相关论文: Thermal and Vibrationally Activated Decomposition …
Correlated transition metal oxides present exciting prospects as switches or memory and storage devices owing to the possibility to control electronic properties using various external stimuli. While their complex behaviour is known to stem…
The dynamics and spectroscopy of the small (H$_2$COO) and large (CH$_3$CHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW) and in bulk water are investigated using validated energy…
A database of kinetic processes for nitrogen shocked flows was built using vibronic-specific state-to-state models. The Forced-Harmonic-Oscillator model (FHO), which is more physically accurate in the high temperature regime than the…
Among the numerous molecular systems found in the interstellar medium (ISM), vinyl cyanide is the first identified olephinic nitrile. While it has been observed in various sources, its detection in Sgr B2 is notable as the 2$_{11}$-2$_{12}$…
The temperature dependence of the rate of the reaction CH_4+H \to CH_3+H_2 is studied using classical collision theory with a temperature-dependent effective potential derived from a path integral analysis. Analytical expressions are…
We study a diffuse-interface model for thermally driven phase separation in viscous incompressible mixtures. The system couples a convective Cahn-Hilliard equation for the order parameter with a Stokes subsystem for the velocity-pressure…
The effect of core excitation in the elastic scattering and breakup of a two-body halo nucleus on a stable target nucleus is studied. The structure of the weakly-bound projectile is described in the weak-coupling limit, assuming a…
We formulate a vibrationally resolved kinetics for molecular hydrogen and its cation in the primordial Universe chemistry. Formation, destruction and relaxation processes for each vibrational level are studied and included as chemical…
Epitaxially grown SrTiO$_{3}$ (STO) thin films are material enablers for a number of critical energy-conversion and information-storage technologies like electrochemical electrode coatings, solid oxide fuel cells and random access memories.…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
We report combined studies on the prototypical S(^1D_2) + H2 insertion reaction. Kinetics and crossed-beam experiments are performed in experimental conditions approaching the cold energy regime, yielding absolute rate coefficients down to…
Thermal rate constants and several kinetic isotope effects were evaluated for the OH + CH4 hydrogen abstraction reaction using two kinetics approaches, ring polymer molecular dynamics (RPMD), and variational transition state theory with…
Photo-induced insulator-metal transition in VO$_2$ and the related transient and multi-timescale structural dynamics upon photoexcitation are explained within a unified framework. Holes created by photoexcitation weaken the V-V bonds and…
The temperature and density dependence of the relaxation times, thermal conductivity, shear viscosity and bulk viscosity for a hot and dense gas consisting of pions, kaons and nucleons have been evaluated in the kinetic theory approach. The…
Electron-impact vi->vf vibrational excitations cross sections, involving rovibrationally excited N_{2}(v_{i}, J) and NO(v_{i}, J) molecules (fixed J), are calculated for collisions occurring through the nitrogen resonant electronic state…
We have implemented vibronic dynamics for simulations of the third order coherent response of electronic dimers. In the present communication we provide the full and detailed description of the dynamical model, recently used for simulations…
Glycolaldehyde (HOCH$_2$CHO) and ethylene glycol ((CH$_2$OH)$_2$) are two complex organic molecules detected in the hot cores and hot corinos of several star-forming regions. The ethylene glycol/glycolaldehyde abundance ratio seems to show…
We study the relationship between mixed state entanglement and thermal phase transitions. As a typical example, we compute the holographic entanglement entropy (HEE), holographic mutual information (MI) and the holographic entanglement of…
In this work, the effect of the range of the dispersive interactions in the determination of the three-phase coexistence line of the CO$_2$ and CH$_4$ hydrates has been studied. In particular, the temperature ($T_3$) at which solid hydrate,…
Recent astronomical observations have shown that interstellar complex organic molecules (COMs) exist even in cold environments ($\sim$10 K), while various interstellar COMs have conventionally been detected in the hot gas ($\gtrsim$ 100 K)…