Related papers: Structure and thermochemistry of K$_2$Rb, KRb$_2$ …
We have successfully synthesized single crystals, solved the crystal structure, and studied the magnetic properties of a new family of copper halides (C$_4$H$_{14}$N$_2$)Cu$_2X_6$ ($X$= Cl, Br). These compounds crystallize in an…
We investigate the intermolecular interactions between laser-cooled CaF and Ca, in their ground and excited electronic states, aiming to understand atom-exchange reaction pathways. Using state-of-the-art \textit{ab initio} quantum chemistry…
We employ collisions of individual atomic cesium (Cs) impurities with an ultracold rubidium (Rb) gas to probe atomic interaction with hyperfine- and Zeeman-state sensitivity. Controlling the Rb bath's internal state yields access to novel…
Two terbium tellurides, TbTe3 and Tb2Te5, were studied by means of thermodynamics, ultrafast pump-probe spectroscopy and torque magnetometry. While crystal structure and some physical properties of TbTe3 were established previously, the…
We treat the ground state, elementary excitations, and neutron scattering cross section for a system of trimers consisting of three tightly bound spins 1/2 on a distorted Kagom\'e lattice, subject to isotropic nearest neighbor (usually…
The lowest-energy structure, distribution of isomers, and their molecular properties depend significantly on the geometry and temperature. The total energy computations under DFT methodology are typically carried out at zero temperature;…
Three-body recombination is a chemical reaction where the collision of three atoms leads to the formation of a diatomic molecule. In the ultracold regime it is expected that the production rate of a molecule generally decreases with its…
One-dimensional systems of interacting atoms are an ideal laboratory to study the Kosterlitz-Thouless phase transition. In the renormalization group picture there is essentially a two-parameter phase diagram to explore. We first present how…
In a previous joint experimental and theoretical study of the barrierless chemical reaction C(1D) + H2 at low temperatures (300-50 K) [K. M. Hickson, J.-C. Loison, H. Guo, Y. V. Suleimanov, J. Phys. Chem. Lett., 2015, 6, 4194.], excellent…
The properties of the electronic ground state of the polar and paramagnetic chromium--closed-shell-atom molecules have been investigated. State-of-the-art \textit{ab initio} techniques have been applied to compute the potential energy…
The three-body recombination coefficient of a trapped ultracold atomic system, together with the corresponding two-body scattering length $a$, allow us to predict the energy $E_3$ of the shallow trimer bound state, using a universal scaling…
We report the structural and electron transport properties of 3R-Nb_{1+x}S_2 (x >= .07) and 3R-Ga_xNbS_2 (.1 <= x <= .33) prepared as polycrystalline pellets as well as single crystals grown by vapour transport. We observe a resistance…
Renaturation and hybridization reactions lead to the pairing of complementary single-stranded nucleic acids. We present here a theoretical investigation of the mechanism of these reactions in vitro under thermal conditions (dilute solutions…
We present in this paper the main structural features and enthalpy details for the energy profiles of the title reactions, both for the exothermic (forward) path to NH$_{3}$ formation and for the endothermic (reverse) reaction to…
We consider ultracold collisions of polar molecules confined in a one dimensional optical lattice. Using a quantum scattering formalism and a frame transformation method, we calculate elastic and chemical quenching rate constants for…
The reaction between D$^+$ and H$_2$ plays an important role in astrochemistry at low temperatures and also serves as a prototype for simple ion-molecule reaction. Its ground $\tilde{X}~^1A^{\prime}$ state has a very small thermodynamic…
Progress in ultracold experiments with polar molecules requires a clear understanding of their interactions and reactivity at ultra-low collisional energies. Two important theoretical steps in this process are the characterization of…
Under certain circumstances, three or more interacting particles may form bound states. While the general few-body problem is not analytically solvable, the so-called Efimov trimers appear for a system of three particles with resonant…
We use first-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a function of temperature, pressure, and cell volume in the flexible metal-organic…
This paper deals with the electronic structure of RbSr, a molecule possessing both a permanent magnetic and electric dipole moment in its own frame allowing its manipulation with external fields. Two complementary ab-initio approaches are…