the corresponding…
We propose an efficient mechanism for the evaporative cooling of trapped fermions directly into quantum degeneracy. Our idea is based on an electric field induced elastic interaction between trapped atoms in spin symmetric states. We…
This note elaborates the procedures involved in the derivation of breakup densities in nuclear fragmentation. It is stressed that the formalism employed in the analysis served only as a spectral fitting function and does not imply any…
We elucidate the mechanism of cold denaturation through constant-pressure simulations for a model of hydrophobic molecules in an explicit solvent. We find that the temperature dependence of the hydrophobic effect is the driving…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
While many studies have been reported on the reactions of aliphatic hydrocarbons, the chemistry of cyclic hydrocarbons has not been explored extensively. In the present work, a theoretical study of the gas-phase unimolecular decomposition…
The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…
In order to simulate the effects of energetic charged particles present in the solar wind colliding with the cometary gaseous formic acid molecule (HCOOH), laboratory experiments have been performed. The absolute ionisation and dissociation…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
Cupric oxide is multiferroic at unusual high temperatures. From density functional calculations we find that the low-T magnetic phase is paraelectric and the higher-T one ferroelectric, with a size and direction of polarization in good…
We perform a Fourier space decomposition of the dynamics of non-linear cosmological structure formation in LCDM models. From N-body simulations involving only cold dark matter we calculate 3-dimensional non-linear density, velocity…
We show that two-dimensional systems of deformable particles undergo a continuous liquid-hexatic transition upon compression or cooling, but no hexatic-solid transition-even at zero temperature and high density. Numerical simulations reveal…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
This paper reviews the present understanding of the origin of ferromagnetic response of diluted magnetic semiconductors and diluted magnetic oxides as well as in some nominally magnetically undoped materials. It is argued that these systems…
We investigate neutralization processes (especially thermal surface neutralization), which are required for the magneto-optical trapping of radioactive atoms. A variety of neutralization methods are first summarized: neutral beam injection…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…