Related papers: A microscopic perspective on heterogeneous catalys…
Nucleosynthesis beyond Fe poses additional challenges not encountered when studying astrophysical processes involving light nuclei. Generally higher temperatures and nuclear level densities lead to stronger contributions of transitions on…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
We review the basic definitions of the direct microscopic formalism (DMF) and the corresponding model code TRANSNU, to describe pre-equilibrium nuclear systems, as elements of the grand canonical ensemble. We analyze its inconsistencies,…
Radiation-reaction in the interaction of ultra-relativistic electrons with a strong external electromagnetic field is investigated using a kinetic approach in the weakly quantum regime ($\chi \lesssim 1$, with $\chi$ the electron quantum…
The holographic product formula is used to determine the general form taken by holographic spectral functions in the near-extremal hydrodynamic regime, with energy $\omega$, momentum $k$ and temperature $T$ much smaller than a hard scale…
Strong changes in bulk properties, such as modulus and viscosity, are observed near the glass transition temperature, T_{g}, of amorphous materials. For more than a century, intense efforts have been made to define a microscopic origin for…
The characteristics of the thermal radiation are investigated using a two - component model, with the hard component being described by the Color Glass Condensate formalism. The inclusive transverse momentum spectra of charged hadrons…
Based on bond arguments, a Hamiltonian is introduced to describe the fundamental physics of the collective rotations of oxygen atoms in oxides. Values for the relevant material parameters are estimated for silica and Cu oxides.…
Computing reactive trajectories and free energy (FE) landscapes associated to rare event kinetics is key to understanding the dynamics of complex systems. The analysis of the FE surface on which the underlying dynamics takes place has…
A model Hamiltonian for the reaction CH$_4^+ \rightarrow$ CH$_3^+$ + H, parametrized to exhibit either early or late inner transition states, is employed to investigate the dynamical characteristics of the roaming mechanism. Tight/loose…
We introduce a framework to investigate ab-initio the dynamics of rare thermally activated reactions. The electronic degrees of freedom are described at the quantum-mechanical level in the Born-Oppenheimer approximation, while the nuclear…
Intermolecular hydrogen transfer free radical reactions are common in the combustion process and in a number of organic chemistry reactions. Therefore, evaluating the pressure and temperature-dependent rate constants of them is of great…
Recent experiments and computer simulations show that supercooled liquids around the glass transition temperature are "dynamically heterogeneous" [1]. Such heterogeneity is expected from the random first order transition theory of the glass…
Precise solutions of the Hartree-Fock equations for the ground state of the hydrogen molecule are obtained for a wide range of internuclear distances R by means of a two-dimensional fully numerical mesh computational method. The spatial…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
The present letter describes an atomic scale investigation of a chemical reaction for selective hydrogen production. This clean fuel is a sustainable energy source. Because electron transfer is the key to such reactions, accurate methods…
We study the thermodynamic formalism for suspension flows over countable Markov shifts with roof functions not necessarily bounded away from zero. We establish conditions to ensure the existence and uniqueness of equilibrium measures for…
Over 85% of all chemical industry products are made using catalysts, with the overwhelming majority of these employing heterogeneous catalysts functioning at the gas-solid interface. Consequently, optimizing catalytic reactor design…
The dynamics of few two-level atoms interacting with one cavity mode is described in master equation formalism. Two different configurations are considered: a transient one with all atoms initially in the excited state and a stationary one…
CO2 hydrogenation to hydrocarbon refers to an indirect pathway of CO2 utilization. Among them, the conversion of CO2 with green H2 to sustainable aviation fuel (SAF) with high energy density has gained much attention. It offers a promising…