Related papers: Reaction Dynamics for the [NNO] System from State-…
A new analytical potential energy surface (PES) has been constructed for H$_2^+$-He using a reproducing kernel Hilbert space (RKHS) representation from an extensive number of $ab initio$ energies computed at the multi-reference and full…
The $^{14}\textrm{N(p,}\gamma\textrm{)}^{15}\textrm{O}$ reaction is the slowest reaction of the carbon-nitrogen cycle of hydrogen burning and thus determines its rate. The precise knowledge of its rate is required to correctly model…
A stochastic resolution of identity approach (sRI) is applied to the second-order coupled cluster singles and doubles (CC2) model to calculate the ground-state energy. Utilizing a set of stochastic orbitals to optimize the expensive tensor…
A Regge approach to the reaction processes $\gamma p\to\pi^-\Delta^{++}$ and $\gamma p\to\pi^+\Delta^0$ is presented for the description of existing data up to $E_\gamma= 16$ GeV. The model consists of the $t$-channel…
Constructing a thermodynamic framework for nonequilibrium systems remains a major challenge, as quantities such as temperature and free energy often become ambiguous when inferred solely from steady-state properties. Here we take a…
Review of calculation results for astrophysical S-factor of the 14N(p,gamma)15O capture reaction in the p14N channel of 15O was presented. It was carried out in the frame of the modified potential cluster model, taking into account…
We present a combined experimental/theoretical study of Pt$_n$/SiO$_2$ and Pt$_n$Sn$_x$/SiO$_2$ (n = 4, 7) model catalysts for the endothermic dehydrogenation of hydrocarbons, using the ethylene intermediate as a model reactant. Supported…
We consider a system of $N$ bosons where the particles experience a short range two-body interaction given by $N^{-1}v_N(x)=N^{3\beta-1}v(N^\beta x)$ where $v \in C^\infty_c(\mathbb{R}^3)$, without a definite sign on $v$. We extend the…
A comprehensive multi-electronic-state model for OH + HO2 -> O2 + H2O has been developed through extensive multi-reference configuration interaction (MRCI) calculations, aiming to elucidate two key experimental observations: (1) an…
Resonant photoemission at the Ti 2p and O 1s edges on a Nb-doped SrTiO3 thin film revealed that the coherent state (CS) at the Fermi level (EF) had mainly Ti 3d character whereas the incoherent in-gap state (IGS) positioned ~1.5 eV below EF…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
We review the ab initio symmetry-adapted (SA) framework for determining the structure of stable and unstable nuclei, along with related electroweak, decay and reaction processes. This framework utilizes the dominant symmetry of nuclear…
SiC$_2$ is a fascinating molecule due to its unusual bonding and astrophysical importance. In this work, we report the first global potential energy surface (PES) for ground-state SiC$_2$ using the…
Very recently the NICER collaboration has published the first-ever accurate measurement of mass and radius together for PSR J0030+0451, a nearby isolated quickly-rotating neutron star (NS). In this work we set the joint constraints on the…
We investigated the ultrafast structural dynamics of cyclobutanone following photoexcitation at $\lambda=200$ nm using gas-phase megaelectronvolt ultrafast electron diffraction. Our investigation complements the simulation studies of the…
Rotational and vibrational energy relaxation (RER and VER) of N$_2$O embedded in xenon and SF$_6$ environments ranging from the gas phase to the liquid, including the supercritical regime, is studied at a molecular level. Calibrated…
The rovibronic structure of A$^2\Sigma^+$, B$^2\Pi$ and C$^2\Pi$ states of nitric oxide (NO)is studied with the aim of producing comprehensive line lists for its near ultraviolet spectrum. Empirical energy levels for the three electronic…
In view of the application to supernova simulations, we calculate neutrino reaction rates with nucleons via the neutral and charged currents in the supernova core in the relativistic random phase approximation (RPA) and study their effects…
We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H$_2$. The full-dimensional interaction potential surface was computed using the explicitly…
We continue the investigation of kinetic models of a system in contact via stochastic interactions with several spatially homogeneous thermal reservoirs at different temperatures. Considering models different from those investigated in…