Related papers: Roaming in acetaldehyde
Electrochemical Impedance Spectroscopy and Raman studies are performed on fast ion conducting, AgI-Ag2O-MoO3 glasses, over a wide range of composition to understand the features of structure, ion migration and their correlation. These…
A particle subject to successive, random displacements is said to execute a random walk (in position or some other coordinate). The mathematical properties of random walks have been very thoroughly investigated, and the model is used in…
A new type of, called stereo-specific entangled, roaming mechanism is presented in the reaction of structurally unstable B5 cluster with the hydrogen atom, by using the direct ab initio trajectory calculation with a practical level of DFT…
We characterize the super-diffusive dynamics of tracer particles in an electrohydrodynamically driven emulsion of oil droplets in an immiscible oil medium, where the amplitude and frequency of an external electric field are the control…
We study the dynamics of interacting lattice fermions with random hopping amplitudes and random static potentials, in presence of time-dependent electromagnetic fields. The interparticle interaction is short-range and translation invariant.…
Trajectories of endosomes inside living eukaryotic cells are highly heterogeneous in space and time and diffuse anomalously due to a combination of viscoelasticity, caging, aggregation and active transport. Some of the trajectories display…
We present large-scale molecular dynamics simulations for a coarse-grained model of polymer melts in equilibrium. From detailed Rouse mode analysis we show that the time-dependent relaxation of the autocorrelation function (ACF) of modes…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…
We report results from the molecular dynamics simulations of a binary colloidal mixture subjected to an external potential barrier along one of the spatial directions at low volume fraction, {\phi} = 0.2. The variations in the asymmetry of…
Methanol and its precursor formaldehyde are among the most studied organic molecules in the interstellar medium and are abundant in the gaseous and solid phases. We recently developed a model to simulate CO hydrogenation via H atoms on…
Context. Tens of light hydrides and small molecules have now been detected over several hundreds sight lines sampling the diffuse interstellar medium (ISM) in both the Solar neighbourhood and the inner Galactic disk. They provide…
We report on a systematic study of the density dependence of mobility in a low-density Carbon-doped (100) GaAs two-dimensional hole system (2DHS). At T= 50 mK, a mobility of 2.6 x 10^6 cm^2/Vs at a density p=6.2 x 10^10 cm^- was measured.…
Using low-temperature scanning tunneling microscopy we find that perylenetetracarboxylic-dianhydride on Au(788) exhibits three coexisting adsorption phases. Single-molecule tunneling spectroscopy reveals orbital energies, which differ in…
The end-to-end dynamics of the smallest energized Criegee intermediate, H$_2$COO, was characterized for vibrational excitation close to and a few kcal/mol above the barrier for hydrogen transfer. From an aggregate of at least 5 $\mu$s of…
Methyl acetate (CH_3COOCH_3) has been recently observed by IRAM 30 m radio telescope in Orion though the presence of its deuterated isotopomers is yet to be confirmed. We therefore study the properties of various forms of methyl acetate,…
We report experimental evidences of anomalous kinetic roughening in the stable displacement of an oil-air interface in a Hele-Shaw cell with strong quenched disorder. The disorder consists on a random modulation of the gap spacing…
A basis of Bloch waves, distorted locally by the random potential, is introduced for electrons in the Anderson model. Matrix elements of the Hamiltonian between these distorted waves are averages over infinite numbers of independent…
We study a two-dimensional diffusive motion of a tracer particle in restricted, crowded anisotropic geometries. The underlying medium is the same as in our previous work [J. Chem. Phys. 140, 044706 (2014)] in which standard, gaussian…
Acetaldehyde (AA) isomerization (to vinylalcohol, VA) and decomposition (into either CO+CH$_4$ and H$_2$+H$_2$CCO) is studied using a fully dimensional, reactive potential energy surface represented as a neural network (NN). The NN, trained…
We study the differences in electrical charge transport dynamics of the conductivity enhancement of poly(3,4-ethylenedioxythiophene) (PEDOT) derivatives under geometrical confinement. The results of polymer blend poly(3,4-ethylene…