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A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
Water (H$_2$O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H$_2$O + H$_2$O collisions are important in modeling environments rich in water…
Chemical shifts and J-couplings are fundamental parameters in NMR spectroscopy as they provide structural information about molecules. Extracting these quantities from isotopes such as carbon or nitrogen results in reduced sensitivity due…
We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, the system is rigorously projected onto selected rotational…
Strong electric fields can be used to align molecules. However, a non-polar molecule such as H$_2$ has no preference for its orientation. There are thus two equivalent configurations with equal energy separated by a potential-energy…
A survey is given on the applications of hydrodynamic model of nucleus-nucleus collisons, focusing especially on i) the resolution of hydrodynamic equations for arbitrary configurations, by using the smoothed-particle hydrodynamic approach;…
Quantum tunneling reactions play a significant role in chemistry when classical pathways are energetically forbidden, be it in gas phase reactions, surface diffusion, or liquid phase chemistry. In general, such tunneling reactions are…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
The United States Department of Energy (DOE) has set ambitious targets for hydrogen storage materials for onboard light-duty cars which are to be achieved by 2027. One of the major problems in solid hydrogen storage materials is the…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
For one-neutron halo nuclei, the cross section for elastic scattering and breakup at intermediate energy exhibit similar angular dependences. The Recoil Excitation and Breakup (REB) model of reactions elegantly explains this feature. It…
We present a method to calculate neutron scattering cross sections for deformed nuclei using many--body wavefunctions described with multiple reference states. Nuclear states are calculated with the generator coordinate method using a low…
The concept of machine learning configuration interaction (MLCI) [J. Chem. Theory Comput. 2018, 14, 5739], where an artificial neural network (ANN) learns on the fly to select important configurations, is further developed so that accurate…
Artificial neural network potentials (NNPs) have emerged as effective tools for understanding atomic interactions at the atomic scale in various phenomena. Recently, we developed highly transferable NNPs for {\alpha}-iron and…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
We investigate fusion cross section of a nucleus with a valence neutron, using the time-dependent wave-packet method. For a stable projectile, in which the valence neutron is tightly bound (e_n < -3 MeV), the neutron could enhance the…
The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…
The design of moderators and cold sources of neutrons is a key point in research-reactor physics, requiring extensive knowledge of the scattering properties of very important light molecular liquids such as methane, hydrogen and their…
Recently a new observable to study halo nuclei was introduced, based on the ratio between breakup and elastic angular cross sections. This new observable is shown by the analysis of specific reactions to be independent of the reaction…