Related papers: Neutral and ionic dopants in helium clusters: inte…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
A four-dimensional potential energy surface for the interaction between He and HCN with vibrational bending is presented. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a…
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…
Elastic interaction of pressurized spherical cavities embedded in a three-dimensional hyperelastic medium is computationally analyzed. Using finite element analysis across several positive and negative pressure scenarios, we calculate the…
The interaction of a bulk electron with conducting surfaces is studied by means of Bohm-Pines transformation in the second quantization formalism. The effective interaction potentials are obtained for the case of one plane and two plane…
The H1 and ZEUS collaborations have searched for signals of physics beyond the Standard Model in ep collisions at a center-of-mass energy of 301-319 GeV. During the HERA I phase each experiment accumulated an integrated luminosity of about…
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…
Lithium thiophosphate (LPS) is a promising solid electrolyte for next-generation lithium-ion batteries due to its superior energy storage, high ionic conductivity, and low-flammability components. Despite its potential, the high reactivity…
Between 1992 and 2007, the HERA accelerator provided $ep$ collisions at center of mass energies beyond $300 \ {\rm GeV}$ at the interaction points of the H1 and ZEUS experiments. Interesting results to emerge relate to the newly accessed…
In this work, we present a new fitting of the Na+HF potential energy surface (PES) utilizing a new optmization method based in Genetic Algorithm. Topology studies, such as isoenergetic contours and Minimum Energy Path(MEP), show that the…
The $^3$H+$^3$He cluster structure in $^6$Li was investigated by the $^3$H($\alpha$,$^3$H $^3$He)n kinematically complete experiment at the incident energy $E_\alpha$ = 67.2 MeV. We have observed two resonances at $E_x^*$ = 21.30 and 21.90…
High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES are comparisons with judiciously chosen…
The two-neutron RPA model has been used to describe helium isotopes with N (the neutron number) = 4, 6, 7, 8 in their ground and excited states. The properties of all these isotopes are given by a single system of equations so that their…
We study the relation of the potential energy landscape (PEL) topography to relaxation dynamics of a small model glass former of Lennard-Jones type. The mechanism under investigation is the hopping betweem superstructures of PEL mimima,…
We investigate the endofullerene system Ne@C$_{70}$, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compare a plethora of electronic structure methods including:…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
It is difficult to relate the properties of liquids and glasses directly to their structure because of complexity in the structure which defies precise definition. The potential energy landscape (PEL) approach is a very insightful way to…
Low-energy E < 2 eV electron elastic collisions with Ge, Sn and Pb atoms yield stable excited Ge-, Sn- and Pb- anions. The recent Regge-pole methodology is used with Thomas-Fermi type potential incorporating the crucial core-polarization…
The description of the properties of liquid Helium is a challenge for any microscopic many-body theory. In this context, we study the ground state and the excitation spectrum of one $^3$He impurity in liquid $^4$He at T=0 with the aim of…
We probe the physical conditions in high-redshift damped Ly-alpha systems using the observed molecular fraction and the rotational excitation of molecular hydrogen. We report two new detections of H2 at z = 2.402 and 1.989 toward,…